LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 2 1 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.71005 -514.71005 4539.9792 -1720.3504 -1720.3504 17060.638 -514.71005 0 100 -515.52678 -515.52678 20.419582 -29.680723 65.89011 25.049358 -515.52678 0 200 -515.53892 -515.53892 7.025265 14.194487 -3.7398701 10.621178 -515.53892 0 300 -515.54007 -515.54007 5.3882213 23.073538 -15.512727 8.603853 -515.54007 0 400 -515.54015 -515.54015 -3.7719998 5.9218338 -8.2291142 -9.0087191 -515.54015 0 500 -515.75568 -515.75568 -273.01063 1608.4663 -3469.1362 1041.6381 -515.75568 0 600 -515.95366 -515.95366 -602.93806 -695.02701 -142.23173 -971.55542 -515.95366 0 700 -516.0265 -516.0265 320.55466 -95.262816 517.24559 539.6812 -516.0265 0 800 -516.05196 -516.05196 -112.85824 -242.34158 177.0228 -273.25592 -516.05196 0 900 -516.06346 -516.06346 -51.944406 -37.069087 -29.901496 -88.862635 -516.06346 0 1000 -516.07274 -516.07274 -466.23472 -495.89318 -494.53613 -408.27484 -516.07274 0 1100 -516.07578 -516.07578 -11.470453 -30.696423 -7.2573671 3.5424306 -516.07578 0 1200 -516.07692 -516.07692 103.69203 84.517071 105.8255 120.7335 -516.07692 0 1300 -516.07804 -516.07804 -42.917429 -88.143855 135.09347 -175.7019 -516.07804 0 1400 -516.07925 -516.07925 -14.435416 -13.176259 21.124523 -51.254512 -516.07925 0 1500 -516.07975 -516.07975 -51.507857 -57.705637 7.4920909 -104.31003 -516.07975 0 1600 -516.08006 -516.08006 -12.878249 -20.249343 16.49657 -34.881974 -516.08006 0 1700 -516.08011 -516.08011 -1.0396802 -0.42132065 -2.0567956 -0.64092435 -516.08011 0 1800 -516.08012 -516.08012 4.1892318 10.03896 -4.9955158 7.5242509 -516.08012 0 1900 -516.08013 -516.08013 -0.34693012 0.091176913 -0.47733225 -0.65463502 -516.08013 0 2000 -516.08013 -516.08013 -1.1464644 2.7868271 -1.9837139 -4.2425064 -516.08013 0 2100 -516.08013 -516.08013 0.19516493 1.2688332 0.34691301 -1.0302515 -516.08013 0 2200 -516.08013 -516.08013 0.74410927 0.92573578 0.63818181 0.66841023 -516.08013 0 2300 -516.08013 -516.08013 0.12428676 0.2604609 -0.14154742 0.2539468 -516.08013 0 2400 -516.08013 -516.08013 0.58218586 0.70850689 0.85451524 0.18353546 -516.08013 0 2500 -516.08013 -516.08013 -0.023363865 -0.024059351 -0.022654881 -0.023377364 -516.08013 0 2598 -516.08013 -516.08013 0.0009671684 -0.0027568408 -0.0005398679 0.0061982139 -516.08013 0 Loop time of 4.23129 on 1 procs for 2598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.710047928 -516.080131351 -516.080131351 Force two-norm initial, final = 15.1942 1.0115e-05 Force max component initial, final = 13.4682 4.89342e-06 Final line search alpha, max atom move = 1 4.89342e-06 Iterations, force evaluations = 2598 5193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0718 | 3.0718 | 3.0718 | 0.0 | 72.60 Neigh | 0.68554 | 0.68554 | 0.68554 | 0.0 | 16.20 Comm | 0.14498 | 0.14498 | 0.14498 | 0.0 | 3.43 Output | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3284 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4835 ave 4835 max 4835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 1039 Dangerous builds = 611 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2598 -514.62443 -514.62443 4613.8495 2891.884 -6337.6121 17287.277 -514.62443 0 2600 -514.71507 -514.71507 3183.6535 4541.6153 7348.7454 -2339.4003 -514.71507 0 2700 -515.43675 -515.43675 -95.005586 36.689355 -234.75107 -86.955038 -515.43675 0 2800 -515.82666 -515.82666 -509.93094 -1984.6042 -165.56381 620.37516 -515.82666 0 2900 -516.02703 -516.02703 2101.9309 5293.2176 -114.01357 1126.5888 -516.02703 0 3000 -516.06295 -516.06295 158.76356 74.521358 366.36501 35.404317 -516.06295 0 3100 -516.06676 -516.06676 -78.043385 -78.731368 -62.412102 -92.986684 -516.06676 0 3200 -516.06832 -516.06832 11.91083 -6.1730215 -51.235619 93.141131 -516.06832 0 3300 -516.06876 -516.06876 -61.169393 -56.79089 -58.328484 -68.388806 -516.06876 0 3400 -516.06904 -516.06904 -3.8371574 -6.4790542 5.1120628 -10.144481 -516.06904 0 3500 -516.06905 -516.06905 -0.21676149 0.045855444 -0.18848743 -0.50765248 -516.06905 0 3600 -516.06905 -516.06905 -0.51653065 -0.8785621 -1.8780224 1.2069925 -516.06905 0 3700 -516.06905 -516.06905 -0.023719997 0.15749999 -0.4066116 0.17795161 -516.06905 0 3800 -516.06905 -516.06905 -0.065065219 -0.69924672 0.52356167 -0.019510608 -516.06905 0 3900 -516.06905 -516.06905 0.17517135 0.17525405 0.20023162 0.15002837 -516.06905 0 4000 -516.06905 -516.06905 -0.1399591 -0.11430856 -0.25732961 -0.04823914 -516.06905 0 4096 -516.06905 -516.06905 -0.034035357 -0.02917609 -0.0071755935 -0.065754389 -516.06905 0 Loop time of 2.31009 on 1 procs for 1498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.624427488 -516.069053134 -516.069053134 Force two-norm initial, final = 16.1676 7.04282e-05 Force max component initial, final = 13.6483 5.19126e-05 Final line search alpha, max atom move = 1 5.19126e-05 Iterations, force evaluations = 1498 2994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7498 | 1.7498 | 1.7498 | 0.0 | 75.74 Neigh | 0.29825 | 0.29825 | 0.29825 | 0.0 | 12.91 Comm | 0.075876 | 0.075876 | 0.075876 | 0.0 | 3.28 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1858 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 469 Dangerous builds = 263 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4096 -516.06905 -516.06905 -0.034035357 -0.02917609 -0.0071755933 -0.065754388 -516.06905 0 4100 -516.06905 -516.06905 -0.0017359339 -0.0027433034 -0.00089290047 -0.001571598 -516.06905 0 4200 -516.06905 -516.06905 -0.0001902577 0.00010370111 -0.0004066336 -0.00026784061 -516.06905 0 4300 -516.06905 -516.06905 4.4042239e-08 2.6252203e-08 6.0319454e-08 4.555506e-08 -516.06905 0 4400 -516.06905 -516.06905 2.344217e-10 -6.2493001e-09 -7.1565641e-10 7.6682216e-09 -516.06905 0 4432 -516.06905 -516.06905 7.0823587e-09 -1.1452291e-08 4.1163862e-08 -8.4644945e-09 -516.06905 0 Loop time of 0.450494 on 1 procs for 336 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.069053134 -516.069053134 -516.069053134 Force two-norm initial, final = 6.88472e-05 3.4717e-11 Force max component initial, final = 5.19133e-05 3.2499e-11 Final line search alpha, max atom move = 1 3.2499e-11 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39651 | 0.39651 | 0.39651 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012435 | 0.012435 | 0.012435 | 0.0 | 2.76 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.09 Other | | 0.04106 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4432 -516.05333 -516.05333 64.662068 -518.26911 548.03997 164.21535 -516.05333 0 4500 -516.05355 -516.05355 0.41412051 -1.8282514 7.3940442 -4.3234313 -516.05355 0 4600 -516.05355 -516.05355 2.8818953 1.5803777 3.607759 3.4575491 -516.05355 0 4700 -516.05355 -516.05355 -0.046953379 0.097137579 -0.18535022 -0.052647496 -516.05355 0 4800 -516.05355 -516.05355 0.0014853619 0.0005149804 0.002726421 0.0012146844 -516.05355 0 4900 -516.05355 -516.05355 -5.5731625e-06 4.1953286e-06 -1.6811417e-05 -4.1033987e-06 -516.05355 0 4945 -516.05355 -516.05355 4.7695066e-08 1.6262676e-07 9.9055312e-08 -1.1859687e-07 -516.05355 0 Loop time of 0.706713 on 1 procs for 513 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.053327987 -516.053549554 -516.053549554 Force two-norm initial, final = 0.611315 2.25597e-10 Force max component initial, final = 0.43268 1.28434e-10 Final line search alpha, max atom move = 1 1.28434e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61163 | 0.61163 | 0.61163 | 0.0 | 86.55 Neigh | 0.010989 | 0.010989 | 0.010989 | 0.0 | 1.56 Comm | 0.019984 | 0.019984 | 0.019984 | 0.0 | 2.83 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.09 Other | | 0.06332 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4945 -516.01239 -516.01239 178.21695 -455.76228 559.48286 430.93027 -516.01239 0 5000 -516.01305 -516.01305 13.492606 39.89096 16.120826 -15.533966 -516.01305 0 5100 -516.01306 -516.01306 0.012482588 -1.4826925 0.47182583 1.0483145 -516.01306 0 5200 -516.01306 -516.01306 0.0084684218 0.089289722 0.17666923 -0.24055369 -516.01306 0 5300 -516.01306 -516.01306 0.017104114 0.019816107 0.016614006 0.014882229 -516.01306 0 5400 -516.01306 -516.01306 -0.00018575412 -0.00012882045 -0.00013765487 -0.00029078704 -516.01306 0 5447 -516.01306 -516.01306 5.0628988e-05 4.2507223e-05 6.2211616e-05 4.7168126e-05 -516.01306 0 Loop time of 0.683915 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.012388033 -516.013062744 -516.013062744 Force two-norm initial, final = 0.672512 8.69222e-08 Force max component initial, final = 0.441729 4.9112e-08 Final line search alpha, max atom move = 1 4.9112e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58718 | 0.58718 | 0.58718 | 0.0 | 85.86 Neigh | 0.015944 | 0.015944 | 0.015944 | 0.0 | 2.33 Comm | 0.019711 | 0.019711 | 0.019711 | 0.0 | 2.88 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.09 Other | | 0.06034 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5447 -515.95592 -515.95592 263.82187 -361.09373 539.71144 612.8479 -515.95592 0 5500 -515.95705 -515.95705 -19.637672 -4.3902438 -48.786931 -5.7358408 -515.95705 0 5600 -515.95707 -515.95707 -0.29032528 1.4767214 -2.2229436 -0.1247536 -515.95707 0 5700 -515.95707 -515.95707 0.031846623 0.77943277 -1.3806914 0.69679846 -515.95707 0 5800 -515.95707 -515.95707 -0.026660818 -0.055280609 0.34601159 -0.37071343 -515.95707 0 5900 -515.95707 -515.95707 -3.1888942e-05 -0.00032063253 -0.00014842829 0.00037339399 -515.95707 0 6000 -515.95707 -515.95707 -6.6905549e-06 -4.8791811e-06 -8.0831129e-06 -7.1093709e-06 -515.95707 0 6100 -515.95707 -515.95707 -8.9793339e-08 -2.4400649e-07 4.508574e-08 -7.0459263e-08 -515.95707 0 6163 -515.95707 -515.95707 4.11006e-08 2.5383989e-07 -5.8737431e-08 -7.1800661e-08 -515.95707 0 Loop time of 0.984963 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.955919645 -515.957066213 -515.957066213 Force two-norm initial, final = 0.720311 2.14589e-10 Force max component initial, final = 0.48391 2.00505e-10 Final line search alpha, max atom move = 1 2.00505e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84413 | 0.84413 | 0.84413 | 0.0 | 85.70 Neigh | 0.026089 | 0.026089 | 0.026089 | 0.0 | 2.65 Comm | 0.027816 | 0.027816 | 0.027816 | 0.0 | 2.82 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.09 Other | | 0.08593 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6163 -515.89451 -515.89451 168.94403 -525.95484 385.51632 647.27059 -515.89451 0 6200 -515.89566 -515.89566 -28.593125 -28.329629 -11.720106 -45.729641 -515.89566 0 6300 -515.89571 -515.89571 0.038816264 0.4621169 -0.39913224 0.053464128 -515.89571 0 6400 -515.89571 -515.89571 -0.45964088 -0.087431024 -0.19595547 -1.0955362 -515.89571 0 6500 -515.89571 -515.89571 0.21418413 0.29184868 0.090846891 0.25985681 -515.89571 0 6600 -515.89571 -515.89571 0.020723267 0.0024063899 -0.0023800439 0.062143456 -515.89571 0 6700 -515.89571 -515.89571 -0.098841067 -0.017111993 -0.12999133 -0.14941988 -515.89571 0 6766 -515.89571 -515.89571 -0.0016420121 -0.00086603567 -0.0092895163 0.0052295156 -515.89571 0 Loop time of 0.868025 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.89450665 -515.895710802 -515.895710802 Force two-norm initial, final = 0.740587 1.15358e-05 Force max component initial, final = 0.511165 7.33595e-06 Final line search alpha, max atom move = 1 7.33595e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72298 | 0.72298 | 0.72298 | 0.0 | 83.29 Neigh | 0.044275 | 0.044275 | 0.044275 | 0.0 | 5.10 Comm | 0.025456 | 0.025456 | 0.025456 | 0.0 | 2.93 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.08 Other | | 0.07442 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6766 -515.83524 -515.83524 56.670628 -585.29492 236.34732 518.95949 -515.83524 0 6800 -515.83609 -515.83609 -20.099405 -13.507569 -29.082672 -17.707975 -515.83609 0 6900 -515.83614 -515.83614 4.9540798 1.4728749 -2.9238976 16.313262 -515.83614 0 7000 -515.83614 -515.83614 -0.55089481 -1.5250131 2.3639593 -2.4916306 -515.83614 0 7100 -515.83614 -515.83614 1.259973 2.889883 -0.82616607 1.7162021 -515.83614 0 7200 -515.83614 -515.83614 -0.066337116 -0.062554019 -0.21384919 0.077391862 -515.83614 0 7300 -515.83614 -515.83614 -0.0095951702 -0.0074352997 -0.025546481 0.0041962703 -515.83614 0 7336 -515.83614 -515.83614 -0.031137496 -0.045294432 -0.069163738 0.021045681 -515.83614 0 Loop time of 0.825142 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.83523866 -515.836138365 -515.836138365 Force two-norm initial, final = 0.658184 6.81011e-05 Force max component initial, final = 0.462267 5.46232e-05 Final line search alpha, max atom move = 1 5.46232e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68838 | 0.68838 | 0.68838 | 0.0 | 83.43 Neigh | 0.042084 | 0.042084 | 0.042084 | 0.0 | 5.10 Comm | 0.023767 | 0.023767 | 0.023767 | 0.0 | 2.88 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.08 Other | | 0.07009 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7336 -515.78368 -515.78368 -3.459546 -462.38887 94.711419 357.29882 -515.78368 0 7400 -515.78417 -515.78417 -10.480237 -11.392341 -12.332884 -7.7154865 -515.78417 0 7500 -515.78417 -515.78417 0.46856821 0.27335966 -0.33284506 1.46519 -515.78417 0 7600 -515.78417 -515.78417 1.0961081 0.40626437 1.5078901 1.3741696 -515.78417 0 7700 -515.78417 -515.78417 -0.004632122 -0.0051371549 -0.019467391 0.01070818 -515.78417 0 7800 -515.78417 -515.78417 -2.2380458e-05 0.0013438058 -0.0030180504 0.0016071033 -515.78417 0 7900 -515.78417 -515.78417 -1.1483186e-05 -2.4279694e-05 4.4671899e-06 -1.4637054e-05 -515.78417 0 7971 -515.78417 -515.78417 -3.7446467e-09 -5.8133784e-09 6.248917e-09 -1.1669479e-08 -515.78417 0 Loop time of 0.900537 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.783681634 -515.784173757 -515.784173757 Force two-norm initial, final = 0.47804 1.26924e-10 Force max component initial, final = 0.365212 2.43154e-11 Final line search alpha, max atom move = 1 2.43154e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7722 | 0.7722 | 0.7722 | 0.0 | 85.75 Neigh | 0.023277 | 0.023277 | 0.023277 | 0.0 | 2.58 Comm | 0.025381 | 0.025381 | 0.025381 | 0.0 | 2.82 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.08 Other | | 0.07877 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7971 -515.74382 -515.74382 7.914173 -283.34123 35.679679 271.40407 -515.74382 0 8000 -515.74403 -515.74403 7.3198071 -12.318777 17.361439 16.91676 -515.74403 0 8100 -515.74405 -515.74405 -1.4239906 -0.63956423 0.22998058 -3.8623881 -515.74405 0 8200 -515.74405 -515.74405 0.66854174 0.044195095 1.0315749 0.92985521 -515.74405 0 8300 -515.74405 -515.74405 0.0049449578 0.048603489 -0.0088513552 -0.02491726 -515.74405 0 8400 -515.74405 -515.74405 -4.4270214e-05 -0.0001027482 -0.00065446669 0.00062440425 -515.74405 0 8500 -515.74405 -515.74405 -1.2266248e-07 -1.894433e-10 -1.6362889e-07 -2.0416911e-07 -515.74405 0 8578 -515.74405 -515.74405 7.0753348e-11 2.6167282e-09 1.1895365e-09 -3.5940046e-09 -515.74405 0 Loop time of 0.851777 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.743816571 -515.744049493 -515.744049493 Force two-norm initial, final = 0.318386 1.18287e-11 Force max component initial, final = 0.223797 2.83847e-12 Final line search alpha, max atom move = 1 2.83847e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7365 | 0.7365 | 0.7365 | 0.0 | 86.47 Neigh | 0.015896 | 0.015896 | 0.015896 | 0.0 | 1.87 Comm | 0.023603 | 0.023603 | 0.023603 | 0.0 | 2.77 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.08 Other | | 0.07492 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8578 -515.71758 -515.71758 45.921166 -88.976728 -5.7425586 232.48279 -515.71758 0 8600 -515.71765 -515.71765 4.8166229 4.8949179 3.1024568 6.452494 -515.71765 0 8700 -515.71766 -515.71766 -0.98673172 -0.73517397 -0.64797395 -1.5770472 -515.71766 0 8800 -515.71766 -515.71766 0.0040378477 0.002913354 0.0075249992 0.0016751899 -515.71766 0 8900 -515.71766 -515.71766 -0.00073387417 -0.001542179 -0.0024791725 0.0018197289 -515.71766 0 8931 -515.71766 -515.71766 -8.881742e-06 1.3565827e-05 -2.0602982e-05 -1.9608071e-05 -515.71766 0 Loop time of 0.508021 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.717579399 -515.717662695 -515.717662695 Force two-norm initial, final = 0.199431 3.19157e-08 Force max component initial, final = 0.183629 1.62743e-08 Final line search alpha, max atom move = 1 1.62743e-08 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43697 | 0.43697 | 0.43697 | 0.0 | 86.01 Neigh | 0.011507 | 0.011507 | 0.011507 | 0.0 | 2.26 Comm | 0.014373 | 0.014373 | 0.014373 | 0.0 | 2.83 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.08 Other | | 0.04467 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8931 -515.70545 -515.70545 58.123419 115.87546 -51.249258 109.74405 -515.70545 0 9000 -515.70547 -515.70547 -0.38645606 -2.8229149 0.8210881 0.84245863 -515.70547 0 9100 -515.70547 -515.70547 -0.96064071 -2.6128221 0.13735699 -0.40645704 -515.70547 0 9200 -515.70547 -515.70547 -0.43958949 -0.41616707 -0.67279129 -0.22981011 -515.70547 0 9300 -515.70547 -515.70547 -0.14725722 -0.13537036 -0.2777527 -0.028648607 -515.70547 0 9400 -515.70547 -515.70547 0.0025715444 -0.029416265 -0.0026177944 0.039748693 -515.70547 0 9477 -515.70547 -515.70547 -0.0032023817 -0.0030589624 -0.00529629 -0.0012518929 -515.70547 0 Loop time of 0.738194 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.705454789 -515.705471483 -515.705471483 Force two-norm initial, final = 0.133156 8.05015e-06 Force max component initial, final = 0.0915282 4.18377e-06 Final line search alpha, max atom move = 1 4.18377e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6453 | 0.6453 | 0.6453 | 0.0 | 87.42 Neigh | 0.008111 | 0.008111 | 0.008111 | 0.0 | 1.10 Comm | 0.020196 | 0.020196 | 0.020196 | 0.0 | 2.74 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.08 Other | | 0.06386 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9477 -515.70758 -515.70758 20.654483 194.63848 -92.358031 -40.317002 -515.70758 0 9500 -515.70771 -515.70771 4.3536134 3.1536893 -0.34755794 10.254709 -515.70771 0 9600 -515.70775 -515.70775 -3.0680261 -12.285747 4.2556048 -1.173936 -515.70775 0 9700 -515.70776 -515.70776 -4.0557835 -1.1492624 -2.6815596 -8.3365286 -515.70776 0 9800 -515.70777 -515.70777 0.21695245 -0.52861126 0.51338701 0.66608161 -515.70777 0 9900 -515.70777 -515.70777 0.57970559 0.72506071 -1.0082821 2.0223382 -515.70777 0 10000 -515.70777 -515.70777 -0.6415584 0.2870675 -0.62124112 -1.5905016 -515.70777 0 10100 -515.70777 -515.70777 -0.082752343 -0.10880968 -0.05220122 -0.08724613 -515.70777 0 10200 -515.70777 -515.70777 -0.071426224 -0.2993745 0.06745022 0.017645603 -515.70777 0 10300 -515.70777 -515.70777 -0.00086408134 -0.00089651501 0.00027385024 -0.0019695792 -515.70777 0 10400 -515.70777 -515.70777 5.8027325e-05 0.0015743428 -0.0018817707 0.00048150982 -515.70777 0 10500 -515.70777 -515.70777 -0.00085231589 -0.00074937851 -0.00087645706 -0.00093111212 -515.70777 0 10600 -515.70777 -515.70777 3.3042328e-08 9.0860264e-07 9.1668183e-07 -1.7261575e-06 -515.70777 0 10634 -515.70777 -515.70777 3.0735767e-08 8.4958638e-07 -5.3019945e-07 -2.2717963e-07 -515.70777 0 Loop time of 1.67694 on 1 procs for 1157 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.707580082 -515.707766198 -515.707766198 Force two-norm initial, final = 0.181169 9.27304e-10 Force max component initial, final = 0.153747 6.71022e-10 Final line search alpha, max atom move = 1 6.71022e-10 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4369 | 1.4369 | 1.4369 | 0.0 | 85.69 Neigh | 0.045653 | 0.045653 | 0.045653 | 0.0 | 2.72 Comm | 0.046829 | 0.046829 | 0.046829 | 0.0 | 2.79 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.08 Other | | 0.1459 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10634 -515.72465 -515.72465 -69.204316 269.05955 -138.02353 -338.64896 -515.72465 0 10700 -515.72511 -515.72511 -3.6300789 -1.558053 6.2912732 -15.623457 -515.72511 0 10800 -515.72513 -515.72513 -2.2970856 0.25116317 -3.0413431 -4.1010768 -515.72513 0 10900 -515.72513 -515.72513 0.0086636211 0.0045390003 2.6202283 -2.5987764 -515.72513 0 11000 -515.72513 -515.72513 0.80228451 2.9354357 0.75697524 -1.2855574 -515.72513 0 11100 -515.72513 -515.72513 0.12117753 -0.26503156 0.19471899 0.43384516 -515.72513 0 11200 -515.72513 -515.72513 0.1982253 0.0046679661 0.23512408 0.35488384 -515.72513 0 11300 -515.72513 -515.72513 0.048712426 -0.052353848 0.055795005 0.14269612 -515.72513 0 11400 -515.72513 -515.72513 -8.1821115e-06 0.00065991252 -0.00096152502 0.00027706616 -515.72513 0 11500 -515.72513 -515.72513 -9.5820776e-08 6.3620872e-06 6.0343524e-06 -1.2683902e-05 -515.72513 0 11600 -515.72513 -515.72513 8.5342401e-08 -2.8472954e-07 7.0421916e-07 -1.6346241e-07 -515.72513 0 11700 -515.72513 -515.72513 -6.4109526e-09 -6.7430342e-09 -1.0393712e-08 -2.0961117e-09 -515.72513 0 11800 -515.72513 -515.72513 1.4559418e-09 -8.5685159e-09 7.227584e-09 5.7087572e-09 -515.72513 0 11834 -515.72513 -515.72513 8.8937469e-09 -4.1634159e-09 1.4706951e-08 1.6137706e-08 -515.72513 0 Loop time of 1.69915 on 1 procs for 1200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.724645197 -515.725131383 -515.725131383 Force two-norm initial, final = 0.370053 1.76513e-11 Force max component initial, final = 0.267491 1.27478e-11 Final line search alpha, max atom move = 1 1.27478e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.464 | 1.464 | 1.464 | 0.0 | 86.16 Neigh | 0.038316 | 0.038316 | 0.038316 | 0.0 | 2.25 Comm | 0.047164 | 0.047164 | 0.047164 | 0.0 | 2.78 Output | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.04 Modify | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 0.09 Other | | 0.1476 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11834 -515.75527 -515.75527 -98.746182 468.18093 -182.19163 -582.22785 -515.75527 0 11900 -515.75628 -515.75628 -17.658332 -17.051918 -23.007106 -12.915972 -515.75628 0 12000 -515.75631 -515.75631 2.4034707 2.8368329 3.5508541 0.82272493 -515.75631 0 12100 -515.75631 -515.75631 1.8497959 0.75613695 -0.98053449 5.7737853 -515.75631 0 12200 -515.75631 -515.75631 0.055306155 0.62898515 -0.32021905 -0.14284763 -515.75631 0 12300 -515.75631 -515.75631 0.1710867 0.25353763 0.087336752 0.17238573 -515.75631 0 12400 -515.75631 -515.75631 1.2691446e-05 0.00086231092 -0.0013345587 0.0005103221 -515.75631 0 12476 -515.75631 -515.75631 -0.0015092593 -0.0019632865 -0.0011124169 -0.0014520743 -515.75631 0 Loop time of 0.929539 on 1 procs for 642 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.755266262 -515.756309236 -515.756309236 Force two-norm initial, final = 0.619128 2.37291e-06 Force max component initial, final = 0.459852 1.55012e-06 Final line search alpha, max atom move = 1 1.55012e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78519 | 0.78519 | 0.78519 | 0.0 | 84.47 Neigh | 0.038935 | 0.038935 | 0.038935 | 0.0 | 4.19 Comm | 0.026262 | 0.026262 | 0.026262 | 0.0 | 2.83 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.09 Other | | 0.07817 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12476 -515.79568 -515.79568 -26.38289 662.13188 -206.30628 -534.97426 -515.79568 0 12500 -515.79661 -515.79661 13.821489 47.853287 -16.840374 10.451554 -515.79661 0 12600 -515.79677 -515.79677 1.5707897 -5.9112315 3.1749024 7.4486981 -515.79677 0 12700 -515.79677 -515.79677 -1.2755402 -3.1786488 0.26767931 -0.91565125 -515.79677 0 12800 -515.79677 -515.79677 -0.96559568 -1.5488161 0.39665801 -1.7446289 -515.79677 0 12900 -515.79677 -515.79677 0.07899953 0.17386524 -0.057567248 0.1207006 -515.79677 0 13000 -515.79677 -515.79677 0.0067933944 0.016173797 -0.0038830242 0.00808941 -515.79677 0 13100 -515.79677 -515.79677 0.00039271985 0.00078945839 0.00013486886 0.00025383229 -515.79677 0 13200 -515.79677 -515.79677 7.8598452e-09 1.4649979e-07 -2.557581e-07 1.3283785e-07 -515.79677 0 13300 -515.79677 -515.79677 -2.202293e-08 -3.9256236e-08 6.531552e-08 -9.2128074e-08 -515.79677 0 13400 -515.79677 -515.79677 -4.8395803e-09 -2.9471424e-09 -7.4494605e-09 -4.1221381e-09 -515.79677 0 13486 -515.79677 -515.79677 -5.8504471e-10 1.0293482e-09 -3.3528499e-09 5.683676e-10 -515.79677 0 Loop time of 1.41821 on 1 procs for 1010 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.795683848 -515.796774962 -515.796774962 Force two-norm initial, final = 0.703643 3.14821e-12 Force max component initial, final = 0.52289 2.64773e-12 Final line search alpha, max atom move = 1 2.64773e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2282 | 1.2282 | 1.2282 | 0.0 | 86.60 Neigh | 0.027696 | 0.027696 | 0.027696 | 0.0 | 1.95 Comm | 0.03851 | 0.03851 | 0.03851 | 0.0 | 2.72 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.08 Other | | 0.1224 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13486 -515.83992 -515.83992 -96.721003 512.89653 -335.27337 -467.78616 -515.83992 0 13500 -515.84075 -515.84075 64.861766 119.21807 25.144183 50.223043 -515.84075 0 13600 -515.84094 -515.84094 -1.0742132 -1.1308048 -1.0623718 -1.0294629 -515.84094 0 13700 -515.84094 -515.84094 0.91732099 0.77879335 0.98885106 0.98431856 -515.84094 0 13800 -515.84094 -515.84094 0.031062813 0.064005321 0.12972086 -0.10053774 -515.84094 0 13900 -515.84094 -515.84094 -0.0019624442 -0.018980815 -0.0010420484 0.01413553 -515.84094 0 14000 -515.84094 -515.84094 -4.0915473e-06 -4.7189429e-06 -3.2671297e-05 2.5115598e-05 -515.84094 0 14100 -515.84094 -515.84094 -1.179095e-06 2.8407822e-07 5.8369495e-07 -4.4050583e-06 -515.84094 0 14200 -515.84094 -515.84094 7.4764804e-09 8.3431738e-09 1.9004942e-08 -4.9186745e-09 -515.84094 0 14247 -515.84094 -515.84094 1.5148641e-09 -6.5813784e-10 -1.1794049e-10 5.3206707e-09 -515.84094 0 Loop time of 1.12451 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.839922273 -515.84093787 -515.84093787 Force two-norm initial, final = 0.623247 5.54968e-12 Force max component initial, final = 0.405002 4.20191e-12 Final line search alpha, max atom move = 1 4.20191e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9601 | 0.9601 | 0.9601 | 0.0 | 85.38 Neigh | 0.034576 | 0.034576 | 0.034576 | 0.0 | 3.07 Comm | 0.031448 | 0.031448 | 0.031448 | 0.0 | 2.80 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.08 Other | | 0.09725 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14247 -515.87816 -515.87816 -40.02378 586.53754 -410.30103 -296.30784 -515.87816 0 14300 -515.87878 -515.87878 -0.58964762 -18.307335 23.692638 -7.1542459 -515.87878 0 14400 -515.87879 -515.87879 -2.1333872 -0.41544391 -2.7490472 -3.2356705 -515.87879 0 14500 -515.87879 -515.87879 -1.0838068 0.30800136 -0.7800413 -2.7793806 -515.87879 0 14600 -515.87879 -515.87879 -0.0010515775 0.10476846 -0.021522092 -0.086401097 -515.87879 0 14640 -515.87879 -515.87879 4.1769379e-07 -0.00032123558 0.0019676943 -0.0016452056 -515.87879 0 Loop time of 0.5929 on 1 procs for 393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.878160866 -515.878790964 -515.878790964 Force two-norm initial, final = 0.62104 7.129e-06 Force max component initial, final = 0.463101 1.89619e-06 Final line search alpha, max atom move = 1 1.89619e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49653 | 0.49653 | 0.49653 | 0.0 | 83.75 Neigh | 0.028986 | 0.028986 | 0.028986 | 0.0 | 4.89 Comm | 0.016737 | 0.016737 | 0.016737 | 0.0 | 2.82 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.08 Other | | 0.05005 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25226 ave 25226 max 25226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25226 Ave neighs/atom = 217.466 Neighbor list builds = 43 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14640 -515.89974 -515.89974 54.022375 660.60888 -423.63016 -74.911597 -515.89974 0 14700 -515.89996 -515.89996 -0.17030923 -0.036572305 0.61911409 -1.0934695 -515.89996 0 14800 -515.89996 -515.89996 -0.67076056 -0.28139145 -2.2196975 0.48880725 -515.89996 0 14900 -515.89996 -515.89996 -0.5344972 -0.98000883 -0.24187526 -0.38160752 -515.89996 0 15000 -515.89996 -515.89996 0.0026825253 -0.018978774 0.031538752 -0.0045124024 -515.89996 0 15100 -515.89996 -515.89996 -0.0012878929 7.9618923e-05 0.0050107852 -0.0089540827 -515.89996 0 15200 -515.89996 -515.89996 0.00042372205 0.00090038239 0.00036611101 4.6727497e-06 -515.89996 0 15300 -515.89996 -515.89996 2.3905985e-06 2.7909969e-05 -5.8258615e-05 3.7520441e-05 -515.89996 0 15400 -515.89996 -515.89996 1.339773e-08 1.8675254e-07 -1.5568542e-07 9.1260673e-09 -515.89996 0 15500 -515.89996 -515.89996 -1.5182796e-08 -1.2253184e-08 -1.2858959e-08 -2.0436245e-08 -515.89996 0 15600 -515.89996 -515.89996 7.2019893e-09 1.1595682e-08 6.6884915e-09 3.3217939e-09 -515.89996 0 15670 -515.89996 -515.89996 3.4486773e-09 4.1085825e-09 -1.4321295e-09 7.6695788e-09 -515.89996 0 Loop time of 1.40704 on 1 procs for 1030 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.899739997 -515.899963509 -515.899963509 Force two-norm initial, final = 0.624764 7.12574e-12 Force max component initial, final = 0.521554 6.05563e-12 Final line search alpha, max atom move = 1 6.05563e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.239 | 1.239 | 1.239 | 0.0 | 88.06 Neigh | 0.0063658 | 0.0063658 | 0.0063658 | 0.0 | 0.45 Comm | 0.037641 | 0.037641 | 0.037641 | 0.0 | 2.68 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.09 Other | | 0.1226 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15670 -515.89375 -515.89375 -10.898968 438.52525 -500.8694 29.647238 -515.89375 0 15700 -515.89386 -515.89386 1.2181749 0.26666966 1.3355688 2.0522864 -515.89386 0 15800 -515.89386 -515.89386 -0.24521904 -0.12279755 -0.32725897 -0.28560059 -515.89386 0 15883 -515.89386 -515.89386 0.00016575141 -0.00059120055 0.00010928676 0.00097916801 -515.89386 0 Loop time of 0.282704 on 1 procs for 213 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.893752259 -515.893859434 -515.893859434 Force two-norm initial, final = 0.526702 3.68029e-06 Force max component initial, final = 0.395448 1.25817e-06 Final line search alpha, max atom move = 1 1.25817e-06 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24807 | 0.24807 | 0.24807 | 0.0 | 87.75 Neigh | 0.0024493 | 0.0024493 | 0.0024493 | 0.0 | 0.87 Comm | 0.0075965 | 0.0075965 | 0.0075965 | 0.0 | 2.69 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.08 Other | | 0.02431 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15883 -515.85375 -515.85375 6.9492206 261.01767 -524.13663 283.96661 -515.85375 0 15900 -515.8543 -515.8543 -8.8933913 -14.346795 15.705752 -28.039131 -515.8543 0 16000 -515.85437 -515.85437 -4.2209755 -16.837395 2.0193681 2.1551007 -515.85437 0 16100 -515.85437 -515.85437 -0.35503949 -0.634915 -0.42543162 -0.0047718578 -515.85437 0 16200 -515.85437 -515.85437 0.17390942 0.44672213 0.24473228 -0.16972614 -515.85437 0 16300 -515.85437 -515.85437 0.0024674852 0.0031414568 0.0026955378 0.0015654608 -515.85437 0 16400 -515.85437 -515.85437 -0.00015304993 -0.0012986579 -7.1169398e-05 0.00091067747 -515.85437 0 16500 -515.85437 -515.85437 -6.2761906e-07 -6.3389281e-08 3.7098006e-08 -1.8565659e-06 -515.85437 0 16532 -515.85437 -515.85437 1.9011353e-08 -2.4415803e-07 3.7758087e-08 2.63434e-07 -515.85437 0 Loop time of 0.93345 on 1 procs for 649 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.853751901 -515.854371865 -515.854371865 Force two-norm initial, final = 0.526064 4.89467e-10 Force max component initial, final = 0.413817 2.07963e-10 Final line search alpha, max atom move = 1 2.07963e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8075 | 0.8075 | 0.8075 | 0.0 | 86.51 Neigh | 0.020101 | 0.020101 | 0.020101 | 0.0 | 2.15 Comm | 0.025109 | 0.025109 | 0.025109 | 0.0 | 2.69 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.09 Other | | 0.07976 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25215 ave 25215 max 25215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25215 Ave neighs/atom = 217.371 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16532 -515.77955 -515.77955 149.13341 185.57134 -467.80536 729.63423 -515.77955 0 16600 -515.78197 -515.78197 26.973364 -8.5426005 -4.0991465 93.56184 -515.78197 0 16700 -515.78202 -515.78202 -3.7903461 -2.0728349 -2.6971023 -6.601101 -515.78202 0 16800 -515.78202 -515.78202 0.33286667 1.3356128 0.031564996 -0.36857777 -515.78202 0 16900 -515.78202 -515.78202 -0.35933309 -1.2366646 0.02963521 0.1290301 -515.78202 0 17000 -515.78202 -515.78202 0.29834993 0.34183939 0.15250624 0.40070416 -515.78202 0 17100 -515.78202 -515.78202 0.24846913 0.11856235 0.4778932 0.14895185 -515.78202 0 17200 -515.78202 -515.78202 0.007267224 -0.022101953 0.022631627 0.021271997 -515.78202 0 17300 -515.78202 -515.78202 0.0011276105 -0.0096310261 -0.013027582 0.02604144 -515.78202 0 17319 -515.78202 -515.78202 0.0001884597 0.00019807101 0.00017466605 0.00019264204 -515.78202 0 Loop time of 1.16136 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.779548241 -515.782018019 -515.782018019 Force two-norm initial, final = 0.734335 3.58018e-07 Force max component initial, final = 0.576083 1.56406e-07 Final line search alpha, max atom move = 1 1.56406e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98247 | 0.98247 | 0.98247 | 0.0 | 84.60 Neigh | 0.048021 | 0.048021 | 0.048021 | 0.0 | 4.13 Comm | 0.03229 | 0.03229 | 0.03229 | 0.0 | 2.78 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.08 Other | | 0.09742 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 73 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17319 -515.67822 -515.67822 231.35568 -86.330332 -408.8717 1189.2691 -515.67822 0 17400 -515.68345 -515.68345 -23.2364 -39.047472 3.7174071 -34.379136 -515.68345 0 17500 -515.68347 -515.68347 0.70528453 0.77447544 0.92560218 0.41577596 -515.68347 0 17600 -515.68347 -515.68347 -0.33760824 -0.29411026 -0.27193786 -0.44677659 -515.68347 0 17700 -515.68347 -515.68347 0.048479902 0.048619091 0.067676672 0.029143945 -515.68347 0 17800 -515.68347 -515.68347 2.6213661e-05 0.00025522825 9.992577e-05 -0.00027651304 -515.68347 0 17900 -515.68347 -515.68347 1.9296595e-07 2.3472916e-06 -2.2840674e-06 5.1567363e-07 -515.68347 0 18000 -515.68347 -515.68347 3.2566471e-07 2.0131096e-07 3.6555186e-07 4.101313e-07 -515.68347 0 18026 -515.68347 -515.68347 2.1787834e-08 3.0900688e-08 1.4421325e-08 2.004149e-08 -515.68347 0 Loop time of 1.04557 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678224293 -515.68347402 -515.68347402 Force two-norm initial, final = 1.04596 3.46366e-11 Force max component initial, final = 0.939148 2.44108e-11 Final line search alpha, max atom move = 1 2.44108e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88222 | 0.88222 | 0.88222 | 0.0 | 84.38 Neigh | 0.04444 | 0.04444 | 0.04444 | 0.0 | 4.25 Comm | 0.029551 | 0.029551 | 0.029551 | 0.0 | 2.83 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.08 Other | | 0.08834 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18026 -515.56043 -515.56043 369.69354 -75.709866 -283.01084 1467.8013 -515.56043 0 18100 -515.56822 -515.56822 -183.33769 -419.36545 -121.44947 -9.198133 -515.56822 0 18200 -515.56845 -515.56845 -0.20251238 -0.17254421 -0.28611862 -0.14887431 -515.56845 0 18300 -515.56845 -515.56845 -1.1174043 0.08210959 -1.528266 -1.9060564 -515.56845 0 18400 -515.56845 -515.56845 -0.50611026 -0.48048988 -0.54940762 -0.48843327 -515.56845 0 18500 -515.56845 -515.56845 0.0014689475 0.22751672 -0.062528223 -0.16058165 -515.56845 0 18600 -515.56845 -515.56845 -0.004368866 0.061094628 -0.07313802 -0.0010632063 -515.56845 0 18653 -515.56845 -515.56845 -2.5447647e-05 -0.0021583826 -4.0805795e-05 0.0021228454 -515.56845 0 Loop time of 0.931401 on 1 procs for 627 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.560430631 -515.568450193 -515.568450193 Force two-norm initial, final = 1.24971 2.84526e-06 Force max component initial, final = 1.1594 1.70575e-06 Final line search alpha, max atom move = 1 1.70575e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77502 | 0.77502 | 0.77502 | 0.0 | 83.21 Neigh | 0.051767 | 0.051767 | 0.051767 | 0.0 | 5.56 Comm | 0.027044 | 0.027044 | 0.027044 | 0.0 | 2.90 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.08 Other | | 0.07664 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18653 -515.43694 -515.43694 495.15758 -9.046322 -162.04196 1656.561 -515.43694 0 18700 -515.44671 -515.44671 -12.261685 -16.446645 -19.745339 -0.59307092 -515.44671 0 18800 -515.44719 -515.44719 -4.2612973 -12.48767 16.905574 -17.201796 -515.44719 0 18900 -515.4472 -515.4472 -0.39608681 -1.6042497 -0.1253727 0.541362 -515.4472 0 19000 -515.4472 -515.4472 -0.14623369 -0.58886917 -0.60624482 0.75641291 -515.4472 0 19100 -515.4472 -515.4472 0.015705177 -0.096184583 0.041717768 0.10158235 -515.4472 0 19200 -515.4472 -515.4472 0.26808308 -0.021442359 0.28043723 0.54525437 -515.4472 0 19300 -515.4472 -515.4472 0.042876731 0.050982157 0.037077758 0.040570277 -515.4472 0 19400 -515.4472 -515.4472 -0.00050026644 0.0017234856 0.0040216043 -0.0072458892 -515.4472 0 19432 -515.4472 -515.4472 0.00013937242 0.0002092377 0.00019063343 1.8246141e-05 -515.4472 0 Loop time of 1.15382 on 1 procs for 779 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.436944909 -515.447198381 -515.447198381 Force two-norm initial, final = 1.39347 3.92834e-07 Force max component initial, final = 1.30898 1.65436e-07 Final line search alpha, max atom move = 1 1.65436e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96582 | 0.96582 | 0.96582 | 0.0 | 83.71 Neigh | 0.058183 | 0.058183 | 0.058183 | 0.0 | 5.04 Comm | 0.032577 | 0.032577 | 0.032577 | 0.0 | 2.82 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.08 Other | | 0.09611 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19432 -515.31716 -515.31716 485.70397 -124.52529 -175.14281 1756.78 -515.31716 0 19500 -515.32804 -515.32804 -102.84389 -177.29516 -68.744292 -62.492232 -515.32804 0 19600 -515.32817 -515.32817 -0.63939981 -2.51575 -0.94117663 1.5387272 -515.32817 0 19700 -515.32817 -515.32817 0.56966921 2.0692811 -1.454212 1.0939385 -515.32817 0 19800 -515.32817 -515.32817 -0.2519159 -0.17665239 -0.52359318 -0.055502121 -515.32817 0 19900 -515.32817 -515.32817 1.2625991 1.4710813 0.96371751 1.3529986 -515.32817 0 19991 -515.32817 -515.32817 0.010340958 0.0024719192 0.0024818245 0.026069131 -515.32817 0 Loop time of 0.848454 on 1 procs for 559 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.317162597 -515.328171725 -515.328171725 Force two-norm initial, final = 1.47744 2.10621e-05 Force max component initial, final = 1.38883 2.06049e-05 Final line search alpha, max atom move = 1 2.06049e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70601 | 0.70601 | 0.70601 | 0.0 | 83.21 Neigh | 0.046761 | 0.046761 | 0.046761 | 0.0 | 5.51 Comm | 0.024367 | 0.024367 | 0.024367 | 0.0 | 2.87 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.08 Other | | 0.0705 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19991 -515.20559 -515.20559 461.20364 -192.99149 -148.36147 1724.9639 -515.20559 0 20000 -515.21389 -515.21389 -6.5915363 -28.216617 3.7514359 4.6905719 -515.21389 0 20100 -515.21607 -515.21607 22.671417 11.039928 46.808569 10.165755 -515.21607 0 20200 -515.21609 -515.21609 15.246283 26.614817 0.79353193 18.330501 -515.21609 0 20300 -515.2161 -515.2161 0.37624282 4.1446275 0.1753054 -3.1912044 -515.2161 0 20400 -515.2161 -515.2161 -0.27645428 1.3509222 -1.0202723 -1.1600127 -515.2161 0 20500 -515.2161 -515.2161 -0.00062391917 -1.2767736e-05 0.0031481642 -0.005007154 -515.2161 0 20600 -515.2161 -515.2161 -4.8584492e-05 -0.0010349815 0.00048161086 0.0004076172 -515.2161 0 20689 -515.2161 -515.2161 1.1374668e-06 1.7591937e-05 -6.9279355e-06 -7.2516012e-06 -515.2161 0 Loop time of 1.07237 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.205592642 -515.216096238 -515.216096238 Force two-norm initial, final = 1.45354 1.81337e-08 Force max component initial, final = 1.36434 1.39232e-08 Final line search alpha, max atom move = 1 1.39232e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87304 | 0.87304 | 0.87304 | 0.0 | 81.41 Neigh | 0.077538 | 0.077538 | 0.077538 | 0.0 | 7.23 Comm | 0.031899 | 0.031899 | 0.031899 | 0.0 | 2.97 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.08 Other | | 0.08885 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20689 -515.10736 -515.10736 542.56634 -48.470361 -57.817547 1733.9869 -515.10736 0 20700 -515.11501 -515.11501 343.59829 123.14153 252.13802 655.51533 -515.11501 0 20800 -515.11639 -515.11639 6.3672404 -14.167349 16.899624 16.369446 -515.11639 0 20900 -515.1164 -515.1164 2.8650256 0.20672277 4.5253977 3.8629563 -515.1164 0 21000 -515.1164 -515.1164 -0.35031585 0.16280379 -2.0664033 0.85265195 -515.1164 0 21100 -515.1164 -515.1164 -0.075893408 -0.039582139 -0.10050301 -0.087595078 -515.1164 0 21200 -515.1164 -515.1164 -0.02403985 -0.013009162 -0.035216814 -0.023893575 -515.1164 0 21300 -515.1164 -515.1164 -0.0028872159 -0.0042089836 -0.0011749656 -0.0032776985 -515.1164 0 21400 -515.1164 -515.1164 -0.00020349624 -0.00020450606 -0.00020630079 -0.00019968186 -515.1164 0 21500 -515.1164 -515.1164 -2.222835e-08 -2.0227351e-07 1.5260889e-07 -1.7020437e-08 -515.1164 0 21517 -515.1164 -515.1164 1.676343e-08 -4.7165462e-09 1.5163799e-10 5.4855197e-08 -515.1164 0 Loop time of 1.20162 on 1 procs for 828 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.107357376 -515.116400337 -515.116400337 Force two-norm initial, final = 1.44303 6.65022e-11 Force max component initial, final = 1.37214 4.34058e-11 Final line search alpha, max atom move = 1 4.34058e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.011 | 1.011 | 1.011 | 0.0 | 84.14 Neigh | 0.053259 | 0.053259 | 0.053259 | 0.0 | 4.43 Comm | 0.03428 | 0.03428 | 0.03428 | 0.0 | 2.85 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.09 Other | | 0.1018 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25078 ave 25078 max 25078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25078 Ave neighs/atom = 216.19 Neighbor list builds = 79 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21517 -515.02393 -515.02393 432.88669 -112.84169 -97.597074 1509.0988 -515.02393 0 21600 -515.03076 -515.03076 1.9583593 99.173276 -19.744178 -73.55402 -515.03076 0 21700 -515.03077 -515.03077 1.8078235 4.1059137 3.57298 -2.2554231 -515.03077 0 21800 -515.03077 -515.03077 1.4790752 1.6975817 3.439367 -0.69972319 -515.03077 0 21900 -515.03077 -515.03077 0.0014755468 0.015531721 0.0052738062 -0.016378887 -515.03077 0 22000 -515.03077 -515.03077 0.00057601291 0.00041669655 0.00058504892 0.00072629325 -515.03077 0 22072 -515.03077 -515.03077 -1.1733781e-05 -0.00012130918 5.5597698e-05 3.0510139e-05 -515.03077 0 Loop time of 0.830968 on 1 procs for 555 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.023933063 -515.030773341 -515.030773341 Force two-norm initial, final = 1.26475 1.15941e-07 Force max component initial, final = 1.19466 9.60685e-08 Final line search alpha, max atom move = 1 9.60685e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69687 | 0.69687 | 0.69687 | 0.0 | 83.86 Neigh | 0.037974 | 0.037974 | 0.037974 | 0.0 | 4.57 Comm | 0.023794 | 0.023794 | 0.023794 | 0.0 | 2.86 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.09 Other | | 0.07149 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22072 -514.95092 -514.95092 205.71903 -414.21684 -174.10833 1205.4823 -514.95092 0 22100 -514.95542 -514.95542 -144.88065 -67.940966 -201.45861 -165.24236 -514.95542 0 22200 -514.9557 -514.9557 -16.274137 -12.792645 -12.626143 -23.403622 -514.9557 0 22300 -514.9557 -514.9557 -1.8948348 1.5114329 -3.2292306 -3.9667068 -514.9557 0 22400 -514.9557 -514.9557 1.2079045 -0.73507598 1.3701974 2.988592 -514.9557 0 22500 -514.9557 -514.9557 -0.035375323 0.054609967 0.014353794 -0.17508973 -514.9557 0 22600 -514.9557 -514.9557 0.02513898 0.037632394 0.049846866 -0.012062319 -514.9557 0 22688 -514.9557 -514.9557 0.00065464043 -0.00019361728 0.0031110338 -0.00095349522 -514.9557 0 Loop time of 0.898052 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.950921103 -514.955701407 -514.955701407 Force two-norm initial, final = 1.07249 3.27315e-06 Force max component initial, final = 0.954596 2.46401e-06 Final line search alpha, max atom move = 1 2.46401e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75018 | 0.75018 | 0.75018 | 0.0 | 83.53 Neigh | 0.045083 | 0.045083 | 0.045083 | 0.0 | 5.02 Comm | 0.025799 | 0.025799 | 0.025799 | 0.0 | 2.87 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.08 Other | | 0.07612 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22688 -514.88742 -514.88742 213.10231 -310.58088 -124.41367 1074.3015 -514.88742 0 22700 -514.89052 -514.89052 -24.283186 -31.764259 -48.306206 7.2209072 -514.89052 0 22800 -514.89104 -514.89104 3.2155444 3.7944431 3.3030492 2.549141 -514.89104 0 22900 -514.89104 -514.89104 -0.34149804 -1.8982971 2.1350971 -1.2612941 -514.89104 0 23000 -514.89104 -514.89104 0.0049460988 0.74702668 -0.38669304 -0.34549534 -514.89104 0 23100 -514.89104 -514.89104 0.18750242 0.26413695 0.15027408 0.14809624 -514.89104 0 23200 -514.89104 -514.89104 0.0032958132 0.0026410073 0.0027544155 0.0044920166 -514.89104 0 23300 -514.89104 -514.89104 0.00014878944 3.8931821e-05 0.00043424932 -2.6812839e-05 -514.89104 0 23400 -514.89104 -514.89104 2.4201607e-08 -1.0468124e-07 2.5853763e-07 -8.1251566e-08 -514.89104 0 23500 -514.89104 -514.89104 7.2212157e-09 1.3363503e-08 1.8763893e-09 6.4237546e-09 -514.89104 0 23600 -514.89104 -514.89104 -5.1845196e-09 -8.2453247e-09 -6.5021136e-09 -8.0612045e-10 -514.89104 0 23687 -514.89104 -514.89104 7.7909091e-10 8.3982641e-10 -5.5301689e-10 2.0504632e-09 -514.89104 0 Loop time of 1.41919 on 1 procs for 999 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.887416507 -514.891040458 -514.891040458 Force two-norm initial, final = 0.9372 2.17549e-12 Force max component initial, final = 0.85087 1.62382e-12 Final line search alpha, max atom move = 1 1.62382e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2121 | 1.2121 | 1.2121 | 0.0 | 85.41 Neigh | 0.040831 | 0.040831 | 0.040831 | 0.0 | 2.88 Comm | 0.039775 | 0.039775 | 0.039775 | 0.0 | 2.80 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.08 Other | | 0.125 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23687 -514.83577 -514.83577 180.61981 -240.98532 -102.10943 884.95418 -514.83577 0 23700 -514.83785 -514.83785 100.81629 230.05173 -27.867011 100.26415 -514.83785 0 23800 -514.8382 -514.8382 1.1531404 1.2310918 0.98782001 1.2405094 -514.8382 0 23900 -514.8382 -514.8382 1.0347426 0.67614133 1.1748371 1.2532493 -514.8382 0 24000 -514.8382 -514.8382 -0.090153487 0.12419408 0.21551513 -0.61016968 -514.8382 0 24100 -514.8382 -514.8382 0.55301665 0.86140689 0.3202713 0.47737177 -514.8382 0 24134 -514.8382 -514.8382 -0.036213182 -0.025850795 -0.033736316 -0.049052434 -514.8382 0 Loop time of 0.65529 on 1 procs for 447 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.835771747 -514.83820025 -514.83820025 Force two-norm initial, final = 0.768483 6.36934e-05 Force max component initial, final = 0.701029 3.88541e-05 Final line search alpha, max atom move = 1 3.88541e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5393 | 0.5393 | 0.5393 | 0.0 | 82.30 Neigh | 0.041111 | 0.041111 | 0.041111 | 0.0 | 6.27 Comm | 0.019385 | 0.019385 | 0.019385 | 0.0 | 2.96 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.08 Other | | 0.05483 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24134 -514.79636 -514.79636 141.51777 -171.01833 -84.236933 679.80856 -514.79636 0 24200 -514.79775 -514.79775 -43.711555 -67.543737 -45.144361 -18.446566 -514.79775 0 24300 -514.79779 -514.79779 0.93321067 -0.51102146 4.9030667 -1.5924132 -514.79779 0 24400 -514.79779 -514.79779 1.1830415 2.8153693 0.68352719 0.050228099 -514.79779 0 24500 -514.79779 -514.79779 0.87422561 1.3056279 1.381946 -0.064897065 -514.79779 0 24600 -514.79779 -514.79779 0.022503611 0.0359116 -0.013041998 0.044641233 -514.79779 0 24657 -514.79779 -514.79779 -0.0018326062 -0.0023747257 -0.001774624 -0.001348469 -514.79779 0 Loop time of 0.79634 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.796362935 -514.797789913 -514.797789913 Force two-norm initial, final = 0.587963 3.39742e-06 Force max component initial, final = 0.538602 1.88179e-06 Final line search alpha, max atom move = 1 1.88179e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65833 | 0.65833 | 0.65833 | 0.0 | 82.67 Neigh | 0.045471 | 0.045471 | 0.045471 | 0.0 | 5.71 Comm | 0.023412 | 0.023412 | 0.023412 | 0.0 | 2.94 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.09 Other | | 0.0683 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24657 -514.76944 -514.76944 98.280858 -101.73126 -69.392515 465.96635 -514.76944 0 24700 -514.7701 -514.7701 -56.352221 -29.544765 -56.003706 -83.508193 -514.7701 0 24800 -514.77012 -514.77012 -1.8770015 0.9456672 -4.9587695 -1.6179021 -514.77012 0 24900 -514.77012 -514.77012 0.013417815 0.037836567 0.12012226 -0.11770538 -514.77012 0 25000 -514.77012 -514.77012 0.042195956 0.0053978133 0.15720505 -0.036014997 -514.77012 0 25100 -514.77012 -514.77012 0.043012814 0.03476259 0.0050454123 0.08923044 -514.77012 0 25200 -514.77012 -514.77012 -0.0023656781 -0.02145972 -0.013413306 0.027775992 -514.77012 0 25300 -514.77012 -514.77012 -0.0035260983 -0.0031810784 -0.0055592719 -0.0018379447 -514.77012 0 25400 -514.77012 -514.77012 0.0016415336 0.0037488292 -0.00049566285 0.0016714344 -514.77012 0 25500 -514.77012 -514.77012 -3.51151e-07 -2.9720951e-07 -4.5054055e-07 -3.0570295e-07 -514.77012 0 25600 -514.77012 -514.77012 -1.5124079e-08 -5.1651883e-08 -2.7258046e-08 3.3537693e-08 -514.77012 0 25693 -514.77012 -514.77012 4.6332609e-09 2.7656212e-09 2.5086942e-09 8.6254673e-09 -514.77012 0 Loop time of 1.46657 on 1 procs for 1036 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.769441379 -514.770116018 -514.770116018 Force two-norm initial, final = 0.401563 7.65403e-12 Force max component initial, final = 0.369223 6.83436e-12 Final line search alpha, max atom move = 1 6.83436e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2695 | 1.2695 | 1.2695 | 0.0 | 86.56 Neigh | 0.023876 | 0.023876 | 0.023876 | 0.0 | 1.63 Comm | 0.040901 | 0.040901 | 0.040901 | 0.0 | 2.79 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.09 Other | | 0.1307 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25693 -514.75511 -514.75511 52.803448 -33.563389 -56.5863 248.56003 -514.75511 0 25700 -514.75526 -514.75526 -7.1139404 -21.285797 -24.95042 24.894396 -514.75526 0 25800 -514.75531 -514.75531 2.6052634 0.94624157 2.9721016 3.897447 -514.75531 0 25900 -514.75531 -514.75531 0.69146883 0.4958428 1.0101364 0.56842734 -514.75531 0 26000 -514.75531 -514.75531 0.30362585 0.99534677 -0.024762592 -0.059706619 -514.75531 0 26100 -514.75531 -514.75531 -0.019953822 -0.0064244185 -0.012154527 -0.041282519 -514.75531 0 26200 -514.75531 -514.75531 -2.938804e-06 -0.00018485647 0.00026288874 -8.684868e-05 -514.75531 0 26300 -514.75531 -514.75531 3.4614955e-06 -1.1276738e-05 1.445709e-05 7.204134e-06 -514.75531 0 26369 -514.75531 -514.75531 7.0709328e-07 1.203909e-06 1.0442041e-06 -1.2683328e-07 -514.75531 0 Loop time of 0.942891 on 1 procs for 676 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.755113005 -514.755312923 -514.755312923 Force two-norm initial, final = 0.214602 1.87781e-09 Force max component initial, final = 0.196971 9.54083e-10 Final line search alpha, max atom move = 1 9.54083e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81059 | 0.81059 | 0.81059 | 0.0 | 85.97 Neigh | 0.021822 | 0.021822 | 0.021822 | 0.0 | 2.31 Comm | 0.026558 | 0.026558 | 0.026558 | 0.0 | 2.82 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.08 Other | | 0.08299 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26369 -514.75341 -514.75341 6.8641649 33.675743 -44.866606 31.783358 -514.75341 0 26400 -514.75342 -514.75342 -0.045965581 -0.20912894 -0.45877467 0.53000687 -514.75342 0 26500 -514.75342 -514.75342 0.031267351 -0.25478513 -0.16876198 0.51734916 -514.75342 0 26600 -514.75342 -514.75342 0.082174965 0.18195563 0.2991166 -0.23454733 -514.75342 0 26700 -514.75342 -514.75342 0.13301299 0.096217305 -0.13457705 0.43739872 -514.75342 0 26800 -514.75342 -514.75342 -0.00073338985 0.00079917762 0.0059575517 -0.0089568989 -514.75342 0 26900 -514.75342 -514.75342 -3.6461839e-05 0.00015093345 -4.7550959e-05 -0.00021276801 -514.75342 0 27000 -514.75342 -514.75342 -5.6946303e-07 -1.2323529e-05 1.8274614e-05 -7.659474e-06 -514.75342 0 27100 -514.75342 -514.75342 1.1762836e-07 1.5902481e-07 1.174323e-07 7.6427948e-08 -514.75342 0 27200 -514.75342 -514.75342 1.9319765e-08 1.2285285e-08 2.3062447e-08 2.2611563e-08 -514.75342 0 27213 -514.75342 -514.75342 2.248313e-08 3.9671343e-08 -8.4773406e-09 3.6255388e-08 -514.75342 0 Loop time of 1.10763 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.753410828 -514.753424489 -514.753424489 Force two-norm initial, final = 0.0540318 4.33712e-11 Force max component initial, final = 0.035556 3.14385e-11 Final line search alpha, max atom move = 1 3.14385e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97454 | 0.97454 | 0.97454 | 0.0 | 87.98 Neigh | 0.002809 | 0.002809 | 0.002809 | 0.0 | 0.25 Comm | 0.030254 | 0.030254 | 0.030254 | 0.0 | 2.73 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.09 Other | | 0.09882 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27213 -514.76433 -514.76433 -37.925456 100.48022 -33.403645 -180.85295 -514.76433 0 27300 -514.76444 -514.76444 -0.80988953 -3.7102656 1.9268486 -0.64625163 -514.76444 0 27400 -514.76444 -514.76444 1.1895491 0.71669825 2.1078187 0.74413029 -514.76444 0 27500 -514.76444 -514.76444 -0.052928434 -0.3261372 0.30741063 -0.14005873 -514.76444 0 27600 -514.76444 -514.76444 0.00099866168 0.0073226496 -0.0059445101 0.0016178456 -514.76444 0 27700 -514.76444 -514.76444 0.00016415404 0.00010524219 0.00021178359 0.00017543635 -514.76444 0 27800 -514.76444 -514.76444 1.3837101e-07 7.6202335e-07 2.4691993e-07 -5.9383024e-07 -514.76444 0 27900 -514.76444 -514.76444 1.1786841e-08 3.8255428e-08 -4.4587183e-09 1.5638122e-09 -514.76444 0 27955 -514.76444 -514.76444 -4.7827061e-09 -7.4274496e-09 -2.9603517e-09 -3.9603172e-09 -514.76444 0 Loop time of 0.918415 on 1 procs for 742 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.764329531 -514.764444668 -514.764444668 Force two-norm initial, final = 0.173517 9.30622e-12 Force max component initial, final = 0.143324 5.88572e-12 Final line search alpha, max atom move = 1 5.88572e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7968 | 0.7968 | 0.7968 | 0.0 | 86.76 Neigh | 0.017343 | 0.017343 | 0.017343 | 0.0 | 1.89 Comm | 0.025613 | 0.025613 | 0.025613 | 0.0 | 2.79 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.08 Other | | 0.07769 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27955 -514.78783 -514.78783 -80.002999 167.45173 -21.397359 -386.06337 -514.78783 0 28000 -514.78831 -514.78831 2.3373371 12.011055 4.1001931 -9.0992364 -514.78831 0 28100 -514.78832 -514.78832 -1.5058473 -0.92381297 -3.4353479 -0.15838113 -514.78832 0 28200 -514.78832 -514.78832 0.069100958 -2.0637787 3.7411405 -1.470059 -514.78832 0 28300 -514.78832 -514.78832 0.51143081 0.28789722 -1.2038704 2.4502657 -514.78832 0 28400 -514.78832 -514.78832 0.024465718 0.058084495 0.039320492 -0.024007832 -514.78832 0 28500 -514.78832 -514.78832 0.00014415155 0.00010826099 0.00015962337 0.00016457029 -514.78832 0 28600 -514.78832 -514.78832 4.5410641e-06 4.64873e-06 5.3437756e-06 3.6306868e-06 -514.78832 0 28700 -514.78832 -514.78832 5.3696927e-08 -5.1784477e-08 5.8585293e-08 1.5428997e-07 -514.78832 0 28782 -514.78832 -514.78832 -1.7402813e-09 -2.2845249e-09 -2.9611423e-09 2.4823226e-11 -514.78832 0 Loop time of 1.06104 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.787827123 -514.788321593 -514.788321593 Force two-norm initial, final = 0.349653 4.53321e-12 Force max component initial, final = 0.30594 2.34649e-12 Final line search alpha, max atom move = 1 2.34649e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91629 | 0.91629 | 0.91629 | 0.0 | 86.36 Neigh | 0.022479 | 0.022479 | 0.022479 | 0.0 | 2.12 Comm | 0.029937 | 0.029937 | 0.029937 | 0.0 | 2.82 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.08 Other | | 0.09124 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28782 -514.82379 -514.82379 -117.77148 235.10419 -8.0096192 -580.40901 -514.82379 0 28800 -514.82483 -514.82483 19.360167 16.612241 32.886848 8.5814109 -514.82483 0 28900 -514.82492 -514.82492 -7.7913002 -21.630722 -6.2691151 4.5259368 -514.82492 0 29000 -514.82493 -514.82493 -0.44988068 -0.086962841 -1.2038702 -0.058809002 -514.82493 0 29100 -514.82493 -514.82493 0.18001962 0.096207233 0.30517672 0.13867491 -514.82493 0 29200 -514.82493 -514.82493 -0.21766799 -0.33708294 -0.2290687 -0.086852329 -514.82493 0 29300 -514.82493 -514.82493 6.5810379e-06 -0.0051195743 0.0019632333 0.0031760841 -514.82493 0 29317 -514.82493 -514.82493 0.018791241 0.017869787 0.017916452 0.020587484 -514.82493 0 Loop time of 0.706833 on 1 procs for 535 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.823794014 -514.824925997 -514.824925997 Force two-norm initial, final = 0.520227 2.71189e-05 Force max component initial, final = 0.459919 1.63146e-05 Final line search alpha, max atom move = 1 1.63146e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59242 | 0.59242 | 0.59242 | 0.0 | 83.81 Neigh | 0.033452 | 0.033452 | 0.033452 | 0.0 | 4.73 Comm | 0.02089 | 0.02089 | 0.02089 | 0.0 | 2.96 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.09 Other | | 0.05934 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29317 -514.87199 -514.87199 -148.63045 304.89605 7.8050545 -758.59246 -514.87199 0 29400 -514.87395 -514.87395 -3.4878311 -4.7186206 -5.6641323 -0.080740259 -514.87395 0 29500 -514.87397 -514.87397 1.0667953 0.043552673 2.5996441 0.55718924 -514.87397 0 29600 -514.87397 -514.87397 0.52552611 0.9113168 -0.07503223 0.74029376 -514.87397 0 29700 -514.87397 -514.87397 -0.074967221 -0.094373335 -0.17536619 0.044837859 -514.87397 0 29800 -514.87397 -514.87397 -0.044667511 -0.044028105 -0.076710881 -0.013263546 -514.87397 0 29900 -514.87397 -514.87397 -0.015794262 -0.022485511 -0.012494774 -0.012402502 -514.87397 0 30000 -514.87397 -514.87397 -0.0035492591 -0.0056335956 -0.0015918077 -0.0034223739 -514.87397 0 30100 -514.87397 -514.87397 -1.121642e-06 8.8394896e-06 -8.9080866e-06 -3.296329e-06 -514.87397 0 30168 -514.87397 -514.87397 -1.2994161e-08 5.0293822e-09 -1.5685876e-09 -4.2443277e-08 -514.87397 0 Loop time of 1.12311 on 1 procs for 851 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.871985287 -514.873970517 -514.873970517 Force two-norm initial, final = 0.679726 7.37869e-11 Force max component initial, final = 0.601047 3.36314e-11 Final line search alpha, max atom move = 1 3.36314e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95015 | 0.95015 | 0.95015 | 0.0 | 84.60 Neigh | 0.044639 | 0.044639 | 0.044639 | 0.0 | 3.97 Comm | 0.032517 | 0.032517 | 0.032517 | 0.0 | 2.90 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.08 Other | | 0.0947 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30168 -514.93167 -514.93167 -198.92284 323.63356 23.118194 -943.52026 -514.93167 0 30200 -514.93465 -514.93465 44.785213 149.07446 -26.940196 12.221379 -514.93465 0 30300 -514.9348 -514.9348 8.6806508 11.474154 1.167623 13.400175 -514.9348 0 30400 -514.93481 -514.93481 -1.1065397 -0.95274741 -1.0478369 -1.3190348 -514.93481 0 30500 -514.93481 -514.93481 -0.013277507 -0.029074695 -0.020841869 0.010084043 -514.93481 0 30600 -514.93481 -514.93481 -6.8379231e-05 0.00026830047 0.00050762895 -0.00098106711 -514.93481 0 30700 -514.93481 -514.93481 1.5278702e-06 1.2566344e-06 1.8612987e-06 1.4656773e-06 -514.93481 0 30800 -514.93481 -514.93481 3.3530879e-07 2.6338244e-07 3.0266198e-07 4.3988194e-07 -514.93481 0 30858 -514.93481 -514.93481 2.2661369e-08 6.2461402e-08 -2.9433804e-08 3.495651e-08 -514.93481 0 Loop time of 0.932928 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.931670782 -514.934806738 -514.934806738 Force two-norm initial, final = 0.830398 6.43915e-11 Force max component initial, final = 0.747467 4.9467e-11 Final line search alpha, max atom move = 1 4.9467e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76706 | 0.76706 | 0.76706 | 0.0 | 82.22 Neigh | 0.061275 | 0.061275 | 0.061275 | 0.0 | 6.57 Comm | 0.027768 | 0.027768 | 0.027768 | 0.0 | 2.98 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.08 Other | | 0.07593 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30858 -515.00506 -515.00506 -324.33534 238.19056 34.191798 -1245.3884 -515.00506 0 30900 -515.0099 -515.0099 -6.2524805 30.035844 -49.92847 1.1351843 -515.0099 0 31000 -515.01021 -515.01021 7.4235916 11.119009 8.9234443 2.2283213 -515.01021 0 31100 -515.01022 -515.01022 -0.64162515 -1.0780014 -0.94103589 0.09416187 -515.01022 0 31200 -515.01022 -515.01022 -0.34597255 -0.13302876 -0.33241112 -0.57247778 -515.01022 0 31300 -515.01022 -515.01022 -0.017571732 -0.027432516 -0.0072205953 -0.018062085 -515.01022 0 31345 -515.01022 -515.01022 -0.011823317 -0.024363442 -0.008005907 -0.0031006013 -515.01022 0 Loop time of 0.671012 on 1 procs for 487 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.005062684 -515.010221916 -515.010221916 Force two-norm initial, final = 1.05046 2.04872e-05 Force max component initial, final = 0.986423 1.92892e-05 Final line search alpha, max atom move = 1 1.92892e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56016 | 0.56016 | 0.56016 | 0.0 | 83.48 Neigh | 0.033872 | 0.033872 | 0.033872 | 0.0 | 5.05 Comm | 0.019688 | 0.019688 | 0.019688 | 0.0 | 2.93 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.08 Other | | 0.05666 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31345 -515.09648 -515.09648 -485.12314 66.079555 49.07992 -1570.5289 -515.09648 0 31400 -515.10384 -515.10384 -21.108244 -50.92945 13.816594 -26.211875 -515.10384 0 31500 -515.10422 -515.10422 18.924468 12.372652 31.210273 13.190479 -515.10422 0 31600 -515.10422 -515.10422 -0.097909518 -0.013748592 -0.038902347 -0.24107762 -515.10422 0 31700 -515.10422 -515.10422 0.034627184 0.039208334 0.035508952 0.029164268 -515.10422 0 31800 -515.10422 -515.10422 0.00021490592 0.00032433067 -8.9662251e-05 0.00041004935 -515.10422 0 31862 -515.10422 -515.10422 0.00063794455 0.001089857 0.00052113071 0.00030284592 -515.10422 0 Loop time of 0.750658 on 1 procs for 517 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.096478448 -515.104221515 -515.104221515 Force two-norm initial, final = 1.29624 9.89803e-07 Force max component initial, final = 1.24356 8.62516e-07 Final line search alpha, max atom move = 1 8.62516e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60137 | 0.60137 | 0.60137 | 0.0 | 80.11 Neigh | 0.065028 | 0.065028 | 0.065028 | 0.0 | 8.66 Comm | 0.022798 | 0.022798 | 0.022798 | 0.0 | 3.04 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.08 Other | | 0.06077 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31862 -515.21023 -515.21023 -559.24791 -47.590278 80.445978 -1710.5994 -515.21023 0 31900 -515.21901 -515.21901 162.181 74.265678 224.86109 187.41622 -515.21901 0 32000 -515.21958 -515.21958 10.422718 9.1802293 12.85051 9.2374148 -515.21958 0 32100 -515.21959 -515.21959 1.4852102 0.15199249 3.3697835 0.93385475 -515.21959 0 32200 -515.21959 -515.21959 0.86872616 1.1706393 1.0277163 0.40782284 -515.21959 0 32300 -515.21959 -515.21959 1.2716531 1.6291139 0.70812588 1.4777195 -515.21959 0 32400 -515.21959 -515.21959 -0.49125248 -0.59089787 -0.84656218 -0.036297388 -515.21959 0 32500 -515.21959 -515.21959 0.054810731 0.0056202303 -0.10873097 0.26754293 -515.21959 0 32593 -515.21959 -515.21959 0.033377801 0.035629917 0.029213485 0.03529 -515.21959 0 Loop time of 1.00898 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.21022929 -515.219586243 -515.219586243 Force two-norm initial, final = 1.41452 5.30461e-05 Force max component initial, final = 1.35382 2.81836e-05 Final line search alpha, max atom move = 1 2.81836e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84169 | 0.84169 | 0.84169 | 0.0 | 83.42 Neigh | 0.05323 | 0.05323 | 0.05323 | 0.0 | 5.28 Comm | 0.029227 | 0.029227 | 0.029227 | 0.0 | 2.90 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.08 Other | | 0.08388 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32593 -515.34245 -515.34245 -490.43725 103.64396 136.3465 -1711.3022 -515.34245 0 32600 -515.34937 -515.34937 8.6557922 -124.88132 -118.04599 268.89469 -515.34937 0 32700 -515.35235 -515.35235 6.2088911 -4.3265048 16.855844 6.0973337 -515.35235 0 32800 -515.35236 -515.35236 -2.129699 -1.8977885 0.10150694 -4.5928155 -515.35236 0 32900 -515.35236 -515.35236 -0.61141303 -0.40697915 -1.3245155 -0.10274445 -515.35236 0 33000 -515.35236 -515.35236 -0.042518184 -0.31370661 -0.35214356 0.53829563 -515.35236 0 33100 -515.35236 -515.35236 0.068084392 0.083955404 0.065680318 0.054617453 -515.35236 0 33200 -515.35236 -515.35236 0.0023964671 0.015503053 0.0028179818 -0.011131634 -515.35236 0 33300 -515.35236 -515.35236 0.00017109647 0.00017079911 0.00017569769 0.0001667926 -515.35236 0 33400 -515.35236 -515.35236 3.9440894e-08 6.3520051e-08 4.9535048e-08 5.2675844e-09 -515.35236 0 33466 -515.35236 -515.35236 -3.8587527e-09 -2.2005899e-08 6.8806242e-09 3.5490168e-09 -515.35236 0 Loop time of 1.15517 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.342451453 -515.352363031 -515.352363031 Force two-norm initial, final = 1.42504 1.95491e-11 Force max component initial, final = 1.35369 1.73978e-11 Final line search alpha, max atom move = 1 1.73978e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97753 | 0.97753 | 0.97753 | 0.0 | 84.62 Neigh | 0.046085 | 0.046085 | 0.046085 | 0.0 | 3.99 Comm | 0.033255 | 0.033255 | 0.033255 | 0.0 | 2.88 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.08 Other | | 0.09717 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33466 -515.48546 -515.48546 -392.56706 242.86284 222.4625 -1643.0265 -515.48546 0 33500 -515.49426 -515.49426 78.995906 86.927383 96.059293 54.001041 -515.49426 0 33600 -515.49519 -515.49519 12.461038 -3.3459628 43.794434 -3.0653556 -515.49519 0 33700 -515.49523 -515.49523 -0.15511741 -0.44088782 0.39655376 -0.42101818 -515.49523 0 33800 -515.49523 -515.49523 1.0674974 1.5537842 0.33401039 1.3146975 -515.49523 0 33900 -515.49523 -515.49523 -0.0031320525 -0.15999933 -0.29187954 0.44248271 -515.49523 0 33913 -515.49523 -515.49523 -0.025405677 -0.01964445 -0.020286331 -0.036286251 -515.49523 0 Loop time of 0.635371 on 1 procs for 447 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.485464636 -515.49522782 -515.49522782 Force two-norm initial, final = 1.39202 4.68667e-05 Force max component initial, final = 1.2991 2.86969e-05 Final line search alpha, max atom move = 1 2.86969e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49059 | 0.49059 | 0.49059 | 0.0 | 77.21 Neigh | 0.075889 | 0.075889 | 0.075889 | 0.0 | 11.94 Comm | 0.020085 | 0.020085 | 0.020085 | 0.0 | 3.16 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.08 Other | | 0.04822 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 Neighbor list builds = 119 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33913 -515.63177 -515.63177 -376.57699 264.54007 134.39124 -1528.6623 -515.63177 0 34000 -515.64057 -515.64057 160.94318 236.92278 104.90286 141.00389 -515.64057 0 34100 -515.64079 -515.64079 -0.37523813 11.035334 -11.815564 -0.34548421 -515.64079 0 34200 -515.64079 -515.64079 0.90895363 0.76334186 0.64794885 1.3155702 -515.64079 0 34300 -515.64079 -515.64079 -0.0049534727 -0.0072336901 -0.043876673 0.036249945 -515.64079 0 34400 -515.64079 -515.64079 -4.2514316e-06 -3.648477e-05 -3.6044635e-05 5.977511e-05 -515.64079 0 34471 -515.64079 -515.64079 9.2858308e-07 3.1683349e-06 1.7259895e-06 -2.1085752e-06 -515.64079 0 Loop time of 0.768773 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.631768946 -515.640794938 -515.640794938 Force two-norm initial, final = 1.29948 4.80623e-09 Force max component initial, final = 1.20823 2.50286e-09 Final line search alpha, max atom move = 1 2.50286e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61241 | 0.61241 | 0.61241 | 0.0 | 79.66 Neigh | 0.071808 | 0.071808 | 0.071808 | 0.0 | 9.34 Comm | 0.023595 | 0.023595 | 0.023595 | 0.0 | 3.07 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.08 Other | | 0.06023 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34471 -515.77312 -515.77312 -266.20666 305.59856 215.19243 -1319.411 -515.77312 0 34500 -515.7795 -515.7795 33.432247 16.204738 47.200664 36.891339 -515.7795 0 34600 -515.78018 -515.78018 2.1569008 9.1387451 -3.9160647 1.2480221 -515.78018 0 34700 -515.78019 -515.78019 0.26510993 2.3640449 0.5150867 -2.0838018 -515.78019 0 34800 -515.78019 -515.78019 -0.2271691 -0.55862682 0.12972639 -0.25260686 -515.78019 0 34900 -515.78019 -515.78019 -0.07140685 -0.19235561 0.10508051 -0.12694546 -515.78019 0 35000 -515.78019 -515.78019 -0.00010393652 -0.0012362654 -0.0035284773 0.0044529332 -515.78019 0 35100 -515.78019 -515.78019 -2.3196918e-06 -4.1661979e-05 5.6742639e-05 -2.2039736e-05 -515.78019 0 35200 -515.78019 -515.78019 -1.3037878e-07 9.9209468e-08 2.2833363e-07 -7.1867943e-07 -515.78019 0 35202 -515.78019 -515.78019 -9.8936539e-07 4.9598888e-07 -2.3599835e-06 -1.1041015e-06 -515.78019 0 Loop time of 0.970658 on 1 procs for 731 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.773120885 -515.780192718 -515.780192718 Force two-norm initial, final = 1.14688 2.15688e-09 Force max component initial, final = 1.04248 1.86413e-09 Final line search alpha, max atom move = 1 1.86413e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80495 | 0.80495 | 0.80495 | 0.0 | 82.93 Neigh | 0.05735 | 0.05735 | 0.05735 | 0.0 | 5.91 Comm | 0.028395 | 0.028395 | 0.028395 | 0.0 | 2.93 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.08 Other | | 0.07901 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35202 -515.89732 -515.89732 -230.68961 144.69441 316.35451 -1153.1177 -515.89732 0 35300 -515.90246 -515.90246 -2.5623865 -11.723983 31.770313 -27.733489 -515.90246 0 35400 -515.90249 -515.90249 1.4638654 2.8739479 -0.43906133 1.9567096 -515.90249 0 35500 -515.90249 -515.90249 1.3501041 0.58319556 1.6552898 1.8118269 -515.90249 0 35600 -515.90249 -515.90249 0.02826662 -0.03933162 0.0087584182 0.11537306 -515.90249 0 35700 -515.90249 -515.90249 2.0691976e-05 9.7186305e-05 0.00011308409 -0.00014819446 -515.90249 0 35800 -515.90249 -515.90249 -8.5813021e-06 -8.9510611e-06 -8.1718226e-06 -8.6210227e-06 -515.90249 0 35900 -515.90249 -515.90249 3.6067543e-08 -4.868949e-08 -2.3859908e-08 1.8075203e-07 -515.90249 0 36000 -515.90249 -515.90249 5.2456205e-09 -6.0344776e-10 1.7263628e-08 -9.2331883e-10 -515.90249 0 36100 -515.90249 -515.90249 1.007357e-09 -9.194882e-10 3.9798172e-10 3.5435775e-09 -515.90249 0 36104 -515.90249 -515.90249 8.6791375e-10 6.2778898e-10 1.1667881e-09 8.091642e-10 -515.90249 0 Loop time of 1.20291 on 1 procs for 902 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.897317163 -515.902490186 -515.902490186 Force two-norm initial, final = 1.00246 1.88829e-12 Force max component initial, final = 0.91088 9.21394e-13 Final line search alpha, max atom move = 1 9.21394e-13 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0025 | 1.0025 | 1.0025 | 0.0 | 83.34 Neigh | 0.065181 | 0.065181 | 0.065181 | 0.0 | 5.42 Comm | 0.035045 | 0.035045 | 0.035045 | 0.0 | 2.91 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.08 Other | | 0.0989 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36104 -515.99317 -515.99317 -304.58729 -324.40565 358.02414 -947.38035 -515.99317 0 36200 -515.99625 -515.99625 24.544688 47.707293 44.249204 -18.322431 -515.99625 0 36300 -515.99627 -515.99627 -0.4837488 -2.5372485 -1.0042258 2.0902278 -515.99627 0 36400 -515.99627 -515.99627 -0.79705117 -0.69503892 -1.3620158 -0.33409882 -515.99627 0 36500 -515.99627 -515.99627 0.0071700838 -0.018283222 -0.037632151 0.077425624 -515.99627 0 36579 -515.99627 -515.99627 8.6812142e-06 0.00026218822 -0.00027443804 3.8293468e-05 -515.99627 0 Loop time of 0.655101 on 1 procs for 475 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.993172459 -515.9962656 -515.9962656 Force two-norm initial, final = 0.87501 9.59119e-07 Force max component initial, final = 0.748222 2.20984e-07 Final line search alpha, max atom move = 1 2.20984e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52742 | 0.52742 | 0.52742 | 0.0 | 80.51 Neigh | 0.055079 | 0.055079 | 0.055079 | 0.0 | 8.41 Comm | 0.020008 | 0.020008 | 0.020008 | 0.0 | 3.05 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.08 Other | | 0.05199 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36579 -516.05053 -516.05053 -234.62804 -537.9062 428.62036 -594.59827 -516.05053 0 36600 -516.05169 -516.05169 -4.9802596 19.100667 5.0670151 -39.108461 -516.05169 0 36700 -516.05181 -516.05181 -0.24401868 -0.56018731 -0.30235261 0.13048389 -516.05181 0 36800 -516.05181 -516.05181 0.023054836 0.25915759 0.067655354 -0.25764843 -516.05181 0 36900 -516.05181 -516.05181 -0.011422701 0.0052236467 0.12965317 -0.16914492 -516.05181 0 37000 -516.05181 -516.05181 -0.00024379975 5.9568068e-05 -0.0017220873 0.00093111999 -516.05181 0 37100 -516.05181 -516.05181 -1.9790575e-05 -1.9635756e-05 -2.5880105e-05 -1.3855864e-05 -516.05181 0 37200 -516.05181 -516.05181 -9.5819153e-09 -6.3752014e-08 3.1140236e-07 -2.7639609e-07 -516.05181 0 37300 -516.05181 -516.05181 -5.6207762e-10 -1.1839602e-08 7.7514543e-09 2.4019147e-09 -516.05181 0 37361 -516.05181 -516.05181 1.7427897e-09 1.4657358e-09 5.0872088e-09 -1.3245755e-09 -516.05181 0 Loop time of 1.02169 on 1 procs for 782 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.050528566 -516.051811961 -516.051811961 Force two-norm initial, final = 0.733963 5.47372e-12 Force max component initial, final = 0.469519 4.0155e-12 Final line search alpha, max atom move = 1 4.0155e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87856 | 0.87856 | 0.87856 | 0.0 | 85.99 Neigh | 0.026289 | 0.026289 | 0.026289 | 0.0 | 2.57 Comm | 0.028745 | 0.028745 | 0.028745 | 0.0 | 2.81 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.09 Other | | 0.08703 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37361 -516.0688 -516.0688 -66.538498 -528.2025 507.40629 -178.81928 -516.0688 0 37400 -516.06904 -516.06904 10.91371 4.8961011 10.838589 17.006439 -516.06904 0 37500 -516.06905 -516.06905 0.057060936 -2.6271839 0.8939314 1.9044353 -516.06905 0 37600 -516.06905 -516.06905 0.016726171 0.10118507 0.039430548 -0.090437107 -516.06905 0 37614 -516.06905 -516.06905 -0.014871203 0.010224209 0.027090218 -0.081928036 -516.06905 0 Loop time of 0.33404 on 1 procs for 253 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.068796539 -516.069048138 -516.069048138 Force two-norm initial, final = 0.59769 7.08126e-05 Force max component initial, final = 0.417034 6.46862e-05 Final line search alpha, max atom move = 1 6.46862e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28202 | 0.28202 | 0.28202 | 0.0 | 84.43 Neigh | 0.014205 | 0.014205 | 0.014205 | 0.0 | 4.25 Comm | 0.0095344 | 0.0095344 | 0.0095344 | 0.0 | 2.85 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.09 Other | | 0.02792 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37614 -516.06335 -516.06335 22.69617 5.7803289 2.7751825 59.533 -516.06335 0 37700 -516.06336 -516.06336 -0.9328985 -1.0192411 -1.0008938 -0.77856058 -516.06336 0 37800 -516.06336 -516.06336 0.20920239 0.39191836 0.37568844 -0.13999963 -516.06336 0 37900 -516.06336 -516.06336 -0.37543845 -0.52837858 -0.51593348 -0.082003311 -516.06336 0 38000 -516.06336 -516.06336 0.11045065 0.38514427 -0.19189332 0.13810101 -516.06336 0 38100 -516.06336 -516.06336 0.0057955432 0.016804559 0.00025860974 0.00032346054 -516.06336 0 38200 -516.06336 -516.06336 -4.3616728e-06 3.795301e-06 4.4620205e-05 -6.1500524e-05 -516.06336 0 38288 -516.06336 -516.06336 -4.1646348e-06 -9.0522374e-06 9.0062364e-07 -4.3422907e-06 -516.06336 0 Loop time of 0.900298 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.063351348 -516.063362853 -516.063362853 Force two-norm initial, final = 0.0496732 8.03909e-09 Force max component initial, final = 0.0470015 7.14688e-09 Final line search alpha, max atom move = 1 7.14688e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78842 | 0.78842 | 0.78842 | 0.0 | 87.57 Neigh | 0.0049458 | 0.0049458 | 0.0049458 | 0.0 | 0.55 Comm | 0.025255 | 0.025255 | 0.025255 | 0.0 | 2.81 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.08 Other | | 0.08077 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38288 -516.04602 -516.04602 70.10212 -514.98957 543.47945 181.81647 -516.04602 0 38300 -516.04624 -516.04624 10.520141 1.9908617 15.663774 13.905787 -516.04624 0 38400 -516.04626 -516.04626 -0.61145041 -0.49766907 -0.19141381 -1.1452683 -516.04626 0 38500 -516.04626 -516.04626 -0.9849541 -0.25956608 -0.29324073 -2.4020555 -516.04626 0 38600 -516.04626 -516.04626 -1.0161258 -2.26931 0.55867495 -1.3377422 -516.04626 0 38700 -516.04626 -516.04626 -0.0024915236 -0.052944829 -0.044920171 0.090390429 -516.04626 0 38800 -516.04626 -516.04626 -0.022675883 -0.0032867248 -0.023063094 -0.04167783 -516.04626 0 38886 -516.04626 -516.04626 0.0016596227 4.5260068e-05 0.0015275604 0.0034060477 -516.04626 0 Loop time of 0.77204 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.046023926 -516.046262814 -516.046262814 Force two-norm initial, final = 0.610487 3.83203e-06 Force max component initial, final = 0.429084 2.68907e-06 Final line search alpha, max atom move = 1 2.68907e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66826 | 0.66826 | 0.66826 | 0.0 | 86.56 Neigh | 0.014725 | 0.014725 | 0.014725 | 0.0 | 1.91 Comm | 0.021607 | 0.021607 | 0.021607 | 0.0 | 2.80 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.09 Other | | 0.06666 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38886 -516.00383 -516.00383 186.61256 -445.6987 558.06961 447.46677 -516.00383 0 38900 -516.00444 -516.00444 13.457601 35.621349 -4.0050516 8.7565053 -516.00444 0 39000 -516.00454 -516.00454 -1.5853866 -1.807997 -3.0990849 0.15092198 -516.00454 0 39100 -516.00454 -516.00454 0.84166784 0.57666228 1.3884045 0.55993675 -516.00454 0 39200 -516.00454 -516.00454 0.055861342 -0.0034158202 0.68513521 -0.51413537 -516.00454 0 39300 -516.00454 -516.00454 0.13216811 0.10984145 0.17517057 0.11149229 -516.00454 0 39400 -516.00454 -516.00454 -0.00031331657 -0.0013117027 -0.00032680427 0.00069855725 -516.00454 0 39500 -516.00454 -516.00454 1.3273836e-05 0.00013679998 -1.1741212e-05 -8.5237258e-05 -516.00454 0 39600 -516.00454 -516.00454 -1.033762e-05 -2.6719585e-06 -7.828151e-06 -2.0512752e-05 -516.00454 0 39618 -516.00454 -516.00454 7.2936116e-08 4.6882571e-07 -1.3859127e-06 1.1358953e-06 -516.00454 0 Loop time of 0.951602 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.003827676 -516.004542331 -516.004542331 Force two-norm initial, final = 0.67496 2.75136e-09 Force max component initial, final = 0.44062 1.09411e-09 Final line search alpha, max atom move = 1 1.09411e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81906 | 0.81906 | 0.81906 | 0.0 | 86.07 Neigh | 0.024193 | 0.024193 | 0.024193 | 0.0 | 2.54 Comm | 0.026698 | 0.026698 | 0.026698 | 0.0 | 2.81 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.09 Other | | 0.08065 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39618 -515.94676 -515.94676 243.17708 -393.06437 510.25461 612.34099 -515.94676 0 39700 -515.94791 -515.94791 -5.0773522 -9.6297987 1.7873156 -7.3895734 -515.94791 0 39800 -515.94792 -515.94792 1.1469821 1.2623364 1.4063616 0.77224825 -515.94792 0 39900 -515.94792 -515.94792 0.058457843 0.11505583 -0.0076164389 0.067934135 -515.94792 0 40000 -515.94792 -515.94792 0.00032680907 0.014185571 -0.025860882 0.012655738 -515.94792 0 40100 -515.94792 -515.94792 -6.3722285e-08 -5.020773e-07 -7.0353732e-07 1.0144478e-06 -515.94792 0 40200 -515.94792 -515.94792 -3.6605973e-09 -2.0967653e-08 3.6606127e-09 6.325249e-09 -515.94792 0 40300 -515.94792 -515.94792 -2.780513e-09 -2.0033627e-09 -1.0598296e-08 4.2601192e-09 -515.94792 0 40380 -515.94792 -515.94792 2.8272915e-09 4.6564863e-09 -1.3302213e-09 5.1556096e-09 -515.94792 0 Loop time of 0.989003 on 1 procs for 762 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.946759813 -515.947920398 -515.947920398 Force two-norm initial, final = 0.717202 5.92279e-12 Force max component initial, final = 0.483519 4.0708e-12 Final line search alpha, max atom move = 1 4.0708e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84221 | 0.84221 | 0.84221 | 0.0 | 85.16 Neigh | 0.033816 | 0.033816 | 0.033816 | 0.0 | 3.42 Comm | 0.028143 | 0.028143 | 0.028143 | 0.0 | 2.85 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.08 Other | | 0.08388 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40380 -515.88531 -515.88531 153.00336 -521.73886 364.92906 615.81988 -515.88531 0 40400 -515.88635 -515.88635 10.004605 12.720589 24.530842 -7.2376165 -515.88635 0 40500 -515.88648 -515.88648 1.1525663 0.74529143 1.6074426 1.1049649 -515.88648 0 40600 -515.88648 -515.88648 0.18615224 -0.30965208 0.26752082 0.60058797 -515.88648 0 40700 -515.88648 -515.88648 0.5408092 0.33993869 0.92515575 0.35733317 -515.88648 0 40800 -515.88648 -515.88648 -0.19292072 -0.20717237 -0.2600479 -0.11154189 -515.88648 0 40900 -515.88648 -515.88648 -0.0091655535 -0.01294325 -0.025314005 0.010760595 -515.88648 0 41000 -515.88648 -515.88648 0.0060527383 -0.0022386159 0.0050909274 0.015305903 -515.88648 0 41100 -515.88648 -515.88648 0.002431254 0.0022995252 0.0025726585 0.0024215782 -515.88648 0 41200 -515.88648 -515.88648 -2.2290863e-06 -2.9490463e-06 2.6527473e-06 -6.39096e-06 -515.88648 0 41300 -515.88648 -515.88648 5.1721417e-08 4.4947466e-08 5.3054649e-08 5.7162136e-08 -515.88648 0 41400 -515.88648 -515.88648 -1.1344589e-09 3.2565451e-09 -6.3635954e-09 -2.9632643e-10 -515.88648 0 41419 -515.88648 -515.88648 2.201731e-09 -1.3927454e-09 3.24262e-09 4.7553184e-09 -515.88648 0 Loop time of 1.2619 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885307851 -515.886477862 -515.886477862 Force two-norm initial, final = 0.715066 4.93396e-12 Force max component initial, final = 0.486334 3.75501e-12 Final line search alpha, max atom move = 1 3.75501e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0998 | 1.0998 | 1.0998 | 0.0 | 87.15 Neigh | 0.017906 | 0.017906 | 0.017906 | 0.0 | 1.42 Comm | 0.035232 | 0.035232 | 0.035232 | 0.0 | 2.79 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.09 Other | | 0.1076 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41419 -515.82611 -515.82611 40.807857 -594.52973 215.4347 501.5186 -515.82611 0 41500 -515.82697 -515.82697 2.9117422 2.0856991 4.3224002 2.3271272 -515.82697 0 41600 -515.82698 -515.82698 -0.59652004 -0.20206538 -0.53567567 -1.0518191 -515.82698 0 41700 -515.82698 -515.82698 -0.26526417 -0.25630252 -0.483371 -0.056118983 -515.82698 0 41800 -515.82698 -515.82698 -0.16808744 -0.065271167 -0.46197013 0.022978964 -515.82698 0 41900 -515.82698 -515.82698 -0.0020200762 -0.010750532 0.011761789 -0.0070714862 -515.82698 0 42000 -515.82698 -515.82698 -0.00013638843 -0.00019001441 -0.00051619861 0.00029704772 -515.82698 0 42064 -515.82698 -515.82698 -0.00014452132 0.00031973321 -2.9354773e-05 -0.00072394239 -515.82698 0 Loop time of 0.823225 on 1 procs for 645 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.82611487 -515.826978847 -515.826978847 Force two-norm initial, final = 0.650142 6.67489e-07 Force max component initial, final = 0.469565 5.71692e-07 Final line search alpha, max atom move = 1 5.71692e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70442 | 0.70442 | 0.70442 | 0.0 | 85.57 Neigh | 0.025206 | 0.025206 | 0.025206 | 0.0 | 3.06 Comm | 0.023177 | 0.023177 | 0.023177 | 0.0 | 2.82 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.09 Other | | 0.06956 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 41 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42064 -515.77468 -515.77468 31.068973 -433.63513 125.89993 400.94212 -515.77468 0 42100 -515.7752 -515.7752 -4.0430784 -11.099537 -4.796392 3.7666937 -515.7752 0 42200 -515.77523 -515.77523 -0.98173879 -2.3547992 -0.2273003 -0.36311684 -515.77523 0 42300 -515.77523 -515.77523 -0.082265276 -0.36386156 0.21385175 -0.096786013 -515.77523 0 42400 -515.77523 -515.77523 -0.015038419 -0.022787933 -0.13647876 0.11415143 -515.77523 0 42500 -515.77523 -515.77523 0.0015021721 0.005352305 -0.0037580103 0.0029122217 -515.77523 0 42585 -515.77523 -515.77523 -3.4880037e-06 -5.237035e-06 -1.7630578e-06 -3.4639183e-06 -515.77523 0 Loop time of 0.731582 on 1 procs for 521 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.774680196 -515.775228258 -515.775228258 Force two-norm initial, final = 0.487935 5.33786e-09 Force max component initial, final = 0.342505 4.13726e-09 Final line search alpha, max atom move = 1 4.13726e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60779 | 0.60779 | 0.60779 | 0.0 | 83.08 Neigh | 0.040817 | 0.040817 | 0.040817 | 0.0 | 5.58 Comm | 0.021129 | 0.021129 | 0.021129 | 0.0 | 2.89 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.08 Other | | 0.06114 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42585 -515.73495 -515.73495 10.979246 -278.99931 32.447753 279.48929 -515.73495 0 42600 -515.73516 -515.73516 11.385125 40.586323 73.109928 -79.540875 -515.73516 0 42700 -515.73519 -515.73519 -0.03533717 -0.68655061 0.27731637 0.30322272 -515.73519 0 42800 -515.73519 -515.73519 0.10955524 -0.27231202 0.32520462 0.27577313 -515.73519 0 42843 -515.73519 -515.73519 0.18067774 0.25588293 0.18050517 0.10564512 -515.73519 0 Loop time of 0.35214 on 1 procs for 258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.734954744 -515.735189993 -515.735189993 Force two-norm initial, final = 0.320133 0.000266785 Force max component initial, final = 0.22076 0.000202137 Final line search alpha, max atom move = 1 0.000202137 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29255 | 0.29255 | 0.29255 | 0.0 | 83.08 Neigh | 0.019956 | 0.019956 | 0.019956 | 0.0 | 5.67 Comm | 0.010375 | 0.010375 | 0.010375 | 0.0 | 2.95 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.09 Other | | 0.02888 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42843 -515.70891 -515.70891 36.971126 -86.561525 -8.8095077 206.28441 -515.70891 0 42900 -515.70898 -515.70898 2.6230015 3.2126796 3.9969224 0.65940257 -515.70898 0 43000 -515.70899 -515.70899 0.28097918 0.25481148 -0.13580013 0.72392619 -515.70899 0 43100 -515.70899 -515.70899 -0.62883368 -0.4664429 -0.95937242 -0.46068572 -515.70899 0 43200 -515.70899 -515.70899 0.0065289455 0.023739132 0.017640191 -0.021792487 -515.70899 0 43290 -515.70899 -515.70899 0.00022599292 0.00031785871 0.0004255088 -6.5388763e-05 -515.70899 0 Loop time of 0.577552 on 1 procs for 447 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70891431 -515.708986701 -515.708986701 Force two-norm initial, final = 0.179671 4.24055e-07 Force max component initial, final = 0.162941 3.36118e-07 Final line search alpha, max atom move = 1 3.36118e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49645 | 0.49645 | 0.49645 | 0.0 | 85.96 Neigh | 0.015125 | 0.015125 | 0.015125 | 0.0 | 2.62 Comm | 0.016216 | 0.016216 | 0.016216 | 0.0 | 2.81 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.09 Other | | 0.04917 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43290 -515.69709 -515.69709 63.802168 119.61071 -51.361025 123.15682 -515.69709 0 43300 -515.6971 -515.6971 -3.0444977 -13.283811 27.176831 -23.026513 -515.6971 0 43400 -515.69711 -515.69711 1.0506172 0.93088018 1.5735578 0.64741361 -515.69711 0 43500 -515.69711 -515.69711 0.13719503 0.29835266 0.26541023 -0.1521778 -515.69711 0 43600 -515.69711 -515.69711 -0.044789025 -0.034859258 -0.0093283404 -0.090179477 -515.69711 0 43700 -515.69711 -515.69711 0.010589024 0.014439524 0.016810436 0.00051711294 -515.69711 0 43800 -515.69711 -515.69711 -4.7133448e-06 -2.2035301e-06 -3.2163517e-05 2.0227012e-05 -515.69711 0 43900 -515.69711 -515.69711 -1.5411354e-05 -1.7577013e-06 -1.1194206e-05 -3.3282155e-05 -515.69711 0 44000 -515.69711 -515.69711 2.3635037e-06 2.1431266e-06 3.0492596e-06 1.8981248e-06 -515.69711 0 44100 -515.69711 -515.69711 2.5652194e-10 3.5371514e-09 -1.0399199e-09 -1.7276657e-09 -515.69711 0 44137 -515.69711 -515.69711 2.3040287e-09 7.4973692e-09 -3.9122388e-09 3.3269556e-09 -515.69711 0 Loop time of 1.07331 on 1 procs for 847 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.697088864 -515.697108092 -515.697108092 Force two-norm initial, final = 0.142328 1.08696e-11 Force max component initial, final = 0.0972822 5.92216e-12 Final line search alpha, max atom move = 1 5.92216e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94404 | 0.94404 | 0.94404 | 0.0 | 87.96 Neigh | 0.0057135 | 0.0057135 | 0.0057135 | 0.0 | 0.53 Comm | 0.029508 | 0.029508 | 0.029508 | 0.0 | 2.75 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.08 Other | | 0.09295 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44137 -515.69961 -515.69961 -21.131023 192.82344 -95.930053 -160.28646 -515.69961 0 44200 -515.69979 -515.69979 0.20534233 -0.61598691 0.57204219 0.6599717 -515.69979 0 44300 -515.69981 -515.69981 1.338991 0.61175288 0.55484036 2.8503798 -515.69981 0 44400 -515.69981 -515.69981 -0.42357544 -0.62579955 0.88196632 -1.5268931 -515.69981 0 44500 -515.69981 -515.69981 0.26837594 -0.45190106 -0.4459794 1.7030083 -515.69981 0 44600 -515.69981 -515.69981 -0.013324549 -0.048958777 -0.044502879 0.05348801 -515.69981 0 44700 -515.69981 -515.69981 -0.021698364 -0.0056087916 -0.018628943 -0.040857358 -515.69981 0 44800 -515.69981 -515.69981 0.0029141066 0.0022266502 0.001336912 0.0051787574 -515.69981 0 44900 -515.69981 -515.69981 -1.6070144e-05 -5.101277e-05 -3.6283189e-05 3.9085528e-05 -515.69981 0 45000 -515.69981 -515.69981 -4.2222372e-07 1.1545617e-07 -2.3137806e-07 -1.1507493e-06 -515.69981 0 45100 -515.69981 -515.69981 -6.0957698e-09 -3.3881835e-08 1.8439237e-08 -2.8447114e-09 -515.69981 0 Loop time of 1.32104 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699608684 -515.699807762 -515.699807762 Force two-norm initial, final = 0.219774 3.51717e-11 Force max component initial, final = 0.152318 2.67619e-11 Final line search alpha, max atom move = 1 2.67619e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1353 | 1.1353 | 1.1353 | 0.0 | 85.94 Neigh | 0.033231 | 0.033231 | 0.033231 | 0.0 | 2.52 Comm | 0.036637 | 0.036637 | 0.036637 | 0.0 | 2.77 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.09 Other | | 0.1145 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45100 -515.71694 -515.71694 -89.395862 268.1163 -135.01908 -401.28481 -515.71694 0 45200 -515.7175 -515.7175 -46.225968 -61.037285 -28.423569 -49.217051 -515.7175 0 45300 -515.71752 -515.71752 -1.7340656 1.3650964 -2.4443938 -4.1228996 -515.71752 0 45400 -515.71752 -515.71752 -0.60812388 0.67011807 -0.84527513 -1.6492146 -515.71752 0 45500 -515.71752 -515.71752 0.14593083 -0.052344247 1.7036744 -1.2135377 -515.71752 0 45600 -515.71752 -515.71752 0.018428516 0.010006311 -0.013165147 0.058444384 -515.71752 0 45700 -515.71752 -515.71752 0.048225288 0.06786113 0.0027586903 0.074056045 -515.71752 0 45800 -515.71752 -515.71752 -0.0026421423 -0.0026568456 -0.0010743293 -0.0041952518 -515.71752 0 45900 -515.71752 -515.71752 1.8383865e-05 4.8283525e-06 2.9155931e-05 2.116731e-05 -515.71752 0 46000 -515.71752 -515.71752 -7.4740317e-08 -3.6081408e-07 -1.0064136e-07 2.3723448e-07 -515.71752 0 46100 -515.71752 -515.71752 9.5266049e-09 1.8007209e-08 -2.7612321e-09 1.3333838e-08 -515.71752 0 46113 -515.71752 -515.71752 -2.7567258e-08 -1.0309519e-08 -2.3154874e-08 -4.9237381e-08 -515.71752 0 Loop time of 1.35318 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.716939127 -515.717516317 -515.717516317 Force two-norm initial, final = 0.407027 5.16803e-11 Force max component initial, final = 0.316981 3.8897e-11 Final line search alpha, max atom move = 1 3.8897e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1442 | 1.1442 | 1.1442 | 0.0 | 84.56 Neigh | 0.057516 | 0.057516 | 0.057516 | 0.0 | 4.25 Comm | 0.038069 | 0.038069 | 0.038069 | 0.0 | 2.81 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.08 Other | | 0.1121 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46113 -515.74811 -515.74811 -56.063009 474.5801 -166.22836 -476.54077 -515.74811 0 46200 -515.74901 -515.74901 -17.462596 -5.0462312 10.708476 -58.050034 -515.74901 0 46300 -515.74905 -515.74905 -0.060185238 -0.72000655 1.8089745 -1.2695237 -515.74905 0 46400 -515.74905 -515.74905 0.38730855 -0.5830575 -0.46024781 2.205231 -515.74905 0 46500 -515.74905 -515.74905 -0.02855758 5.2743245e-05 0.030361509 -0.11608699 -515.74905 0 46600 -515.74905 -515.74905 0.0034318242 0.018577077 0.0052218331 -0.013503438 -515.74905 0 46700 -515.74905 -515.74905 0.00060760861 -0.0016017462 0.0051046894 -0.0016801174 -515.74905 0 46800 -515.74905 -515.74905 9.3527879e-06 -5.7198891e-06 9.8299336e-05 -6.4521084e-05 -515.74905 0 46846 -515.74905 -515.74905 2.2417504e-07 4.654735e-06 -1.0455298e-05 6.4730886e-06 -515.74905 0 Loop time of 1.0314 on 1 procs for 733 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.748111655 -515.749054009 -515.749054009 Force two-norm initial, final = 0.559629 1.31979e-08 Force max component initial, final = 0.376386 8.25729e-09 Final line search alpha, max atom move = 1 8.25729e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86022 | 0.86022 | 0.86022 | 0.0 | 83.40 Neigh | 0.055676 | 0.055676 | 0.055676 | 0.0 | 5.40 Comm | 0.029475 | 0.029475 | 0.029475 | 0.0 | 2.86 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.09 Other | | 0.08494 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46846 -515.78874 -515.78874 -42.185327 628.5689 -216.82839 -538.29649 -515.78874 0 46900 -515.78981 -515.78981 -4.7923896 -7.2614639 -6.3380083 -0.77769673 -515.78981 0 47000 -515.78985 -515.78985 -4.4527237 -1.7065663 -6.1199171 -5.5316878 -515.78985 0 47100 -515.78985 -515.78985 -1.2597918 -1.9005958 -0.75608211 -1.1226974 -515.78985 0 47200 -515.78986 -515.78986 -0.97596547 -1.8293147 -0.98129366 -0.11728805 -515.78986 0 47300 -515.78986 -515.78986 -0.21322948 -0.051995277 0.094108119 -0.6818013 -515.78986 0 47400 -515.78986 -515.78986 0.69345839 0.72749259 0.59361494 0.75926764 -515.78986 0 47500 -515.78986 -515.78986 -0.069946799 -0.32682488 -0.050339187 0.16732367 -515.78986 0 47600 -515.78986 -515.78986 -0.014088587 -0.0055485877 -0.011180211 -0.025536963 -515.78986 0 47700 -515.78986 -515.78986 -0.052638848 -0.025216714 -0.11841161 -0.014288222 -515.78986 0 47784 -515.78986 -515.78986 -0.00091167573 -0.0025664609 -0.00054931438 0.00038074811 -515.78986 0 Loop time of 1.24264 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.788739089 -515.789856175 -515.789856175 Force two-norm initial, final = 0.688281 2.46858e-06 Force max component initial, final = 0.496409 2.02612e-06 Final line search alpha, max atom move = 1 2.02612e-06 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0662 | 1.0662 | 1.0662 | 0.0 | 85.80 Neigh | 0.036173 | 0.036173 | 0.036173 | 0.0 | 2.91 Comm | 0.034558 | 0.034558 | 0.034558 | 0.0 | 2.78 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.08 Other | | 0.1045 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 59 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47784 -515.83309 -515.83309 -87.896626 529.22557 -323.22676 -469.68869 -515.83309 0 47800 -515.83397 -515.83397 -28.143708 -29.755051 -36.665824 -18.01025 -515.83397 0 47900 -515.83413 -515.83413 -11.52003 -19.480777 -21.501149 6.4218354 -515.83413 0 48000 -515.83413 -515.83413 -1.8372025 -3.4212636 -1.1408175 -0.94952642 -515.83413 0 48100 -515.83413 -515.83413 -0.84272327 -0.71044931 -0.24354806 -1.5741724 -515.83413 0 48200 -515.83413 -515.83413 -0.053602753 -0.10058424 0.261123 -0.32134702 -515.83413 0 48289 -515.83413 -515.83413 -0.0049752855 -0.013687196 0.0078768583 -0.0091155184 -515.83413 0 Loop time of 0.698357 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.833090973 -515.834127865 -515.834127865 Force two-norm initial, final = 0.62877 2.66651e-05 Force max component initial, final = 0.417911 1.08045e-05 Final line search alpha, max atom move = 1 1.08045e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59378 | 0.59378 | 0.59378 | 0.0 | 85.03 Neigh | 0.024849 | 0.024849 | 0.024849 | 0.0 | 3.56 Comm | 0.019982 | 0.019982 | 0.019982 | 0.0 | 2.86 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.08 Other | | 0.05907 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48289 -515.87196 -515.87196 -37.260152 593.57444 -404.33677 -301.01813 -515.87196 0 48300 -515.8725 -515.8725 147.32047 251.53289 120.04452 70.384006 -515.8725 0 48400 -515.8726 -515.8726 -13.85359 -2.7941888 -22.547562 -16.21902 -515.8726 0 48500 -515.87261 -515.87261 -0.13697917 -2.4883977 0.62144588 1.4560143 -515.87261 0 48600 -515.87261 -515.87261 0.19699798 0.17979027 -0.17900636 0.59021004 -515.87261 0 48700 -515.87261 -515.87261 -0.0054486946 0.063608073 0.0074555312 -0.087409687 -515.87261 0 48777 -515.87261 -515.87261 -0.0003354414 -0.0023892898 0.0027651086 -0.001382143 -515.87261 0 Loop time of 0.677958 on 1 procs for 488 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.871955818 -515.872605812 -515.872605812 Force two-norm initial, final = 0.624372 1.49977e-05 Force max component initial, final = 0.468673 3.66779e-06 Final line search alpha, max atom move = 1 3.66779e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56614 | 0.56614 | 0.56614 | 0.0 | 83.51 Neigh | 0.036342 | 0.036342 | 0.036342 | 0.0 | 5.36 Comm | 0.01931 | 0.01931 | 0.01931 | 0.0 | 2.85 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.08 Other | | 0.0555 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25234 ave 25234 max 25234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25234 Ave neighs/atom = 217.534 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48777 -515.89402 -515.89402 30.802915 631.26383 -431.22201 -107.63307 -515.89402 0 48800 -515.89425 -515.89425 -2.2901082 -4.5477727 24.707043 -27.029595 -515.89425 0 48900 -515.89426 -515.89426 0.45191722 0.27115827 0.75283809 0.33175529 -515.89426 0 49000 -515.89426 -515.89426 0.046060976 0.85853366 -0.41862407 -0.30172666 -515.89426 0 49085 -515.89426 -515.89426 0.023874382 0.022990349 0.041204186 0.0074286102 -515.89426 0 Loop time of 0.404852 on 1 procs for 308 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.894019624 -515.894262232 -515.894262232 Force two-norm initial, final = 0.612216 4.76786e-05 Force max component initial, final = 0.498403 3.25396e-05 Final line search alpha, max atom move = 1 3.25396e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34699 | 0.34699 | 0.34699 | 0.0 | 85.71 Neigh | 0.012428 | 0.012428 | 0.012428 | 0.0 | 3.07 Comm | 0.011414 | 0.011414 | 0.011414 | 0.0 | 2.82 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.08 Other | | 0.03364 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49085 -515.88871 -515.88871 -15.731725 425.30918 -491.10408 18.599728 -515.88871 0 49100 -515.88881 -515.88881 4.5687593 0.30031449 8.401408 5.0045555 -515.88881 0 49200 -515.88881 -515.88881 -0.70072541 -1.9014495 -0.9685551 0.7678284 -515.88881 0 49300 -515.88881 -515.88881 -0.15110984 -0.17247362 -0.30389046 0.02303456 -515.88881 0 49400 -515.88881 -515.88881 0.0017311888 -0.0091956865 -0.013296466 0.027685719 -515.88881 0 49500 -515.88881 -515.88881 0.019952415 0.031181792 -0.017104259 0.045779714 -515.88881 0 49600 -515.88881 -515.88881 -1.6968702e-05 0.00010388183 -6.1354872e-05 -9.3433064e-05 -515.88881 0 49700 -515.88881 -515.88881 -1.1678552e-06 -2.312359e-06 -1.537945e-06 3.4673859e-07 -515.88881 0 49800 -515.88881 -515.88881 -3.956234e-07 -1.9437198e-07 -4.2287448e-07 -5.6962373e-07 -515.88881 0 49900 -515.88881 -515.88881 7.5419913e-10 -2.4765044e-10 5.4994955e-10 1.9602983e-09 -515.88881 0 49907 -515.88881 -515.88881 1.9581249e-09 1.5335291e-09 1.8914524e-09 2.4493932e-09 -515.88881 0 Loop time of 1.05388 on 1 procs for 822 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.888710476 -515.888813621 -515.888813621 Force two-norm initial, final = 0.513708 4.61329e-12 Force max component initial, final = 0.38774 1.93382e-12 Final line search alpha, max atom move = 1 1.93382e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92987 | 0.92987 | 0.92987 | 0.0 | 88.23 Neigh | 0.0028536 | 0.0028536 | 0.0028536 | 0.0 | 0.27 Comm | 0.028527 | 0.028527 | 0.028527 | 0.0 | 2.71 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.09 Other | | 0.09149 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49907 -515.84966 -515.84966 27.318223 269.56021 -487.07463 299.46909 -515.84966 0 50000 -515.85029 -515.85029 -10.658632 -0.94746779 -9.3848845 -21.643544 -515.85029 0 50100 -515.85029 -515.85029 -0.48971861 -0.465334 0.46941467 -1.4732365 -515.85029 0 50200 -515.85029 -515.85029 0.51340234 0.64034401 0.2124442 0.6874188 -515.85029 0 50300 -515.85029 -515.85029 0.099328884 1.1182727 -0.69902314 -0.12126292 -515.85029 0 50400 -515.85029 -515.85029 0.0049268893 -0.0041734853 -0.0020069622 0.020961115 -515.85029 0 50500 -515.85029 -515.85029 0.0089495755 0.0072802382 0.011508899 0.0080595889 -515.85029 0 50527 -515.85029 -515.85029 -0.021208804 0.029331453 -0.04473921 -0.048218656 -515.85029 0 Loop time of 0.819571 on 1 procs for 620 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.849658564 -515.850292083 -515.850292083 Force two-norm initial, final = 0.511594 5.80282e-05 Force max component initial, final = 0.384554 3.80656e-05 Final line search alpha, max atom move = 1 3.80656e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69881 | 0.69881 | 0.69881 | 0.0 | 85.27 Neigh | 0.0301 | 0.0301 | 0.0301 | 0.0 | 3.67 Comm | 0.022705 | 0.022705 | 0.022705 | 0.0 | 2.77 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.09 Other | | 0.0671 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50527 -515.77648 -515.77648 142.84677 150.49568 -456.72575 734.77038 -515.77648 0 50600 -515.77891 -515.77891 -3.2236205 1.5583284 -8.6828039 -2.5463861 -515.77891 0 50700 -515.77894 -515.77894 0.11962037 4.183428 -4.2050752 0.38050836 -515.77894 0 50800 -515.77894 -515.77894 -0.066884979 0.45124908 -0.21389192 -0.4380121 -515.77894 0 50900 -515.77894 -515.77894 -0.016358267 0.10028186 -0.11197289 -0.037383779 -515.77894 0 51000 -515.77894 -515.77894 -8.5672574e-06 4.1089457e-05 -3.18812e-05 -3.4910029e-05 -515.77894 0 51100 -515.77894 -515.77894 -3.191211e-07 -2.0299154e-05 -7.8633972e-06 2.7205188e-05 -515.77894 0 51200 -515.77894 -515.77894 2.3004947e-06 3.0358378e-06 3.20732e-06 6.5832644e-07 -515.77894 0 51300 -515.77894 -515.77894 1.4097055e-09 -9.7376541e-09 6.290719e-10 1.3337699e-08 -515.77894 0 51319 -515.77894 -515.77894 -8.4261709e-09 5.2639814e-08 1.5692213e-08 -9.361054e-08 -515.77894 0 Loop time of 1.15224 on 1 procs for 792 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.776477681 -515.778938643 -515.778938643 Force two-norm initial, final = 0.727247 8.65218e-11 Force max component initial, final = 0.580147 7.38986e-11 Final line search alpha, max atom move = 1 7.38986e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98362 | 0.98362 | 0.98362 | 0.0 | 85.37 Neigh | 0.036393 | 0.036393 | 0.036393 | 0.0 | 3.16 Comm | 0.032173 | 0.032173 | 0.032173 | 0.0 | 2.79 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.08 Other | | 0.0989 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51319 -515.67636 -515.67636 228.88935 -89.032817 -398.30053 1174.0014 -515.67636 0 51400 -515.68146 -515.68146 -25.321618 -16.625772 -43.376332 -15.962748 -515.68146 0 51500 -515.68151 -515.68151 -4.030287 -5.9730294 -2.5775607 -3.5402711 -515.68151 0 51600 -515.68151 -515.68151 -0.11767197 -0.90067271 -0.01829626 0.56595305 -515.68151 0 51700 -515.68151 -515.68151 0.12378237 -0.76310513 0.52892235 0.60552989 -515.68151 0 51800 -515.68151 -515.68151 -0.026555104 -0.10322458 -0.45094564 0.47450491 -515.68151 0 51900 -515.68151 -515.68151 -0.097099097 -0.10264829 -0.083231888 -0.10541711 -515.68151 0 52000 -515.68151 -515.68151 -0.03654554 -0.032725161 -0.039989743 -0.036921717 -515.68151 0 52100 -515.68151 -515.68151 -0.00060463525 0.0014203795 -0.0019317633 -0.001302522 -515.68151 0 52200 -515.68151 -515.68151 -3.311925e-05 -2.9622647e-05 -3.7099375e-05 -3.2635729e-05 -515.68151 0 52267 -515.68151 -515.68151 3.2806663e-05 3.9208923e-05 3.1042716e-05 2.8168349e-05 -515.68151 0 Loop time of 1.31171 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.676361337 -515.681514894 -515.681514894 Force two-norm initial, final = 1.03182 4.60284e-08 Force max component initial, final = 0.927118 3.09749e-08 Final line search alpha, max atom move = 1 3.09749e-08 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1092 | 1.1092 | 1.1092 | 0.0 | 84.56 Neigh | 0.055483 | 0.055483 | 0.055483 | 0.0 | 4.23 Comm | 0.036967 | 0.036967 | 0.036967 | 0.0 | 2.82 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.08 Other | | 0.1087 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52267 -515.55958 -515.55958 368.71048 -74.924676 -283.31327 1464.3694 -515.55958 0 52300 -515.56694 -515.56694 -59.402918 -34.954697 -37.332351 -105.92171 -515.56694 0 52400 -515.56742 -515.56742 -8.0624275 -10.173245 -14.550193 0.53615548 -515.56742 0 52500 -515.56743 -515.56743 -0.89803702 -2.9379617 0.39581677 -0.15196618 -515.56743 0 52600 -515.56743 -515.56743 0.84290142 0.0059515934 1.5940975 0.92865514 -515.56743 0 52700 -515.56743 -515.56743 0.086512875 0.12895629 -0.19736212 0.32794446 -515.56743 0 52800 -515.56743 -515.56743 -0.090826204 -0.12573686 -0.11598107 -0.030760688 -515.56743 0 52900 -515.56743 -515.56743 0.039021192 -0.00023728425 -0.004709871 0.12201073 -515.56743 0 53000 -515.56743 -515.56743 -0.00011014281 -0.034477489 0.036005455 -0.0018583946 -515.56743 0 53100 -515.56743 -515.56743 -0.00010102562 0.0005491448 -6.459926e-07 -0.00085157566 -515.56743 0 53200 -515.56743 -515.56743 -1.7260227e-07 1.6806883e-06 2.8525061e-06 -5.0510012e-06 -515.56743 0 53300 -515.56743 -515.56743 -2.8676148e-09 -2.1708134e-08 2.8018866e-08 -1.4913577e-08 -515.56743 0 53336 -515.56743 -515.56743 2.728667e-08 4.2297384e-08 2.436828e-08 1.5194346e-08 -515.56743 0 Loop time of 1.44309 on 1 procs for 1069 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.559581752 -515.567433018 -515.567433018 Force two-norm initial, final = 1.24626 4.69769e-11 Force max component initial, final = 1.15672 3.34275e-11 Final line search alpha, max atom move = 1 3.34275e-11 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.229 | 1.229 | 1.229 | 0.0 | 85.17 Neigh | 0.052245 | 0.052245 | 0.052245 | 0.0 | 3.62 Comm | 0.040468 | 0.040468 | 0.040468 | 0.0 | 2.80 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.02 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.09 Other | | 0.1199 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53336 -515.43678 -515.43678 478.70975 -22.655804 -183.47263 1642.2577 -515.43678 0 53400 -515.44659 -515.44659 12.273811 15.534966 11.57033 9.7161359 -515.44659 0 53500 -515.44683 -515.44683 -2.4571867 -0.35655704 -2.9466082 -4.0683949 -515.44683 0 53600 -515.44683 -515.44683 0.089429567 -0.46503796 1.1762134 -0.44288672 -515.44683 0 53700 -515.44683 -515.44683 -1.1224513 -1.857779 -0.54444931 -0.96512552 -515.44683 0 53800 -515.44683 -515.44683 0.095230711 1.0261738 -0.5171452 -0.22333647 -515.44683 0 53900 -515.44683 -515.44683 0.43354642 0.73899148 0.17428925 0.38735854 -515.44683 0 54000 -515.44683 -515.44683 -0.11534808 -0.076213585 -0.14885809 -0.12097257 -515.44683 0 54100 -515.44683 -515.44683 -0.0028489623 -0.069247704 0.087189706 -0.02648889 -515.44683 0 54200 -515.44683 -515.44683 -0.0028857182 -0.001965863 -0.003557905 -0.0031333866 -515.44683 0 54300 -515.44683 -515.44683 0.00023918844 0.00022077516 0.00025394041 0.00024284977 -515.44683 0 54400 -515.44683 -515.44683 -1.4189001e-06 2.3699975e-05 5.1106193e-05 -7.9062867e-05 -515.44683 0 54500 -515.44683 -515.44683 -9.5009389e-09 -7.7748829e-09 -2.8433783e-08 7.7058487e-09 -515.44683 0 54579 -515.44683 -515.44683 -2.5776904e-09 1.2829536e-08 -1.3924792e-08 -6.6378154e-09 -515.44683 0 Loop time of 1.64783 on 1 procs for 1243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.436775335 -515.446828524 -515.446828524 Force two-norm initial, final = 1.38345 1.59587e-11 Force max component initial, final = 1.2977 1.10088e-11 Final line search alpha, max atom move = 1 1.10088e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4237 | 1.4237 | 1.4237 | 0.0 | 86.40 Neigh | 0.038061 | 0.038061 | 0.038061 | 0.0 | 2.31 Comm | 0.045393 | 0.045393 | 0.045393 | 0.0 | 2.75 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.02 Modify | 0.0013719 | 0.0013719 | 0.0013719 | 0.0 | 0.08 Other | | 0.139 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54579 -515.31699 -515.31699 495.59851 -116.40215 -150.6139 1753.8116 -515.31699 0 54600 -515.32646 -515.32646 73.094053 99.23579 18.751336 101.29503 -515.32646 0 54700 -515.32795 -515.32795 -5.0637463 -3.3444356 -6.5984456 -5.2483576 -515.32795 0 54800 -515.32796 -515.32796 0.26658564 3.4356013 2.59094 -5.2267844 -515.32796 0 54900 -515.32796 -515.32796 0.13227374 0.10903203 0.038325749 0.24946345 -515.32796 0 55000 -515.32796 -515.32796 -0.061581734 -0.097347938 -0.040001069 -0.047396193 -515.32796 0 55053 -515.32796 -515.32796 0.00010974378 -0.00068781317 0.00077632035 0.00024072417 -515.32796 0 Loop time of 0.648013 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.316992443 -515.327956882 -515.327956882 Force two-norm initial, final = 1.47289 5.01519e-06 Force max component initial, final = 1.38648 1.30185e-06 Final line search alpha, max atom move = 1 1.30185e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53781 | 0.53781 | 0.53781 | 0.0 | 82.99 Neigh | 0.037998 | 0.037998 | 0.037998 | 0.0 | 5.86 Comm | 0.019063 | 0.019063 | 0.019063 | 0.0 | 2.94 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.08 Other | | 0.0525 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55053 -515.20584 -515.20584 475.41998 -180.72268 -121.79015 1728.7728 -515.20584 0 55100 -515.21619 -515.21619 -21.116244 -39.870249 -27.370542 3.8920586 -515.21619 0 55200 -515.21649 -515.21649 -7.460755 -9.7126757 -2.7117146 -9.9578746 -515.21649 0 55300 -515.21649 -515.21649 -3.4102194 -1.8701296 -4.5103469 -3.8501817 -515.21649 0 55400 -515.2165 -515.2165 -2.2120789 -1.9853417 -1.8963386 -2.7545563 -515.2165 0 55500 -515.2165 -515.2165 0.9990659 0.27180125 2.2851276 0.44026882 -515.2165 0 55600 -515.2165 -515.2165 0.099418595 0.12253202 -0.10160943 0.2773332 -515.2165 0 55700 -515.2165 -515.2165 -0.31289498 -0.12433074 -0.34396777 -0.47038641 -515.2165 0 55800 -515.2165 -515.2165 0.045218326 -0.14100204 0.030036542 0.24662047 -515.2165 0 55900 -515.2165 -515.2165 -0.03264959 0.00093152497 -0.053671332 -0.045208963 -515.2165 0 56000 -515.2165 -515.2165 -0.0040944747 -0.0055555854 -0.013621247 0.0068934078 -515.2165 0 56100 -515.2165 -515.2165 -0.00090373888 -0.0051781849 0.011024825 -0.0085578571 -515.2165 0 56200 -515.2165 -515.2165 5.4450108e-05 5.8650975e-05 5.6095726e-05 4.8603623e-05 -515.2165 0 56300 -515.2165 -515.2165 -1.0130535e-07 3.9902978e-09 -1.6942258e-07 -1.3848376e-07 -515.2165 0 56396 -515.2165 -515.2165 -2.5124274e-09 -7.312949e-09 3.3434071e-09 -3.5677403e-09 -515.2165 0 Loop time of 1.75653 on 1 procs for 1343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.205835479 -515.216496064 -515.216496064 Force two-norm initial, final = 1.45393 7.44018e-12 Force max component initial, final = 1.36734 5.78774e-12 Final line search alpha, max atom move = 1 5.78774e-12 Iterations, force evaluations = 1343 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5102 | 1.5102 | 1.5102 | 0.0 | 85.97 Neigh | 0.048715 | 0.048715 | 0.048715 | 0.0 | 2.77 Comm | 0.048843 | 0.048843 | 0.048843 | 0.0 | 2.78 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.02 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.08 Other | | 0.1471 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56396 -515.10793 -515.10793 526.06225 -59.014282 -74.832396 1712.0334 -515.10793 0 56400 -515.11126 -515.11126 -1496.9051 -2412.9511 -2601.3567 523.59235 -515.11126 0 56500 -515.11694 -515.11694 -2.1017221 12.161439 -28.603141 10.136535 -515.11694 0 56600 -515.11696 -515.11696 -1.2372914 -0.63554939 -1.4469493 -1.6293756 -515.11696 0 56700 -515.11697 -515.11697 -0.096762075 -0.80407912 1.3787875 -0.86499464 -515.11697 0 56800 -515.11697 -515.11697 -0.29531711 -0.421986 -0.31054045 -0.15342487 -515.11697 0 56900 -515.11697 -515.11697 -0.18088347 -0.11749745 -0.21837698 -0.20677598 -515.11697 0 57000 -515.11697 -515.11697 0.13639579 0.18600299 0.25928748 -0.036103095 -515.11697 0 57100 -515.11697 -515.11697 0.00132574 0.0088505187 0.00044010113 -0.0053133997 -515.11697 0 57152 -515.11697 -515.11697 0.00013505167 -4.6420483e-05 0.00030162542 0.00014995007 -515.11697 0 Loop time of 1.07429 on 1 procs for 756 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.107934149 -515.116966909 -515.116966909 Force two-norm initial, final = 1.42668 2.78843e-07 Force max component initial, final = 1.35474 2.38775e-07 Final line search alpha, max atom move = 1 2.38775e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90591 | 0.90591 | 0.90591 | 0.0 | 84.33 Neigh | 0.045861 | 0.045861 | 0.045861 | 0.0 | 4.27 Comm | 0.030694 | 0.030694 | 0.030694 | 0.0 | 2.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.09 Other | | 0.09072 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57152 -515.02453 -515.02453 435.69181 -110.97229 -93.501862 1511.5496 -515.02453 0 57200 -515.03107 -515.03107 -12.214209 -24.090716 -8.7334201 -3.8184913 -515.03107 0 57300 -515.03135 -515.03135 3.7949131 3.9822386 1.5596299 5.8428707 -515.03135 0 57400 -515.03135 -515.03135 0.73365375 0.86785676 0.021990113 1.3111144 -515.03135 0 57500 -515.03135 -515.03135 0.4817504 -0.78030106 2.8347181 -0.60916588 -515.03135 0 57600 -515.03135 -515.03135 0.0026786618 -0.0036768307 0.017836377 -0.0061235607 -515.03135 0 57700 -515.03135 -515.03135 8.6268225e-05 -0.00025999226 0.00080787637 -0.00028907943 -515.03135 0 57800 -515.03135 -515.03135 1.8256668e-05 9.7777351e-06 4.207341e-05 2.9188579e-06 -515.03135 0 57900 -515.03135 -515.03135 5.714607e-06 7.1017725e-06 5.4934855e-06 4.548563e-06 -515.03135 0 58000 -515.03135 -515.03135 1.3835016e-09 1.804729e-09 -2.8576891e-10 2.6315449e-09 -515.03135 0 58066 -515.03135 -515.03135 -1.517416e-09 4.0460854e-10 5.6191639e-10 -5.518773e-09 -515.03135 0 Loop time of 1.2279 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.024528576 -515.031353424 -515.031353424 Force two-norm initial, final = 1.26597 4.80198e-12 Force max component initial, final = 1.19659 4.36848e-12 Final line search alpha, max atom move = 1 4.36848e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.045 | 1.045 | 1.045 | 0.0 | 85.11 Neigh | 0.043211 | 0.043211 | 0.043211 | 0.0 | 3.52 Comm | 0.034687 | 0.034687 | 0.034687 | 0.0 | 2.82 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.08 Other | | 0.1037 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58066 -514.95161 -514.95161 239.95073 -389.03769 -138.25955 1247.1494 -514.95161 0 58100 -514.95625 -514.95625 27.62013 114.76559 15.399602 -47.304804 -514.95625 0 58200 -514.9565 -514.9565 -2.9723188 -5.2432225 -7.9183328 4.244599 -514.9565 0 58300 -514.9565 -514.9565 -0.056404204 0.22638598 0.029990938 -0.42558953 -514.9565 0 58400 -514.9565 -514.9565 -0.0064897239 -0.015977127 -0.0093275997 0.0058355549 -514.9565 0 58500 -514.9565 -514.9565 0.00034831386 0.00040004795 0.00026967515 0.00037521849 -514.9565 0 58600 -514.9565 -514.9565 -2.4397704e-07 1.9493656e-06 1.4975844e-06 -4.1788811e-06 -514.9565 0 58673 -514.9565 -514.9565 7.5995601e-08 7.5460535e-08 7.6950008e-08 7.557626e-08 -514.9565 0 Loop time of 0.819014 on 1 procs for 607 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.951609341 -514.95650474 -514.95650474 Force two-norm initial, final = 1.09366 1.06004e-10 Force max component initial, final = 0.987578 6.09458e-11 Final line search alpha, max atom move = 1 6.09458e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67442 | 0.67442 | 0.67442 | 0.0 | 82.34 Neigh | 0.052514 | 0.052514 | 0.052514 | 0.0 | 6.41 Comm | 0.024198 | 0.024198 | 0.024198 | 0.0 | 2.95 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.08 Other | | 0.06707 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58673 -514.88853 -514.88853 208.66957 -312.16411 -126.80025 1064.9731 -514.88853 0 58700 -514.89187 -514.89187 3.9476995 107.26123 -73.218314 -22.19982 -514.89187 0 58800 -514.8921 -514.8921 2.0142411 1.2491763 2.0805265 2.7130204 -514.8921 0 58900 -514.89211 -514.89211 -0.34028391 -0.02493747 -0.84619979 -0.14971448 -514.89211 0 59000 -514.89211 -514.89211 0.019123037 0.038814967 0.013941734 0.0046124109 -514.89211 0 59100 -514.89211 -514.89211 -2.4609665e-06 -2.8150897e-05 -6.1992321e-06 2.696723e-05 -514.89211 0 59200 -514.89211 -514.89211 2.2120388e-08 9.8591239e-08 -2.4869415e-08 -7.3606609e-09 -514.89211 0 59300 -514.89211 -514.89211 -7.2420952e-09 -1.3499321e-08 3.9357387e-09 -1.2162704e-08 -514.89211 0 59347 -514.89211 -514.89211 -2.0776772e-09 -7.5464059e-09 -1.2734648e-09 2.586839e-09 -514.89211 0 Loop time of 0.895678 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.888528306 -514.89210841 -514.89210841 Force two-norm initial, final = 0.930551 9.14095e-12 Force max component initial, final = 0.843482 5.97867e-12 Final line search alpha, max atom move = 1 5.97867e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74419 | 0.74419 | 0.74419 | 0.0 | 83.09 Neigh | 0.049571 | 0.049571 | 0.049571 | 0.0 | 5.53 Comm | 0.026345 | 0.026345 | 0.026345 | 0.0 | 2.94 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.08 Other | | 0.07463 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59347 -514.83711 -514.83711 179.46833 -240.32871 -101.55404 880.28776 -514.83711 0 59400 -514.83946 -514.83946 5.9968773 6.6452108 6.4122138 4.9332072 -514.83946 0 59500 -514.83951 -514.83951 0.22330936 0.43281521 -3.1772579 3.4143708 -514.83951 0 59600 -514.83951 -514.83951 0.49258502 -0.35956113 0.82733451 1.0099817 -514.83951 0 59684 -514.83951 -514.83951 0.017510888 0.054335409 0.021805075 -0.023607821 -514.83951 0 Loop time of 0.475281 on 1 procs for 337 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.837107843 -514.839513219 -514.839513219 Force two-norm initial, final = 0.764576 7.71957e-05 Force max component initial, final = 0.69733 4.30526e-05 Final line search alpha, max atom move = 1 4.30526e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38462 | 0.38462 | 0.38462 | 0.0 | 80.92 Neigh | 0.037488 | 0.037488 | 0.037488 | 0.0 | 7.89 Comm | 0.014332 | 0.014332 | 0.014332 | 0.0 | 3.02 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.08 Other | | 0.03838 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59684 -514.79793 -514.79793 140.47458 -170.16279 -83.766551 675.35306 -514.79793 0 59700 -514.79918 -514.79918 13.894277 44.467434 -6.0623528 3.2777495 -514.79918 0 59800 -514.79934 -514.79934 1.6166529 -0.019714025 3.0797534 1.7899195 -514.79934 0 59900 -514.79934 -514.79934 -0.81105321 0.71481284 -3.2625183 0.11454587 -514.79934 0 60000 -514.79934 -514.79934 0.58408118 2.2148115 0.088961511 -0.55152948 -514.79934 0 60100 -514.79934 -514.79934 -0.087020698 -0.029516476 -0.072006367 -0.15953925 -514.79934 0 60175 -514.79934 -514.79934 0.0012369279 -0.0052978819 -0.0012796046 0.01028827 -514.79934 0 Loop time of 0.649403 on 1 procs for 491 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.797928726 -514.799338798 -514.799338798 Force two-norm initial, final = 0.584191 9.28491e-06 Force max component initial, final = 0.53507 8.15068e-06 Final line search alpha, max atom move = 1 8.15068e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5372 | 0.5372 | 0.5372 | 0.0 | 82.72 Neigh | 0.038931 | 0.038931 | 0.038931 | 0.0 | 5.99 Comm | 0.019121 | 0.019121 | 0.019121 | 0.0 | 2.94 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.09 Other | | 0.05343 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60175 -514.77123 -514.77123 97.250204 -100.84619 -69.087891 461.68469 -514.77123 0 60200 -514.77185 -514.77185 -3.4595965 -8.6258302 0.56691544 -2.3198747 -514.77185 0 60300 -514.77189 -514.77189 1.1241612 0.39078153 1.3636002 1.6181018 -514.77189 0 60400 -514.77189 -514.77189 0.97211186 0.78134108 0.29914193 1.8358526 -514.77189 0 60500 -514.77189 -514.77189 0.76532404 0.94036446 1.1589372 0.19667051 -514.77189 0 60600 -514.77189 -514.77189 0.10404332 0.18187259 0.21216391 -0.081906537 -514.77189 0 60700 -514.77189 -514.77189 -7.7769558e-05 -0.015201353 -0.0046910864 0.019659131 -514.77189 0 60800 -514.77189 -514.77189 -0.0013789614 0.000800833 -0.002062648 -0.0028750693 -514.77189 0 60900 -514.77189 -514.77189 -5.6619174e-07 2.0843578e-05 2.0951865e-05 -4.3494019e-05 -514.77189 0 60922 -514.77189 -514.77189 -3.170533e-07 -3.1866788e-07 -3.0240262e-07 -3.300894e-07 -514.77189 0 Loop time of 1.00416 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.771231668 -514.77189492 -514.77189492 Force two-norm initial, final = 0.39794 3.05462e-09 Force max component initial, final = 0.365828 1.08002e-09 Final line search alpha, max atom move = 1 1.08002e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86016 | 0.86016 | 0.86016 | 0.0 | 85.66 Neigh | 0.026477 | 0.026477 | 0.026477 | 0.0 | 2.64 Comm | 0.028649 | 0.028649 | 0.028649 | 0.0 | 2.85 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.09 Other | | 0.08783 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60922 -514.75712 -514.75712 51.847799 -32.563094 -56.368666 244.47516 -514.75712 0 61000 -514.75732 -514.75732 -0.2361989 5.6707097 -1.692244 -4.6870624 -514.75732 0 61100 -514.75732 -514.75732 -0.90273653 -1.4921774 -0.82759408 -0.38843814 -514.75732 0 61200 -514.75732 -514.75732 0.11691474 0.37125761 -0.37480004 0.35428663 -514.75732 0 61300 -514.75732 -514.75732 -0.043624088 -0.053222574 -0.050723187 -0.026926503 -514.75732 0 61347 -514.75732 -514.75732 -0.0041421231 -0.0086835254 -0.01180588 0.0080630363 -514.75732 0 Loop time of 0.539045 on 1 procs for 425 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.757124206 -514.75731822 -514.75731822 Force two-norm initial, final = 0.211182 1.33598e-05 Force max component initial, final = 0.193733 9.35606e-06 Final line search alpha, max atom move = 1 9.35606e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46086 | 0.46086 | 0.46086 | 0.0 | 85.50 Neigh | 0.016201 | 0.016201 | 0.016201 | 0.0 | 3.01 Comm | 0.015279 | 0.015279 | 0.015279 | 0.0 | 2.83 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.08 Other | | 0.04619 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61347 -514.75564 -514.75564 6.0012433 34.785313 -44.727338 27.945755 -514.75564 0 61400 -514.75565 -514.75565 0.72428497 -3.0207566 3.4158484 1.7777631 -514.75565 0 61500 -514.75565 -514.75565 0.092970854 0.11563076 -0.39289668 0.55617849 -514.75565 0 61600 -514.75565 -514.75565 -0.066469483 -0.20587608 0.18419973 -0.17773209 -514.75565 0 61700 -514.75565 -514.75565 -0.0087098571 -0.019746908 0.12499809 -0.13138076 -514.75565 0 61752 -514.75565 -514.75565 0.003216854 -0.019940332 0.028892556 0.00069833794 -514.75565 0 Loop time of 0.529696 on 1 procs for 405 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.755640696 -514.755653665 -514.755653665 Force two-norm initial, final = 0.0529102 2.79584e-05 Force max component initial, final = 0.0354454 2.28973e-05 Final line search alpha, max atom move = 1 2.28973e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46591 | 0.46591 | 0.46591 | 0.0 | 87.96 Neigh | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.22 Comm | 0.014561 | 0.014561 | 0.014561 | 0.0 | 2.75 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.09 Other | | 0.04746 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61752 -514.76678 -514.76678 -38.660112 101.70467 -33.273461 -184.41155 -514.76678 0 61800 -514.76689 -514.76689 3.246307 2.1053243 4.575284 3.0583127 -514.76689 0 61900 -514.76689 -514.76689 0.11897738 0.37193662 1.3066847 -1.3216891 -514.76689 0 62000 -514.76689 -514.76689 -0.053018059 -0.066219506 -0.072751963 -0.020082708 -514.76689 0 62100 -514.76689 -514.76689 0.015284183 -0.0027436374 0.0079455486 0.040650637 -514.76689 0 62200 -514.76689 -514.76689 7.4169647e-05 -9.6625138e-05 -3.4810085e-05 0.00035394416 -514.76689 0 62300 -514.76689 -514.76689 1.699734e-08 1.399816e-08 1.6469654e-08 2.0524205e-08 -514.76689 0 62372 -514.76689 -514.76689 5.9846864e-09 8.4400197e-09 2.7576155e-09 6.7564241e-09 -514.76689 0 Loop time of 0.783632 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.766775471 -514.766894779 -514.766894779 Force two-norm initial, final = 0.176534 1.35239e-11 Force max component initial, final = 0.146143 6.68805e-12 Final line search alpha, max atom move = 1 6.68805e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68153 | 0.68153 | 0.68153 | 0.0 | 86.97 Neigh | 0.010503 | 0.010503 | 0.010503 | 0.0 | 1.34 Comm | 0.02197 | 0.02197 | 0.02197 | 0.0 | 2.80 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.10 Other | | 0.06874 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62372 -514.79048 -514.79048 -80.589687 168.82976 -21.331056 -389.26777 -514.79048 0 62400 -514.79096 -514.79096 -4.7771173 -6.316175 -6.1736755 -1.8415015 -514.79096 0 62500 -514.79099 -514.79099 0.56131539 -0.28253676 1.4535443 0.51293864 -514.79099 0 62600 -514.79099 -514.79099 0.36363264 0.14718629 1.0423793 -0.098667666 -514.79099 0 62700 -514.79099 -514.79099 0.1894709 0.32547837 0.049066322 0.193868 -514.79099 0 62800 -514.79099 -514.79099 -0.0045977885 -0.0051027096 -0.0086561683 -3.4487639e-05 -514.79099 0 62900 -514.79099 -514.79099 0.0009727107 0.0015987952 0.0020743925 -0.00075505562 -514.79099 0 63000 -514.79099 -514.79099 -2.8205603e-05 -5.4118257e-05 -2.1191809e-05 -9.3067435e-06 -514.79099 0 63100 -514.79099 -514.79099 -2.1098526e-07 1.1681492e-07 -7.2723143e-07 -2.2539285e-08 -514.79099 0 63200 -514.79099 -514.79099 -1.2483043e-08 -2.8867744e-08 5.0403445e-09 -1.362173e-08 -514.79099 0 63300 -514.79099 -514.79099 3.4508505e-09 7.3241261e-10 5.5877253e-09 4.0324135e-09 -514.79099 0 63315 -514.79099 -514.79099 9.8746043e-10 1.400156e-09 -1.5828673e-09 3.1450926e-09 -514.79099 0 Loop time of 1.20708 on 1 procs for 943 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.790484183 -514.790987147 -514.790987147 Force two-norm initial, final = 0.35254 3.31523e-12 Force max component initial, final = 0.308477 2.49244e-12 Final line search alpha, max atom move = 1 2.49244e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0447 | 1.0447 | 1.0447 | 0.0 | 86.55 Neigh | 0.020749 | 0.020749 | 0.020749 | 0.0 | 1.72 Comm | 0.034085 | 0.034085 | 0.034085 | 0.0 | 2.82 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.09 Other | | 0.1063 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63315 -514.82665 -514.82665 -118.16881 236.61909 -7.9642864 -583.16123 -514.82665 0 63400 -514.82779 -514.82779 3.9837739 1.3881291 5.329198 5.2339944 -514.82779 0 63500 -514.8278 -514.8278 -0.71785934 2.4475363 -1.9687051 -2.6324093 -514.8278 0 63600 -514.8278 -514.8278 -0.060445639 0.5196359 -0.15040197 -0.55057085 -514.8278 0 63700 -514.8278 -514.8278 -0.045608956 -0.0080298463 -0.12153128 -0.0072657436 -514.8278 0 63800 -514.8278 -514.8278 -0.0014774025 0.0054721827 -0.0072123976 -0.0026919926 -514.8278 0 63900 -514.8278 -514.8278 -7.5398366e-05 0.00018288501 -0.00034355239 -6.5527718e-05 -514.8278 0 64000 -514.8278 -514.8278 -4.7598217e-06 -7.8177089e-07 -6.4504112e-06 -7.0472829e-06 -514.8278 0 64100 -514.8278 -514.8278 -6.1785196e-08 -4.5909952e-08 -7.8665459e-08 -6.0780177e-08 -514.8278 0 64194 -514.8278 -514.8278 3.0450117e-09 6.2101496e-09 -4.2821771e-09 7.2070628e-09 -514.8278 0 Loop time of 1.2051 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.826652076 -514.827796 -514.827796 Force two-norm initial, final = 0.522816 8.43379e-12 Force max component initial, final = 0.462096 5.7112e-12 Final line search alpha, max atom move = 1 5.7112e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0304 | 1.0304 | 1.0304 | 0.0 | 85.50 Neigh | 0.030221 | 0.030221 | 0.030221 | 0.0 | 2.51 Comm | 0.034962 | 0.034962 | 0.034962 | 0.0 | 2.90 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.09 Other | | 0.1082 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64194 -514.87502 -514.87502 -146.47218 310.07533 8.0589408 -757.5508 -514.87502 0 64200 -514.87652 -514.87652 -109.35415 2.5417081 -258.37915 -72.225015 -514.87652 0 64300 -514.877 -514.877 -3.0498359 -9.1600577 9.5702542 -9.5597042 -514.877 0 64400 -514.87701 -514.87701 -0.026142915 -0.084204532 -0.0098590648 0.015634851 -514.87701 0 64500 -514.87701 -514.87701 -0.015483178 0.19834966 0.041761437 -0.28656063 -514.87701 0 64600 -514.87701 -514.87701 -0.00042054049 -0.0008151445 -0.00079364045 0.00034716347 -514.87701 0 64700 -514.87701 -514.87701 1.2836952e-06 2.7872003e-06 4.2687461e-06 -3.2048609e-06 -514.87701 0 64800 -514.87701 -514.87701 7.9009638e-09 5.8144662e-08 4.1922985e-08 -7.6364755e-08 -514.87701 0 64900 -514.87701 -514.87701 -2.2722913e-10 -6.0791512e-11 6.1209314e-10 -1.232989e-09 -514.87701 0 64907 -514.87701 -514.87701 3.2203735e-09 2.3156087e-09 -2.0595451e-09 9.405057e-09 -514.87701 0 Loop time of 0.958396 on 1 procs for 713 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.875019933 -514.877006914 -514.877006914 Force two-norm initial, final = 0.680605 7.94977e-12 Force max component initial, final = 0.600217 7.45238e-12 Final line search alpha, max atom move = 1 7.45238e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80353 | 0.80353 | 0.80353 | 0.0 | 83.84 Neigh | 0.043513 | 0.043513 | 0.043513 | 0.0 | 4.54 Comm | 0.028144 | 0.028144 | 0.028144 | 0.0 | 2.94 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.08 Other | | 0.08225 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64907 -514.93489 -514.93489 -210.422 307.10163 21.965883 -960.3335 -514.93489 0 65000 -514.93805 -514.93805 -3.0966666 7.9265867 -2.3600099 -14.856577 -514.93805 0 65100 -514.93806 -514.93806 -0.14316512 -0.001492336 -0.24403904 -0.18396399 -514.93806 0 65200 -514.93806 -514.93806 0.10188097 0.1308872 0.098844214 0.075911484 -514.93806 0 65300 -514.93806 -514.93806 0.018658509 0.045586602 0.0075687273 0.002820198 -514.93806 0 65400 -514.93806 -514.93806 -3.3118637e-05 0.00018358237 -0.00035209956 6.9161273e-05 -514.93806 0 65500 -514.93806 -514.93806 1.9875841e-07 2.0240185e-07 1.6326907e-07 2.306043e-07 -514.93806 0 65600 -514.93806 -514.93806 2.7516292e-09 4.6193863e-09 -2.4154384e-09 6.0509398e-09 -514.93806 0 65670 -514.93806 -514.93806 -1.5452854e-09 6.1011908e-09 -5.5321919e-09 -5.2048552e-09 -514.93806 0 Loop time of 1.0039 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.934886489 -514.938058599 -514.938058599 Force two-norm initial, final = 0.838958 8.08384e-12 Force max component initial, final = 0.760782 4.83187e-12 Final line search alpha, max atom move = 1 4.83187e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8522 | 0.8522 | 0.8522 | 0.0 | 84.89 Neigh | 0.035373 | 0.035373 | 0.035373 | 0.0 | 3.52 Comm | 0.029091 | 0.029091 | 0.029091 | 0.0 | 2.90 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.08 Other | | 0.08625 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65670 -515.00849 -515.00849 -336.32072 221.49667 32.869919 -1263.3288 -515.00849 0 65700 -515.01333 -515.01333 -1.0968994 1.2628913 -22.157674 17.604085 -515.01333 0 65800 -515.0137 -515.0137 10.421826 6.2469517 17.441191 7.5773343 -515.0137 0 65900 -515.01372 -515.01372 -5.4889653 -4.9000543 0.75739292 -12.324234 -515.01372 0 66000 -515.01372 -515.01372 -1.082844 0.099281524 -0.60384644 -2.7439672 -515.01372 0 66100 -515.01372 -515.01372 0.10043296 0.22596137 0.16075362 -0.085416099 -515.01372 0 66200 -515.01372 -515.01372 -0.00017211212 0.00029707986 0.00010145278 -0.00091486899 -515.01372 0 66300 -515.01372 -515.01372 -3.5497776e-06 -2.2490695e-05 6.1577041e-06 5.6836578e-06 -515.01372 0 66400 -515.01372 -515.01372 2.4913258e-08 -1.7687702e-07 1.6920604e-07 8.2410757e-08 -515.01372 0 66500 -515.01372 -515.01372 -3.1898172e-09 -1.0213465e-08 -6.8785703e-09 7.5225838e-09 -515.01372 0 66524 -515.01372 -515.01372 1.6793197e-09 4.8690435e-09 -1.3546905e-09 1.5236062e-09 -515.01372 0 Loop time of 1.11159 on 1 procs for 854 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.008494781 -515.013719938 -515.013719938 Force two-norm initial, final = 1.06189 5.65728e-12 Force max component initial, final = 1.00062 3.85492e-12 Final line search alpha, max atom move = 1 3.85492e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93719 | 0.93719 | 0.93719 | 0.0 | 84.31 Neigh | 0.047536 | 0.047536 | 0.047536 | 0.0 | 4.28 Comm | 0.032331 | 0.032331 | 0.032331 | 0.0 | 2.91 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.08 Other | | 0.09341 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66524 -515.10024 -515.10024 -492.1422 47.430372 48.397753 -1572.2547 -515.10024 0 66600 -515.10787 -515.10787 129.03501 45.954379 192.60206 148.5486 -515.10787 0 66700 -515.10799 -515.10799 -1.8723713 3.8591106 -6.2913258 -3.1848988 -515.10799 0 66800 -515.10799 -515.10799 0.88314598 1.3676541 0.81358178 0.46820204 -515.10799 0 66900 -515.10799 -515.10799 -3.1659338e-05 0.00017510028 2.4957466e-05 -0.00029503576 -515.10799 0 67000 -515.10799 -515.10799 3.3531848e-08 -2.0909101e-08 6.8432e-08 5.3072644e-08 -515.10799 0 67100 -515.10799 -515.10799 2.0346105e-08 1.8434946e-08 8.3689765e-09 3.4234392e-08 -515.10799 0 67200 -515.10799 -515.10799 -3.0151334e-09 -5.5057065e-09 -5.6609585e-09 2.1212648e-09 -515.10799 0 67282 -515.10799 -515.10799 1.3922598e-09 1.1155482e-09 1.8430518e-09 1.2181794e-09 -515.10799 0 Loop time of 1.0457 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.100237586 -515.107987962 -515.107987962 Force two-norm initial, final = 1.29726 2.6998e-12 Force max component initial, final = 1.24491 1.45859e-12 Final line search alpha, max atom move = 1 1.45859e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87689 | 0.87689 | 0.87689 | 0.0 | 83.86 Neigh | 0.047529 | 0.047529 | 0.047529 | 0.0 | 4.55 Comm | 0.030612 | 0.030612 | 0.030612 | 0.0 | 2.93 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.09 Other | | 0.0896 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 73 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67282 -515.21411 -515.21411 -566.90321 -69.124633 79.400688 -1710.9857 -515.21411 0 67300 -515.22216 -515.22216 -159.71131 -239.5642 -85.768225 -153.80151 -515.22216 0 67400 -515.22346 -515.22346 1.6575226 34.771215 -2.1047771 -27.693871 -515.22346 0 67500 -515.22348 -515.22348 -0.51758756 0.056316148 -0.35527754 -1.2538013 -515.22348 0 67600 -515.22348 -515.22348 -0.4216132 -0.4955445 -0.097164559 -0.67213055 -515.22348 0 67700 -515.22348 -515.22348 -0.29617947 -0.524011 -0.28879641 -0.075730999 -515.22348 0 67800 -515.22348 -515.22348 -0.07172941 -0.092889725 -0.0056616122 -0.11663689 -515.22348 0 67900 -515.22348 -515.22348 -0.0030097805 0.042695852 0.031964279 -0.083689473 -515.22348 0 67937 -515.22348 -515.22348 -0.054385089 -0.066133766 0.010288594 -0.1073101 -515.22348 0 Loop time of 0.900386 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.214106956 -515.223482135 -515.223482135 Force two-norm initial, final = 1.41547 0.000102203 Force max component initial, final = 1.35412 8.49345e-05 Final line search alpha, max atom move = 1 8.49345e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74183 | 0.74183 | 0.74183 | 0.0 | 82.39 Neigh | 0.055561 | 0.055561 | 0.055561 | 0.0 | 6.17 Comm | 0.026752 | 0.026752 | 0.026752 | 0.0 | 2.97 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.08 Other | | 0.07531 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67937 -515.34623 -515.34623 -482.33783 111.50857 145.83971 -1704.3618 -515.34623 0 68000 -515.35592 -515.35592 19.092231 16.370127 18.691891 22.214675 -515.35592 0 68100 -515.35607 -515.35607 -8.7205707 -15.250013 -4.3546914 -6.5570076 -515.35607 0 68200 -515.35607 -515.35607 -0.20153035 -0.12655734 -0.21828507 -0.25974864 -515.35607 0 68300 -515.35607 -515.35607 0.0020580471 -0.01464705 0.012173886 0.0086473055 -515.35607 0 68400 -515.35607 -515.35607 -0.00032652885 0.00066742275 0.00083958559 -0.0024865949 -515.35607 0 68500 -515.35607 -515.35607 -2.5042907e-06 -2.1850885e-05 1.7432364e-05 -3.0943517e-06 -515.35607 0 68600 -515.35607 -515.35607 -6.7520171e-07 -6.8581544e-07 -5.4566411e-07 -7.9412557e-07 -515.35607 0 68700 -515.35607 -515.35607 1.0878631e-08 1.0210288e-08 2.9365167e-08 -6.9395623e-09 -515.35607 0 68800 -515.35607 -515.35607 1.630493e-08 4.1671653e-08 -2.4064493e-10 7.4837822e-09 -515.35607 0 68900 -515.35607 -515.35607 1.3936507e-09 2.9167261e-10 1.5684352e-10 3.7324361e-09 -515.35607 0 68905 -515.35607 -515.35607 -6.2903354e-09 -6.5032403e-09 -9.919949e-09 -2.4478169e-09 -515.35607 0 Loop time of 1.25751 on 1 procs for 968 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.346229227 -515.356072948 -515.356072948 Force two-norm initial, final = 1.42037 9.69371e-12 Force max component initial, final = 1.34819 7.84303e-12 Final line search alpha, max atom move = 1 7.84303e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0642 | 1.0642 | 1.0642 | 0.0 | 84.63 Neigh | 0.050196 | 0.050196 | 0.050196 | 0.0 | 3.99 Comm | 0.036209 | 0.036209 | 0.036209 | 0.0 | 2.88 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.08 Other | | 0.1056 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68905 -515.48909 -515.48909 -428.0994 211.86948 152.23474 -1648.4024 -515.48909 0 69000 -515.49864 -515.49864 -36.499121 -106.61587 -75.260999 72.379509 -515.49864 0 69100 -515.49889 -515.49889 0.48244497 13.226516 -6.5991282 -5.1800527 -515.49889 0 69200 -515.4989 -515.4989 -0.068009377 -0.06211905 -0.012229873 -0.12967921 -515.4989 0 69300 -515.4989 -515.4989 0.070082313 0.19521321 0.019350713 -0.0043169837 -515.4989 0 69333 -515.4989 -515.4989 -0.021213045 -0.023655817 -0.0086090581 -0.031374261 -515.4989 0 Loop time of 0.628672 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.489093764 -515.498895451 -515.498895451 Force two-norm initial, final = 1.38747 3.73306e-05 Force max component initial, final = 1.30335 2.48115e-05 Final line search alpha, max atom move = 1 2.48115e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4687 | 0.4687 | 0.4687 | 0.0 | 74.55 Neigh | 0.092153 | 0.092153 | 0.092153 | 0.0 | 14.66 Comm | 0.020791 | 0.020791 | 0.020791 | 0.0 | 3.31 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.08 Other | | 0.04646 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 167 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69333 -515.63518 -515.63518 -344.73373 289.91442 184.968 -1509.0836 -515.63518 0 69400 -515.64368 -515.64368 2.608467 -3.2364017 -0.96350621 12.025309 -515.64368 0 69500 -515.64398 -515.64398 0.28660936 -4.2500341 2.3985536 2.7113086 -515.64398 0 69600 -515.64398 -515.64398 -1.3496363 -0.60163929 -2.5952753 -0.8519943 -515.64398 0 69700 -515.64399 -515.64399 0.091446691 -0.77233377 0.12952564 0.9171482 -515.64399 0 69800 -515.64399 -515.64399 0.014642312 0.17778826 -0.09778148 -0.036079839 -515.64399 0 69900 -515.64399 -515.64399 -0.00014768458 -0.0017167529 -0.00085310265 0.0021268018 -515.64399 0 69901 -515.64399 -515.64399 -0.012788448 -0.0058789239 -0.018941041 -0.013545379 -515.64399 0 Loop time of 0.749599 on 1 procs for 568 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.635178397 -515.643985159 -515.643985159 Force two-norm initial, final = 1.2909 1.90187e-05 Force max component initial, final = 1.19272 1.4965e-05 Final line search alpha, max atom move = 1 1.4965e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60906 | 0.60906 | 0.60906 | 0.0 | 81.25 Neigh | 0.061882 | 0.061882 | 0.061882 | 0.0 | 8.26 Comm | 0.021266 | 0.021266 | 0.021266 | 0.0 | 2.84 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.08 Other | | 0.05666 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69901 -515.77523 -515.77523 -264.10196 303.33746 211.14223 -1306.7856 -515.77523 0 70000 -515.78214 -515.78214 11.643888 -1.779345 15.979103 20.731906 -515.78214 0 70100 -515.78222 -515.78222 -0.7776409 0.23637793 1.394578 -3.9638786 -515.78222 0 70200 -515.78222 -515.78222 -0.062412089 -0.063572161 -0.16483319 0.041169086 -515.78222 0 70300 -515.78222 -515.78222 -0.040379227 -0.043512408 -0.040869615 -0.036755659 -515.78222 0 70377 -515.78222 -515.78222 6.8440075e-05 5.2884563e-05 7.2142302e-05 8.0293359e-05 -515.78222 0 Loop time of 0.598385 on 1 procs for 476 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.775227712 -515.782215842 -515.782215842 Force two-norm initial, final = 1.13585 9.50791e-08 Force max component initial, final = 1.0325 6.34559e-08 Final line search alpha, max atom move = 1 6.34559e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48736 | 0.48736 | 0.48736 | 0.0 | 81.45 Neigh | 0.046588 | 0.046588 | 0.046588 | 0.0 | 7.79 Comm | 0.017961 | 0.017961 | 0.017961 | 0.0 | 3.00 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.08 Other | | 0.0459 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70377 -515.89793 -515.89793 -236.21227 120.7244 310.53101 -1139.8922 -515.89793 0 70400 -515.90219 -515.90219 11.138939 -59.666781 112.19282 -19.109219 -515.90219 0 70500 -515.90282 -515.90282 56.765717 62.590451 70.525909 37.18079 -515.90282 0 70600 -515.90284 -515.90284 -2.0500089 -3.7095737 0.62822146 -3.0686744 -515.90284 0 70700 -515.90284 -515.90284 0.22842515 0.58795213 -0.44663373 0.54395704 -515.90284 0 70800 -515.90284 -515.90284 0.012134229 -0.060253652 0.010972675 0.085683665 -515.90284 0 70900 -515.90284 -515.90284 0.005777082 -0.0048878611 -0.011550042 0.033769149 -515.90284 0 71000 -515.90284 -515.90284 0.0039481751 0.0084546914 0.0060629792 -0.0026731452 -515.90284 0 71100 -515.90284 -515.90284 0.00047528254 -0.0017190173 0.0015616211 0.0015832439 -515.90284 0 71200 -515.90284 -515.90284 2.3608304e-05 2.8188175e-05 2.5266413e-05 1.7370323e-05 -515.90284 0 71300 -515.90284 -515.90284 -1.2201995e-08 3.8824196e-08 -2.6160512e-08 -4.9269668e-08 -515.90284 0 71400 -515.90284 -515.90284 -3.0220267e-09 -2.0997114e-09 -1.5740708e-09 -5.3922981e-09 -515.90284 0 71406 -515.90284 -515.90284 -1.4493775e-08 -1.7651662e-08 -1.3081662e-08 -1.2748003e-08 -515.90284 0 Loop time of 1.15313 on 1 procs for 1029 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.897931762 -515.902844176 -515.902844176 Force two-norm initial, final = 0.988729 2.05056e-11 Force max component initial, final = 0.900423 1.39393e-11 Final line search alpha, max atom move = 1 1.39393e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97764 | 0.97764 | 0.97764 | 0.0 | 84.78 Neigh | 0.052749 | 0.052749 | 0.052749 | 0.0 | 4.57 Comm | 0.032744 | 0.032744 | 0.032744 | 0.0 | 2.84 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.08 Other | | 0.0888 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71406 -515.99158 -515.99158 -278.69514 -286.25431 361.26285 -911.09397 -515.99158 0 71500 -515.99447 -515.99447 -5.2063726 -4.1528218 -6.0692712 -5.3970247 -515.99447 0 71600 -515.99448 -515.99448 -1.3190669 -0.03605357 -1.5695202 -2.351627 -515.99448 0 71700 -515.99448 -515.99448 1.2226073 1.899971 0.98493113 0.78291961 -515.99448 0 71800 -515.99448 -515.99448 0.027096716 0.13342584 -0.072398098 0.020262408 -515.99448 0 71900 -515.99448 -515.99448 4.6899643e-05 -0.00030866036 0.00061814312 -0.00016878383 -515.99448 0 72000 -515.99448 -515.99448 -1.4334596e-05 -2.4657757e-05 -1.0881439e-06 -1.7257886e-05 -515.99448 0 72100 -515.99448 -515.99448 9.4584312e-09 1.4237551e-08 -2.0224242e-08 3.4361984e-08 -515.99448 0 72138 -515.99448 -515.99448 -7.3780943e-09 -4.9597661e-09 -3.1529131e-09 -1.4021604e-08 -515.99448 0 Loop time of 0.805075 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.991576563 -515.994479192 -515.994479192 Force two-norm initial, final = 0.840955 1.60608e-11 Force max component initial, final = 0.719557 1.10754e-11 Final line search alpha, max atom move = 1 1.10754e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68138 | 0.68138 | 0.68138 | 0.0 | 84.64 Neigh | 0.038691 | 0.038691 | 0.038691 | 0.0 | 4.81 Comm | 0.022936 | 0.022936 | 0.022936 | 0.0 | 2.85 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.08 Other | | 0.06129 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72138 -516.04681 -516.04681 -224.11516 -527.7421 428.37133 -572.97472 -516.04681 0 72200 -516.04799 -516.04799 -0.49264825 -7.1419089 2.4388333 3.2251309 -516.04799 0 72300 -516.048 -516.048 -1.4039923 -2.5521895 -0.83923681 -0.82055063 -516.048 0 72400 -516.048 -516.048 -0.35102097 -0.26524399 -0.025600679 -0.76221824 -516.048 0 72500 -516.048 -516.048 9.41894e-05 -0.0041866126 -0.0037908461 0.0082600269 -516.048 0 72600 -516.048 -516.048 -1.9264805e-06 -7.5344003e-06 1.8502306e-06 -9.5271773e-08 -516.048 0 72700 -516.048 -516.048 -1.3202071e-07 -1.168169e-07 -1.6517211e-07 -1.1407312e-07 -516.048 0 72753 -516.048 -516.048 1.5343788e-08 -2.0072222e-09 2.2385851e-08 2.5652734e-08 -516.048 0 Loop time of 0.680755 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.046807516 -516.048000883 -516.048000883 Force two-norm initial, final = 0.717159 2.81799e-11 Force max component initial, final = 0.452445 2.02576e-11 Final line search alpha, max atom move = 1 2.02576e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58564 | 0.58564 | 0.58564 | 0.0 | 86.03 Neigh | 0.020977 | 0.020977 | 0.020977 | 0.0 | 3.08 Comm | 0.019325 | 0.019325 | 0.019325 | 0.0 | 2.84 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.08 Other | | 0.05415 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72753 -516.0631 -516.0631 -60.41367 -526.32479 503.79978 -158.716 -516.0631 0 72800 -516.06332 -516.06332 1.1514705 2.8651716 1.621631 -1.032391 -516.06332 0 72900 -516.06332 -516.06332 3.2852305 2.9506691 3.1433633 3.7616593 -516.06332 0 73000 -516.06333 -516.06333 -1.4532405 -3.8115245 0.68929976 -1.2374968 -516.06333 0 73100 -516.06333 -516.06333 0.44277195 0.14978936 0.43359863 0.74492785 -516.06333 0 73200 -516.06333 -516.06333 0.0066151441 6.2562021e-06 0.01026204 0.0095771356 -516.06333 0 73212 -516.06333 -516.06333 1.7165668e-05 -6.75453e-05 -0.00020139841 0.00032044071 -516.06333 0 Loop time of 0.497643 on 1 procs for 459 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.06310028 -516.063327398 -516.063327398 Force two-norm initial, final = 0.590789 9.66518e-07 Force max component initial, final = 0.415555 2.53005e-07 Final line search alpha, max atom move = 1 2.53005e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43594 | 0.43594 | 0.43594 | 0.0 | 87.60 Neigh | 0.0074065 | 0.0074065 | 0.0074065 | 0.0 | 1.49 Comm | 0.013688 | 0.013688 | 0.013688 | 0.0 | 2.75 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.09 Other | | 0.04007 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73212 -516.04631 -516.04631 68.006537 17.338547 8.2733637 178.4077 -516.04631 0 73300 -516.04641 -516.04641 5.1322153 3.1512345 11.240747 1.004664 -516.04641 0 73400 -516.04641 -516.04641 -0.84186237 0.51082618 -2.4735216 -0.5628917 -516.04641 0 73500 -516.04641 -516.04641 -0.47673425 -1.0936398 -0.65887387 0.32231095 -516.04641 0 73600 -516.04641 -516.04641 0.14365618 0.070913988 0.20678555 0.15326898 -516.04641 0 73700 -516.04641 -516.04641 0.00033270931 -0.00084581373 -0.0039080772 0.0057520189 -516.04641 0 73800 -516.04641 -516.04641 4.6397374e-06 6.0582814e-05 2.7641792e-05 -7.4305394e-05 -516.04641 0 73900 -516.04641 -516.04641 1.0588949e-07 -5.9004411e-07 6.4407334e-07 2.6363925e-07 -516.04641 0 73945 -516.04641 -516.04641 -2.4426097e-08 4.2228977e-07 -2.8718902e-07 -2.0837904e-07 -516.04641 0 Loop time of 0.794 on 1 procs for 733 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.046312617 -516.046414974 -516.046414974 Force two-norm initial, final = 0.14883 4.43076e-10 Force max component initial, final = 0.140855 3.33418e-10 Final line search alpha, max atom move = 1 3.33418e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69306 | 0.69306 | 0.69306 | 0.0 | 87.29 Neigh | 0.01476 | 0.01476 | 0.01476 | 0.0 | 1.86 Comm | 0.022046 | 0.022046 | 0.022046 | 0.0 | 2.78 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.09 Other | | 0.0633 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73945 -516.02535 -516.02535 82.417206 -505.62861 529.62593 223.2543 -516.02535 0 74000 -516.02563 -516.02563 -3.4421466 -9.5475201 1.1065002 -1.8854199 -516.02563 0 74100 -516.02563 -516.02563 -1.2280331 -2.1335594 2.0130442 -3.5635841 -516.02563 0 74200 -516.02563 -516.02563 -0.30835626 0.074630634 -0.34224073 -0.65745868 -516.02563 0 74300 -516.02563 -516.02563 -0.0050452923 -0.0054352604 -0.0039719123 -0.0057287041 -516.02563 0 74400 -516.02563 -516.02563 -7.9155744e-08 7.4004101e-07 7.2199523e-07 -1.6995035e-06 -516.02563 0 74500 -516.02563 -516.02563 -7.8308403e-10 1.5447282e-08 -4.9292597e-09 -1.2867274e-08 -516.02563 0 74597 -516.02563 -516.02563 7.9754021e-10 -3.4893129e-10 -6.7014668e-09 9.4430187e-09 -516.02563 0 Loop time of 0.710668 on 1 procs for 652 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.025346292 -516.025633875 -516.025633875 Force two-norm initial, final = 0.607523 9.51641e-12 Force max component initial, final = 0.418163 7.45549e-12 Final line search alpha, max atom move = 1 7.45549e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62474 | 0.62474 | 0.62474 | 0.0 | 87.91 Neigh | 0.0075729 | 0.0075729 | 0.0075729 | 0.0 | 1.07 Comm | 0.019438 | 0.019438 | 0.019438 | 0.0 | 2.74 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.09 Other | | 0.05816 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74597 -515.98021 -515.98021 199.06853 -438.7417 545.20936 490.73792 -515.98021 0 74600 -515.98036 -515.98036 114.98519 0.96064819 90.615281 253.37963 -515.98036 0 74700 -515.98102 -515.98102 -11.701669 -1.3864597 -19.929725 -13.788823 -515.98102 0 74800 -515.98103 -515.98103 -0.92577183 -2.3492859 4.9647987 -5.3928283 -515.98103 0 74900 -515.98103 -515.98103 3.8010496 1.713162 4.0602892 5.6296977 -515.98103 0 75000 -515.98103 -515.98103 0.11588679 0.17939154 0.062156876 0.10611196 -515.98103 0 75100 -515.98103 -515.98103 -0.013353526 0.017636441 -0.034207532 -0.023489486 -515.98103 0 75200 -515.98103 -515.98103 -0.00025462872 0.0033563333 -0.0018831371 -0.0022370824 -515.98103 0 75300 -515.98103 -515.98103 -6.826349e-06 7.3273812e-05 -1.3325672e-05 -8.0427186e-05 -515.98103 0 75400 -515.98103 -515.98103 -8.2439846e-09 -2.9899286e-08 4.1686229e-08 -3.6518896e-08 -515.98103 0 75500 -515.98103 -515.98103 -2.2222648e-09 -2.7382746e-09 -1.7886691e-09 -2.1398508e-09 -515.98103 0 75600 -515.98103 -515.98103 -3.8706103e-10 -8.5506495e-10 -3.3624055e-09 3.0562873e-09 -515.98103 0 75621 -515.98103 -515.98103 -1.4489036e-09 9.7116905e-10 -1.8222359e-09 -3.495644e-09 -515.98103 0 Loop time of 1.14346 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.980209963 -515.981031796 -515.981031796 Force two-norm initial, final = 0.685796 4.1876e-12 Force max component initial, final = 0.430486 2.75999e-12 Final line search alpha, max atom move = 1 2.75999e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98896 | 0.98896 | 0.98896 | 0.0 | 86.49 Neigh | 0.031032 | 0.031032 | 0.031032 | 0.0 | 2.71 Comm | 0.031706 | 0.031706 | 0.031706 | 0.0 | 2.77 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.09 Other | | 0.09053 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75621 -515.92193 -515.92193 197.0266 -449.02171 442.70355 597.39796 -515.92193 0 75700 -515.92308 -515.92308 5.8202301 -19.611334 9.5012638 27.57076 -515.92308 0 75800 -515.92309 -515.92309 -0.92018391 0.18588242 -0.55134384 -2.3950903 -515.92309 0 75900 -515.92309 -515.92309 0.33687737 -0.559253 0.80471034 0.76517478 -515.92309 0 76000 -515.92309 -515.92309 -0.085303445 -0.044470222 -0.09418731 -0.1172528 -515.92309 0 76100 -515.92309 -515.92309 6.1854407e-05 0.001219236 0.0013015461 -0.002335219 -515.92309 0 76193 -515.92309 -515.92309 1.0217651e-06 1.9073895e-06 2.1155356e-06 -9.5762971e-07 -515.92309 0 Loop time of 0.643075 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.921928856 -515.923088968 -515.923088968 Force two-norm initial, final = 0.702079 4.3662e-09 Force max component initial, final = 0.471746 1.67051e-09 Final line search alpha, max atom move = 1 1.67051e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5398 | 0.5398 | 0.5398 | 0.0 | 83.94 Neigh | 0.034383 | 0.034383 | 0.034383 | 0.0 | 5.35 Comm | 0.01868 | 0.01868 | 0.01868 | 0.0 | 2.90 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.08 Other | | 0.0496 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76193 -515.86009 -515.86009 146.25957 -497.1059 346.40029 589.48433 -515.86009 0 76200 -515.86095 -515.86095 -20.392641 1.1961011 -42.501084 -19.872941 -515.86095 0 76300 -515.86125 -515.86125 0.13154827 0.40430897 -3.6899146 3.6802504 -515.86125 0 76400 -515.86125 -515.86125 -1.6037311 -2.1488688 -2.5438083 -0.11851633 -515.86125 0 76500 -515.86125 -515.86125 -0.37586672 -0.13336723 0.58478686 -1.5790198 -515.86125 0 76600 -515.86125 -515.86125 0.020275778 0.047589408 0.01651909 -0.0032811628 -515.86125 0 76700 -515.86125 -515.86125 0.00098235232 0.0010803629 0.0024971675 -0.00063047348 -515.86125 0 76800 -515.86125 -515.86125 8.1283541e-05 0.00035739996 4.9100291e-05 -0.00016264963 -515.86125 0 76900 -515.86125 -515.86125 -4.7617611e-07 -1.6336582e-06 -1.579178e-06 1.7843078e-06 -515.86125 0 76939 -515.86125 -515.86125 -3.6006118e-06 -2.4772278e-05 -2.4729011e-05 3.8699454e-05 -515.86125 0 Loop time of 0.844431 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.860094073 -515.861248209 -515.861248209 Force two-norm initial, final = 0.6846 4.12965e-08 Force max component initial, final = 0.465551 3.056e-08 Final line search alpha, max atom move = 1 3.056e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72852 | 0.72852 | 0.72852 | 0.0 | 86.27 Neigh | 0.02326 | 0.02326 | 0.02326 | 0.0 | 2.75 Comm | 0.023517 | 0.023517 | 0.023517 | 0.0 | 2.78 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.09 Other | | 0.06825 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76939 -515.80094 -515.80094 70.286711 -562.92923 233.47574 540.31362 -515.80094 0 77000 -515.80186 -515.80186 3.3712062 23.224381 -18.607016 5.4962533 -515.80186 0 77100 -515.80187 -515.80187 -0.37153385 -1.1443388 -0.38062474 0.41036203 -515.80187 0 77200 -515.80187 -515.80187 0.42425186 0.44565895 0.32175706 0.50533957 -515.80187 0 77254 -515.80187 -515.80187 -0.091371204 -0.071624987 -0.12766173 -0.0748269 -515.80187 0 Loop time of 0.392814 on 1 procs for 315 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.800942597 -515.801874295 -515.801874295 Force two-norm initial, final = 0.65684 0.000141231 Force max component initial, final = 0.444619 0.000100828 Final line search alpha, max atom move = 1 0.000100828 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33282 | 0.33282 | 0.33282 | 0.0 | 84.73 Neigh | 0.016015 | 0.016015 | 0.016015 | 0.0 | 4.08 Comm | 0.011188 | 0.011188 | 0.011188 | 0.0 | 2.85 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.08 Other | | 0.03241 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77254 -515.74972 -515.74972 71.764022 -400.46657 158.35986 457.39878 -515.74972 0 77300 -515.75031 -515.75031 100.41714 112.99366 20.818918 167.43885 -515.75031 0 77400 -515.75034 -515.75034 0.085124308 -0.19028215 1.7565539 -1.3108989 -515.75034 0 77500 -515.75034 -515.75034 0.1114027 0.56865087 -1.7210612 1.4866184 -515.75034 0 77600 -515.75034 -515.75034 0.25663058 0.099045933 0.34305324 0.32779255 -515.75034 0 77700 -515.75034 -515.75034 0.0028039214 0.0041578063 0.0030879559 0.001166002 -515.75034 0 77727 -515.75034 -515.75034 -0.0094468249 0.0075833218 -0.027417561 -0.0085062354 -515.75034 0 Loop time of 0.567927 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.74972342 -515.750336391 -515.750336391 Force two-norm initial, final = 0.507723 2.69412e-05 Force max component initial, final = 0.361288 2.16565e-05 Final line search alpha, max atom move = 1 2.16565e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48148 | 0.48148 | 0.48148 | 0.0 | 84.78 Neigh | 0.023982 | 0.023982 | 0.023982 | 0.0 | 4.22 Comm | 0.016326 | 0.016326 | 0.016326 | 0.0 | 2.87 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.08 Other | | 0.04556 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77727 -515.71 -515.71 63.862687 -241.82515 80.442711 352.9705 -515.71 0 77800 -515.7103 -515.7103 -1.904825 -2.8755611 0.81681094 -3.6557248 -515.7103 0 77900 -515.7103 -515.7103 -0.057266923 -0.074106563 -0.14511032 0.047416117 -515.7103 0 78000 -515.7103 -515.7103 0.02860906 -0.00029289175 0.0075173282 0.078602744 -515.7103 0 78100 -515.7103 -515.7103 0.0002870206 -0.00053551272 0.00202241 -0.00062583553 -515.7103 0 78200 -515.7103 -515.7103 0.0015790491 0.00043758502 0.00043303252 0.0038665298 -515.7103 0 78300 -515.7103 -515.7103 3.4851906e-06 4.4935616e-06 1.9945047e-06 3.9675055e-06 -515.7103 0 78400 -515.7103 -515.7103 -2.2550381e-08 -2.230601e-07 -3.6769309e-07 5.2310205e-07 -515.7103 0 78489 -515.7103 -515.7103 -5.4605366e-09 2.8769239e-08 -1.3860477e-08 -3.1290372e-08 -515.7103 0 Loop time of 0.877977 on 1 procs for 762 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.710000664 -515.710304659 -515.710304659 Force two-norm initial, final = 0.351441 4.05583e-11 Force max component initial, final = 0.278816 2.47149e-11 Final line search alpha, max atom move = 1 2.47149e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75741 | 0.75741 | 0.75741 | 0.0 | 86.27 Neigh | 0.023959 | 0.023959 | 0.023959 | 0.0 | 2.73 Comm | 0.024727 | 0.024727 | 0.024727 | 0.0 | 2.82 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.08 Other | | 0.07102 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78489 -515.68413 -515.68413 31.156978 -88.00629 -8.0312396 189.50846 -515.68413 0 78500 -515.68417 -515.68417 8.4320944 6.1174133 11.878516 7.3003541 -515.68417 0 78600 -515.68419 -515.68419 -1.1551001 -2.6899568 0.30097522 -1.0763186 -515.68419 0 78700 -515.68419 -515.68419 0.23788108 0.49138046 0.19682799 0.025434785 -515.68419 0 78800 -515.68419 -515.68419 0.0025965726 0.12104652 -0.13068485 0.017428048 -515.68419 0 78900 -515.68419 -515.68419 -0.0089500362 -0.058365843 0.049828013 -0.018312278 -515.68419 0 78917 -515.68419 -515.68419 0.0038593521 0.0053184614 0.00314319 0.0031164049 -515.68419 0 Loop time of 0.482993 on 1 procs for 428 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.684126758 -515.684192216 -515.684192216 Force two-norm initial, final = 0.168044 6.21524e-06 Force max component initial, final = 0.149703 4.20157e-06 Final line search alpha, max atom move = 1 4.20157e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4204 | 0.4204 | 0.4204 | 0.0 | 87.04 Neigh | 0.009958 | 0.009958 | 0.009958 | 0.0 | 2.06 Comm | 0.013291 | 0.013291 | 0.013291 | 0.0 | 2.75 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.09 Other | | 0.03878 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78917 -515.67265 -515.67265 65.597649 121.65955 -37.164537 112.29793 -515.67265 0 79000 -515.67267 -515.67267 -0.34990546 -0.36350505 -1.0988756 0.41266429 -515.67267 0 79100 -515.67267 -515.67267 -0.013096435 -0.29556255 0.060414376 0.19585886 -515.67267 0 79200 -515.67267 -515.67267 0.010235043 0.025027311 0.056157643 -0.050479824 -515.67267 0 79300 -515.67267 -515.67267 -0.0031089921 -0.0058032921 -0.0081636309 0.0046399466 -515.67267 0 79400 -515.67267 -515.67267 -1.5984057e-06 -1.8128687e-05 -1.4673948e-05 2.8007418e-05 -515.67267 0 79500 -515.67267 -515.67267 -2.4056558e-07 -2.7571909e-07 -3.7823527e-07 -6.7742364e-08 -515.67267 0 79600 -515.67267 -515.67267 3.9613017e-09 9.4321544e-09 9.9982865e-09 -7.546536e-09 -515.67267 0 79626 -515.67267 -515.67267 1.5756211e-09 1.8556715e-09 1.820986e-09 1.0502057e-09 -515.67267 0 Loop time of 0.786018 on 1 procs for 709 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672649607 -515.672668595 -515.672668595 Force two-norm initial, final = 0.134988 2.92775e-12 Force max component initial, final = 0.0961079 1.46592e-12 Final line search alpha, max atom move = 1 1.46592e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6984 | 0.6984 | 0.6984 | 0.0 | 88.85 Neigh | 0.0042024 | 0.0042024 | 0.0042024 | 0.0 | 0.53 Comm | 0.020756 | 0.020756 | 0.020756 | 0.0 | 2.64 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.08 Other | | 0.06187 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79626 -515.67573 -515.67573 -5.2115408 200.18389 -85.145434 -130.67308 -515.67573 0 79700 -515.67589 -515.67589 -1.385836 -6.0721349 -1.0284562 2.9430831 -515.67589 0 79800 -515.6759 -515.6759 -5.9993462 -9.4041304 -5.057387 -3.5365212 -515.6759 0 79900 -515.6759 -515.6759 -1.4728529 0.027703691 -3.6036791 -0.84258334 -515.6759 0 80000 -515.6759 -515.6759 -0.47027414 -0.12326003 -0.99374362 -0.29381875 -515.6759 0 80100 -515.6759 -515.6759 -0.0024343639 -0.00084681107 -0.00072510271 -0.005731178 -515.6759 0 80200 -515.6759 -515.6759 -0.00038199152 -0.00038855037 -0.00049506838 -0.00026235582 -515.6759 0 80300 -515.6759 -515.6759 -0.00010690453 -0.0001144744 -8.9074276e-05 -0.0001171649 -515.6759 0 80321 -515.6759 -515.6759 4.2877167e-06 -2.3556309e-05 -8.0647309e-05 0.00011706677 -515.6759 0 Loop time of 0.879524 on 1 procs for 695 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.675728705 -515.675901907 -515.675901907 Force two-norm initial, final = 0.20832 1.17548e-07 Force max component initial, final = 0.158146 9.24869e-08 Final line search alpha, max atom move = 1 9.24869e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76132 | 0.76132 | 0.76132 | 0.0 | 86.56 Neigh | 0.023127 | 0.023127 | 0.023127 | 0.0 | 2.63 Comm | 0.023757 | 0.023757 | 0.023757 | 0.0 | 2.70 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.08 Other | | 0.07042 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80321 -515.6937 -515.6937 -64.188897 274.32727 -129.47639 -337.41757 -515.6937 0 80400 -515.69423 -515.69423 2.1755795 2.2851516 0.61660098 3.6249859 -515.69423 0 80500 -515.69424 -515.69424 0.09395046 1.1698741 -0.70156394 -0.18645882 -515.69424 0 80600 -515.69424 -515.69424 -2.1167284 -1.773697 -3.0784154 -1.4980729 -515.69424 0 80700 -515.69424 -515.69424 -0.021787434 -0.048325218 -0.095701096 0.078664011 -515.69424 0 80800 -515.69424 -515.69424 -0.99176004 -1.4492545 -1.6380471 0.11202144 -515.69424 0 80900 -515.69424 -515.69424 0.70097106 -0.15355579 0.18967194 2.066797 -515.69424 0 81000 -515.69424 -515.69424 0.43538101 0.16207242 0.85056495 0.29350567 -515.69424 0 81100 -515.69424 -515.69424 -0.072098632 -0.054941918 -0.40746533 0.24611135 -515.69424 0 81200 -515.69424 -515.69424 0.0033079893 0.012331324 0.0027569154 -0.0051642713 -515.69424 0 81300 -515.69424 -515.69424 5.2956249e-05 0.0029536178 -0.0009772631 -0.001817486 -515.69424 0 81400 -515.69424 -515.69424 3.4865098e-05 3.2848284e-05 3.6627931e-05 3.5119078e-05 -515.69424 0 81500 -515.69424 -515.69424 -1.6442344e-07 -6.5991564e-08 -3.066456e-07 -1.2063317e-07 -515.69424 0 81558 -515.69424 -515.69424 -1.0019472e-08 1.5616063e-08 -3.4201707e-08 -1.1472772e-08 -515.69424 0 Loop time of 1.62259 on 1 procs for 1237 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.693702564 -515.694237152 -515.694237152 Force two-norm initial, final = 0.370477 3.17785e-11 Force max component initial, final = 0.266555 2.70164e-11 Final line search alpha, max atom move = 1 2.70164e-11 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4138 | 1.4138 | 1.4138 | 0.0 | 87.13 Neigh | 0.023776 | 0.023776 | 0.023776 | 0.0 | 1.47 Comm | 0.044214 | 0.044214 | 0.044214 | 0.0 | 2.72 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 0.09 Other | | 0.1391 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81558 -515.72573 -515.72573 -47.627288 474.34432 -164.4127 -452.81349 -515.72573 0 81600 -515.72653 -515.72653 -35.033526 -31.707414 -0.0080649538 -73.385098 -515.72653 0 81700 -515.72662 -515.72662 0.46668009 1.6436899 -0.15633807 -0.087311572 -515.72662 0 81800 -515.72662 -515.72662 -0.54545822 -1.1150918 0.60048711 -1.1217699 -515.72662 0 81900 -515.72662 -515.72662 -0.57565143 -0.80151048 -0.66342382 -0.26201998 -515.72662 0 82000 -515.72662 -515.72662 0.0094785311 -0.0076019754 0.036592298 -0.00055472974 -515.72662 0 82080 -515.72662 -515.72662 0.0017826104 -0.0011470255 0.0032276655 0.0032671912 -515.72662 0 Loop time of 0.752261 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.725729159 -515.726624458 -515.726624458 Force two-norm initial, final = 0.547066 5.97259e-06 Force max component initial, final = 0.374686 2.58111e-06 Final line search alpha, max atom move = 1 2.58111e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61771 | 0.61771 | 0.61771 | 0.0 | 82.11 Neigh | 0.049757 | 0.049757 | 0.049757 | 0.0 | 6.61 Comm | 0.022069 | 0.022069 | 0.022069 | 0.0 | 2.93 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.08 Other | | 0.06197 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82080 -515.76709 -515.76709 -99.656581 556.94142 -269.95137 -585.9598 -515.76709 0 82100 -515.76819 -515.76819 22.562347 -109.94138 -53.164571 230.79299 -515.76819 0 82200 -515.76839 -515.76839 -1.2164052 0.55005271 -4.5790527 0.37978423 -515.76839 0 82300 -515.7684 -515.7684 0.59710949 3.2875114 -2.0532352 0.55705224 -515.7684 0 82400 -515.7684 -515.7684 -0.82586678 -1.3849738 -0.47871354 -0.61391302 -515.7684 0 82500 -515.7684 -515.7684 -0.39933904 -0.37601461 -0.036828879 -0.78517363 -515.7684 0 82600 -515.7684 -515.7684 0.0062752753 -0.031760353 0.030713278 0.019872901 -515.7684 0 82700 -515.7684 -515.7684 -0.00016980721 -0.0093956265 0.0063547737 0.0025314311 -515.7684 0 82800 -515.7684 -515.7684 -0.00031703179 -0.00041418944 0.00063428361 -0.0011711896 -515.7684 0 82820 -515.7684 -515.7684 -0.00025112844 -0.00025882822 -0.00025672411 -0.000237833 -515.7684 0 Loop time of 0.984869 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.767093417 -515.768398173 -515.768398173 Force two-norm initial, final = 0.687414 3.54475e-07 Force max component initial, final = 0.462805 2.04348e-07 Final line search alpha, max atom move = 1 2.04348e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85058 | 0.85058 | 0.85058 | 0.0 | 86.37 Neigh | 0.02228 | 0.02228 | 0.02228 | 0.0 | 2.26 Comm | 0.027297 | 0.027297 | 0.027297 | 0.0 | 2.77 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.09 Other | | 0.08366 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82820 -515.81261 -515.81261 -90.832881 535.15474 -314.57663 -493.07675 -515.81261 0 82900 -515.81371 -515.81371 -32.061613 -45.118613 -63.907661 12.841435 -515.81371 0 83000 -515.81375 -515.81375 -1.915249 0.94850191 -1.6330374 -5.0612113 -515.81375 0 83100 -515.81375 -515.81375 2.4512977 0.94565217 2.5772835 3.8309574 -515.81375 0 83200 -515.81376 -515.81376 0.65951649 1.3671766 0.37211691 0.23925599 -515.81376 0 83300 -515.81376 -515.81376 0.02616927 0.040152448 -0.02611735 0.06447271 -515.81376 0 83365 -515.81376 -515.81376 -0.00073166775 -0.00060869771 -0.0019872143 0.00040090874 -515.81376 0 Loop time of 0.749849 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.812611346 -515.813755072 -515.813755072 Force two-norm initial, final = 0.641254 3.55488e-06 Force max component initial, final = 0.422615 1.56931e-06 Final line search alpha, max atom move = 1 1.56931e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61101 | 0.61101 | 0.61101 | 0.0 | 81.49 Neigh | 0.056266 | 0.056266 | 0.056266 | 0.0 | 7.50 Comm | 0.022322 | 0.022322 | 0.022322 | 0.0 | 2.98 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.07 Other | | 0.05957 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83365 -515.85363 -515.85363 -59.238207 577.84719 -394.00474 -361.55707 -515.85363 0 83400 -515.85435 -515.85435 -4.946587 -8.556693 -1.9188921 -4.3641759 -515.85435 0 83500 -515.85439 -515.85439 4.6711261 6.0207151 -5.1434771 13.13614 -515.85439 0 83600 -515.8544 -515.8544 -3.3918404 -6.7865118 -0.60573332 -2.783276 -515.8544 0 83700 -515.8544 -515.8544 -0.36223948 0.90475616 -1.7354529 -0.2560217 -515.8544 0 83800 -515.8544 -515.8544 0.0025731345 0.0042002258 0.032739861 -0.029220683 -515.8544 0 83900 -515.8544 -515.8544 0.00079407798 0.00094604697 -0.0005196944 0.0019558814 -515.8544 0 84000 -515.8544 -515.8544 -0.00024768944 -0.00035237316 -0.00021790857 -0.00017278659 -515.8544 0 84060 -515.8544 -515.8544 -4.9692093e-07 -5.6669786e-07 1.4861999e-06 -2.4102649e-06 -515.8544 0 Loop time of 0.980251 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.853632448 -515.854396896 -515.854396896 Force two-norm initial, final = 0.63229 2.70678e-09 Force max component initial, final = 0.456271 1.90336e-09 Final line search alpha, max atom move = 1 1.90336e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83139 | 0.83139 | 0.83139 | 0.0 | 84.81 Neigh | 0.036792 | 0.036792 | 0.036792 | 0.0 | 3.75 Comm | 0.027884 | 0.027884 | 0.027884 | 0.0 | 2.84 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.08 Other | | 0.08323 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 60 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84060 -515.87818 -515.87818 -15.143645 574.33465 -440.17632 -179.58926 -515.87818 0 84100 -515.87848 -515.87848 12.854597 13.651139 35.620421 -10.707768 -515.87848 0 84200 -515.87849 -515.87849 -1.1073629 -1.1506798 0.22469248 -2.3961014 -515.87849 0 84300 -515.87849 -515.87849 -2.390988 -1.5599191 -3.4558448 -2.1572 -515.87849 0 84400 -515.87849 -515.87849 -0.42784372 0.32439231 0.2871101 -1.8950336 -515.87849 0 84500 -515.87849 -515.87849 0.67589101 -0.59047618 2.4287404 0.18940878 -515.87849 0 84600 -515.87849 -515.87849 0.030108549 0.01448554 0.016727897 0.059112211 -515.87849 0 84700 -515.87849 -515.87849 0.0089903591 0.017645236 0.0026427312 0.0066831104 -515.87849 0 84800 -515.87849 -515.87849 7.9166158e-05 0.00014716925 0.00010502304 -1.4693817e-05 -515.87849 0 84900 -515.87849 -515.87849 -4.9484923e-09 2.2011111e-09 -5.3047459e-08 3.6000871e-08 -515.87849 0 85000 -515.87849 -515.87849 -1.8301077e-08 1.0113627e-08 -4.6888203e-08 -1.8128655e-08 -515.87849 0 85100 -515.87849 -515.87849 2.8658149e-09 -3.2196253e-09 7.0927958e-09 4.7242742e-09 -515.87849 0 85152 -515.87849 -515.87849 6.1114144e-10 5.8210538e-10 -4.1539557e-09 5.4052746e-09 -515.87849 0 Loop time of 1.3665 on 1 procs for 1092 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.878179863 -515.878494243 -515.878494243 Force two-norm initial, final = 0.592541 5.52768e-12 Force max component initial, final = 0.45346 4.26795e-12 Final line search alpha, max atom move = 1 4.26795e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1975 | 1.1975 | 1.1975 | 0.0 | 87.63 Neigh | 0.014912 | 0.014912 | 0.014912 | 0.0 | 1.09 Comm | 0.037039 | 0.037039 | 0.037039 | 0.0 | 2.71 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.02 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.08 Other | | 0.1156 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85152 -515.87605 -515.87605 1.4291198 457.21825 -469.53575 16.604866 -515.87605 0 85200 -515.87615 -515.87615 -0.19359996 -2.9717512 3.4300206 -1.0390693 -515.87615 0 85300 -515.87615 -515.87615 0.13740573 0.25521083 -1.4452886 1.6022949 -515.87615 0 85400 -515.87615 -515.87615 -0.40866961 -0.40079435 -0.066654487 -0.75856 -515.87615 0 85499 -515.87615 -515.87615 0.040021336 0.074251857 0.022384929 0.023427223 -515.87615 0 Loop time of 0.401168 on 1 procs for 347 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.876050341 -515.876151207 -515.876151207 Force two-norm initial, final = 0.518053 6.51358e-05 Force max component initial, final = 0.370705 5.86096e-05 Final line search alpha, max atom move = 1 5.86096e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35634 | 0.35634 | 0.35634 | 0.0 | 88.82 Neigh | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.24 Comm | 0.010528 | 0.010528 | 0.010528 | 0.0 | 2.62 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.09 Other | | 0.03292 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85499 -515.84084 -515.84084 28.186549 288.98668 -479.78894 275.36191 -515.84084 0 85500 -515.84092 -515.84092 -36.337244 0.68241781 -36.894968 -72.799182 -515.84092 0 85600 -515.84137 -515.84137 -10.785431 5.3350915 -38.100558 0.40917393 -515.84137 0 85700 -515.84138 -515.84138 -1.4421187 -2.1478233 -0.59452908 -1.5840037 -515.84138 0 85800 -515.84138 -515.84138 -0.1443732 1.4975307 -0.70765023 -1.2230001 -515.84138 0 85900 -515.84138 -515.84138 -0.81414623 -1.2511522 0.67383223 -1.8651187 -515.84138 0 86000 -515.84138 -515.84138 0.41179012 0.25503268 0.54649027 0.4338474 -515.84138 0 86100 -515.84138 -515.84138 -0.040360293 0.015896362 -0.13848937 0.0015121234 -515.84138 0 86200 -515.84138 -515.84138 -0.020634845 0.08787024 -0.090400731 -0.059374042 -515.84138 0 86211 -515.84138 -515.84138 -0.0001441261 -0.0846584 0.057577437 0.026648584 -515.84138 0 Loop time of 0.811222 on 1 procs for 712 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.840840174 -515.841379405 -515.841379405 Force two-norm initial, final = 0.503427 8.52001e-05 Force max component initial, final = 0.378801 6.68338e-05 Final line search alpha, max atom move = 1 6.68338e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70026 | 0.70026 | 0.70026 | 0.0 | 86.32 Neigh | 0.025976 | 0.025976 | 0.025976 | 0.0 | 3.20 Comm | 0.022291 | 0.022291 | 0.022291 | 0.0 | 2.75 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.08 Other | | 0.06186 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 Neighbor list builds = 50 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86211 -515.77131 -515.77131 129.3953 124.0806 -437.3605 701.46579 -515.77131 0 86300 -515.77356 -515.77356 -0.17681666 -11.174731 -15.734889 26.379171 -515.77356 0 86400 -515.77358 -515.77358 7.7139772 8.1572917 4.1917175 10.792922 -515.77358 0 86500 -515.77358 -515.77358 -1.2767148 -4.6782923 0.035011179 0.8131367 -515.77358 0 86600 -515.77358 -515.77358 -0.50917022 -0.97775715 -0.23281291 -0.3169406 -515.77358 0 86700 -515.77358 -515.77358 -0.068201692 -0.34313107 0.27126772 -0.13274172 -515.77358 0 86800 -515.77358 -515.77358 -0.013742825 -0.010314 -0.02928416 -0.001630315 -515.77358 0 86900 -515.77358 -515.77358 -0.00039246803 -0.0025685738 0.0017292192 -0.00033804952 -515.77358 0 87000 -515.77358 -515.77358 -6.2138354e-08 1.1609052e-06 -3.7329359e-06 2.3856157e-06 -515.77358 0 87100 -515.77358 -515.77358 4.7988594e-09 1.7514974e-08 2.1684017e-08 -2.4802413e-08 -515.77358 0 87200 -515.77358 -515.77358 2.3435259e-09 -8.875432e-10 8.7806403e-09 -8.6251953e-10 -515.77358 0 87300 -515.77358 -515.77358 -1.7824028e-10 -3.0156909e-09 -1.2868933e-09 3.7678634e-09 -515.77358 0 87330 -515.77358 -515.77358 4.0702052e-09 7.0796615e-09 7.5034476e-09 -2.3724936e-09 -515.77358 0 Loop time of 1.26428 on 1 procs for 1119 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.771314595 -515.773584559 -515.773584559 Force two-norm initial, final = 0.692376 8.72506e-12 Force max component initial, final = 0.553848 5.92657e-12 Final line search alpha, max atom move = 1 5.92657e-12 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0922 | 1.0922 | 1.0922 | 0.0 | 86.39 Neigh | 0.038621 | 0.038621 | 0.038621 | 0.0 | 3.05 Comm | 0.035147 | 0.035147 | 0.035147 | 0.0 | 2.78 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.08 Other | | 0.09708 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87330 -515.67443 -515.67443 253.03708 -31.811581 -359.95129 1150.8741 -515.67443 0 87400 -515.67926 -515.67926 51.644649 73.060036 68.860067 13.013843 -515.67926 0 87500 -515.67945 -515.67945 8.7126468 12.072972 8.9056644 5.1593037 -515.67945 0 87600 -515.67946 -515.67946 -0.0076714529 0.30034478 -0.22285394 -0.1005052 -515.67946 0 87700 -515.67946 -515.67946 5.3187437e-05 -0.0013158119 -0.00092271685 0.0023980911 -515.67946 0 87800 -515.67946 -515.67946 2.9216709e-05 -1.2129368e-05 8.181883e-05 1.7960667e-05 -515.67946 0 87898 -515.67946 -515.67946 5.8672735e-08 -6.2723107e-08 1.8386082e-07 5.4880495e-08 -515.67946 0 Loop time of 0.722013 on 1 procs for 568 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.674426731 -515.679455509 -515.679455509 Force two-norm initial, final = 1.0022 1.62261e-10 Force max component initial, final = 0.908843 1.45255e-10 Final line search alpha, max atom move = 1 1.45255e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58964 | 0.58964 | 0.58964 | 0.0 | 81.67 Neigh | 0.055467 | 0.055467 | 0.055467 | 0.0 | 7.68 Comm | 0.021199 | 0.021199 | 0.021199 | 0.0 | 2.94 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.08 Other | | 0.05504 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87898 -515.5607 -515.5607 347.86968 -86.014118 -294.66793 1424.2911 -515.5607 0 87900 -515.56115 -515.56115 128.13037 260.52571 313.15521 -189.2898 -515.56115 0 88000 -515.56827 -515.56827 55.335852 40.056666 -16.507108 142.458 -515.56827 0 88100 -515.56833 -515.56833 -4.3178096 -3.3207135 -6.5714477 -3.0612675 -515.56833 0 88200 -515.56833 -515.56833 -1.4642019 -3.7143891 -4.6749509 3.9967343 -515.56833 0 88300 -515.56833 -515.56833 -0.053823436 -0.066925807 -0.054745339 -0.039799162 -515.56833 0 88400 -515.56833 -515.56833 6.66563e-06 2.5062393e-05 1.1685366e-06 -6.2340391e-06 -515.56833 0 88450 -515.56833 -515.56833 -5.0303095e-06 2.1465568e-07 -1.063579e-05 -4.6697939e-06 -515.56833 0 Loop time of 0.692913 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.560699434 -515.568332509 -515.568332509 Force two-norm initial, final = 1.21577 1.00119e-08 Force max component initial, final = 1.12509 8.40523e-09 Final line search alpha, max atom move = 1 8.40523e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56467 | 0.56467 | 0.56467 | 0.0 | 81.49 Neigh | 0.055592 | 0.055592 | 0.055592 | 0.0 | 8.02 Comm | 0.020417 | 0.020417 | 0.020417 | 0.0 | 2.95 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.08 Other | | 0.05155 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88450 -515.44007 -515.44007 424.48564 -63.863225 -258.52077 1595.8409 -515.44007 0 88500 -515.4493 -515.4493 11.654745 9.3561829 49.261422 -23.653372 -515.4493 0 88600 -515.44959 -515.44959 4.4457012 3.2957043 2.5529953 7.4884042 -515.44959 0 88700 -515.4496 -515.4496 -0.53101375 -0.16683514 -3.5696576 2.1434515 -515.4496 0 88800 -515.4496 -515.4496 0.14238078 0.45422241 0.49307707 -0.52015713 -515.4496 0 88900 -515.4496 -515.4496 -0.0051543078 -0.0095297994 -0.0082462895 0.0023131656 -515.4496 0 89000 -515.4496 -515.4496 5.0474503e-07 -1.0610764e-05 -1.2613755e-08 1.2137613e-05 -515.4496 0 89100 -515.4496 -515.4496 2.1407742e-07 3.1045651e-07 1.2918147e-07 2.0259428e-07 -515.4496 0 89200 -515.4496 -515.4496 5.7143044e-10 5.6290747e-10 -6.8654489e-10 1.8379287e-09 -515.4496 0 89255 -515.4496 -515.4496 1.9147795e-08 1.0072921e-08 1.9160236e-08 2.8210228e-08 -515.4496 0 Loop time of 0.943032 on 1 procs for 805 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.440070731 -515.449601354 -515.449601354 Force two-norm initial, final = 1.35357 2.93085e-11 Force max component initial, final = 1.26106 2.22876e-11 Final line search alpha, max atom move = 1 2.22876e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79288 | 0.79288 | 0.79288 | 0.0 | 84.08 Neigh | 0.050459 | 0.050459 | 0.050459 | 0.0 | 5.35 Comm | 0.026944 | 0.026944 | 0.026944 | 0.0 | 2.86 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.08 Other | | 0.07183 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89255 -515.32105 -515.32105 491.29521 -114.93096 -137.71379 1726.5304 -515.32105 0 89300 -515.33141 -515.33141 285.73966 477.04837 150.58217 229.58845 -515.33141 0 89400 -515.33174 -515.33174 2.108656 -6.4632066 11.644708 1.1444664 -515.33174 0 89500 -515.33175 -515.33175 -0.043768799 -0.94003942 0.53020898 0.27852404 -515.33175 0 89600 -515.33175 -515.33175 -0.34132446 -0.58361399 -0.19751852 -0.24284086 -515.33175 0 89700 -515.33175 -515.33175 0.014913825 0.016015172 0.0055055275 0.023220776 -515.33175 0 89800 -515.33175 -515.33175 0.0003245142 0.00031464165 0.00027178855 0.00038711239 -515.33175 0 89900 -515.33175 -515.33175 2.0098322e-06 2.5952244e-06 2.0276697e-06 1.4066023e-06 -515.33175 0 89951 -515.33175 -515.33175 6.2940519e-08 -2.8429111e-07 1.079066e-06 -6.0595335e-07 -515.33175 0 Loop time of 0.816689 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.32105324 -515.331749195 -515.331749195 Force two-norm initial, final = 1.44986 1.14718e-09 Force max component initial, final = 1.3649 8.53476e-10 Final line search alpha, max atom move = 1 8.53476e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68171 | 0.68171 | 0.68171 | 0.0 | 83.47 Neigh | 0.0487 | 0.0487 | 0.0487 | 0.0 | 5.96 Comm | 0.023567 | 0.023567 | 0.023567 | 0.0 | 2.89 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.08 Other | | 0.06187 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89951 -515.21102 -515.21102 496.0718 -160.37844 -74.393737 1722.9876 -515.21102 0 90000 -515.22091 -515.22091 258.79095 289.78234 272.74393 213.84658 -515.22091 0 90100 -515.22124 -515.22124 2.1267433 5.9988256 1.8902025 -1.5087982 -515.22124 0 90200 -515.22125 -515.22125 1.5021948 2.1948429 3.1285864 -0.81684485 -515.22125 0 90300 -515.22125 -515.22125 1.2253194 1.7849295 2.298681 -0.40765234 -515.22125 0 90400 -515.22125 -515.22125 0.13015814 0.093456538 0.079709261 0.21730861 -515.22125 0 90500 -515.22125 -515.22125 0.013249644 0.011285103 -0.0078590752 0.036322903 -515.22125 0 90600 -515.22125 -515.22125 0.00061546411 0.00086339646 0.0012827137 -0.00029971778 -515.22125 0 90700 -515.22125 -515.22125 -3.5108779e-08 1.1008173e-07 -1.2905884e-08 -2.0250218e-07 -515.22125 0 90800 -515.22125 -515.22125 -4.1974737e-08 -3.7777791e-08 -5.9528424e-08 -2.8617995e-08 -515.22125 0 90874 -515.22125 -515.22125 9.5868401e-10 2.264779e-09 1.7077755e-08 -1.6466482e-08 -515.22125 0 Loop time of 1.0624 on 1 procs for 923 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.211017396 -515.221247636 -515.221247636 Force two-norm initial, final = 1.44535 1.90751e-11 Force max component initial, final = 1.36277 1.35133e-11 Final line search alpha, max atom move = 1 1.35133e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90991 | 0.90991 | 0.90991 | 0.0 | 85.65 Neigh | 0.03783 | 0.03783 | 0.03783 | 0.0 | 3.56 Comm | 0.029737 | 0.029737 | 0.029737 | 0.0 | 2.80 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.08 Other | | 0.08381 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90874 -515.11327 -515.11327 485.45056 -82.623833 -110.78838 1649.7639 -515.11327 0 90900 -515.12143 -515.12143 112.34849 140.88342 -27.727799 223.88986 -515.12143 0 91000 -515.12189 -515.12189 47.943115 55.177901 49.735284 38.916159 -515.12189 0 91100 -515.1219 -515.1219 3.5550255 7.7609942 1.3848121 1.5192703 -515.1219 0 91200 -515.1219 -515.1219 0.30401554 0.77243106 0.48696223 -0.34734668 -515.1219 0 91300 -515.1219 -515.1219 0.047710735 -0.20431323 0.46608708 -0.11864165 -515.1219 0 91400 -515.1219 -515.1219 -0.029031527 -0.0022776083 -0.048395378 -0.036421595 -515.1219 0 91500 -515.1219 -515.1219 0.00012858917 0.0015702258 -0.0021000005 0.00091554223 -515.1219 0 91600 -515.1219 -515.1219 2.2682545e-07 -4.0281695e-06 -2.8336756e-06 7.5423215e-06 -515.1219 0 91601 -515.1219 -515.1219 -0.00025408938 -1.8237588e-05 -0.00043039774 -0.00031363281 -515.1219 0 Loop time of 0.901682 on 1 procs for 727 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.113265531 -515.121895899 -515.121895899 Force two-norm initial, final = 1.3803 4.83441e-07 Force max component initial, final = 1.30545 3.40709e-07 Final line search alpha, max atom move = 1 3.40709e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76043 | 0.76043 | 0.76043 | 0.0 | 84.33 Neigh | 0.043205 | 0.043205 | 0.043205 | 0.0 | 4.79 Comm | 0.025764 | 0.025764 | 0.025764 | 0.0 | 2.86 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.09 Other | | 0.07133 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91601 -515.02903 -515.02903 425.20563 -125.24494 -100.83801 1501.6999 -515.02903 0 91700 -515.03587 -515.03587 24.551004 30.043511 26.564785 17.044716 -515.03587 0 91800 -515.03589 -515.03589 0.55314616 -1.2368974 0.35629814 2.5400378 -515.03589 0 91900 -515.03589 -515.03589 0.09404666 0.28984359 0.11328195 -0.12098555 -515.03589 0 91928 -515.03589 -515.03589 0.10117146 0.085423965 0.29324614 -0.075155734 -515.03589 0 Loop time of 0.460321 on 1 procs for 327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.029027412 -515.03589017 -515.03589017 Force two-norm initial, final = 1.2589 0.000281002 Force max component initial, final = 1.18875 0.000232208 Final line search alpha, max atom move = 1 0.000232208 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35765 | 0.35765 | 0.35765 | 0.0 | 77.70 Neigh | 0.052777 | 0.052777 | 0.052777 | 0.0 | 11.47 Comm | 0.014544 | 0.014544 | 0.014544 | 0.0 | 3.16 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.09 Other | | 0.03489 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91928 -514.9563 -514.9563 265.91093 -362.10188 -111.17122 1271.0059 -514.9563 0 92000 -514.96122 -514.96122 3.1690213 3.5866661 2.0912875 3.8291102 -514.96122 0 92100 -514.96125 -514.96125 -3.2902358 18.595296 -26.864703 -1.6013002 -514.96125 0 92200 -514.96125 -514.96125 0.88303375 -0.27053557 1.2277809 1.6918559 -514.96125 0 92300 -514.96125 -514.96125 -0.46299833 -0.56819866 -0.84470426 0.023907936 -514.96125 0 92400 -514.96125 -514.96125 0.00033339399 -0.00038069219 0.027270306 -0.025889432 -514.96125 0 92500 -514.96125 -514.96125 0.012568457 0.014024196 0.012560091 0.011121085 -514.96125 0 92600 -514.96125 -514.96125 -0.0038676068 -0.012853775 0.00024221064 0.0010087435 -514.96125 0 92700 -514.96125 -514.96125 1.4638046e-05 1.9928557e-05 1.8292267e-05 5.6933141e-06 -514.96125 0 92800 -514.96125 -514.96125 3.3423041e-08 -2.316415e-09 4.5836437e-08 5.6749103e-08 -514.96125 0 92900 -514.96125 -514.96125 4.0676741e-09 1.3961973e-09 2.6229206e-09 8.1839045e-09 -514.96125 0 92921 -514.96125 -514.96125 -1.1050006e-09 1.1184016e-09 -1.9963648e-09 -2.4370386e-09 -514.96125 0 Loop time of 1.11496 on 1 procs for 993 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.956300152 -514.961252683 -514.961252683 Force two-norm initial, final = 1.10331 3.69687e-12 Force max component initial, final = 1.00645 1.92951e-12 Final line search alpha, max atom move = 1 1.92951e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97033 | 0.97033 | 0.97033 | 0.0 | 87.03 Neigh | 0.023296 | 0.023296 | 0.023296 | 0.0 | 2.09 Comm | 0.030691 | 0.030691 | 0.030691 | 0.0 | 2.75 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.09 Other | | 0.08943 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 45 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92921 -514.89383 -514.89383 199.4082 -317.19474 -131.49955 1046.9189 -514.89383 0 93000 -514.89732 -514.89732 4.8991417 3.3641127 4.8576094 6.475703 -514.89732 0 93100 -514.89733 -514.89733 -0.40664299 -0.63851895 -0.37604447 -0.20536554 -514.89733 0 93200 -514.89734 -514.89734 0.056831055 0.06662736 0.027065456 0.076800348 -514.89734 0 93300 -514.89734 -514.89734 0.012450086 0.0047779061 0.0042742365 0.028298117 -514.89734 0 93400 -514.89734 -514.89734 4.1888793e-06 2.6844441e-05 1.1837025e-05 -2.6114828e-05 -514.89734 0 93500 -514.89734 -514.89734 -1.4314514e-08 -6.5561652e-09 -1.8931203e-08 -1.7456175e-08 -514.89734 0 93532 -514.89734 -514.89734 1.3114244e-08 2.6376376e-08 -2.2874723e-10 1.3195101e-08 -514.89734 0 Loop time of 0.699571 on 1 procs for 611 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.893831279 -514.897335002 -514.897335002 Force two-norm initial, final = 0.918296 2.66908e-11 Force max component initial, final = 0.829176 2.08965e-11 Final line search alpha, max atom move = 1 2.08965e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59122 | 0.59122 | 0.59122 | 0.0 | 84.51 Neigh | 0.031906 | 0.031906 | 0.031906 | 0.0 | 4.56 Comm | 0.020329 | 0.020329 | 0.020329 | 0.0 | 2.91 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.09 Other | | 0.0554 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93532 -514.84268 -514.84268 177.26939 -240.76261 -100.5655 873.13626 -514.84268 0 93600 -514.84503 -514.84503 2.445724 17.049407 14.624702 -24.336936 -514.84503 0 93700 -514.84505 -514.84505 -1.4448818 -3.5480048 -0.033249152 -0.75339153 -514.84505 0 93800 -514.84506 -514.84506 -0.9644095 -3.0867383 -1.1520273 1.3455371 -514.84506 0 93900 -514.84506 -514.84506 0.021484897 -0.61561007 0.30563025 0.37443451 -514.84506 0 94000 -514.84506 -514.84506 0.0035325 0.0056689574 -0.0017310014 0.006659544 -514.84506 0 94100 -514.84506 -514.84506 6.4647523e-05 5.9657635e-05 0.00011688653 1.739841e-05 -514.84506 0 94200 -514.84506 -514.84506 9.1507965e-08 -4.0821572e-08 6.9701965e-07 -3.8167419e-07 -514.84506 0 94258 -514.84506 -514.84506 -1.0865689e-07 2.3659269e-07 -2.4116736e-07 -3.2139598e-07 -514.84506 0 Loop time of 0.794793 on 1 procs for 726 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.842681276 -514.8450556 -514.8450556 Force two-norm initial, final = 0.758915 3.77465e-10 Force max component initial, final = 0.691655 2.54571e-10 Final line search alpha, max atom move = 1 2.54571e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67674 | 0.67674 | 0.67674 | 0.0 | 85.15 Neigh | 0.03285 | 0.03285 | 0.03285 | 0.0 | 4.13 Comm | 0.022491 | 0.022491 | 0.022491 | 0.0 | 2.83 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.08 Other | | 0.06192 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94258 -514.80377 -514.80377 138.59986 -170.28036 -83.095439 669.17538 -514.80377 0 94300 -514.80511 -514.80511 -9.6719116 -0.18983373 -21.258738 -7.5671634 -514.80511 0 94400 -514.80515 -514.80515 -0.36170927 -1.391647 1.7585379 -1.4520187 -514.80515 0 94500 -514.80515 -514.80515 0.04724432 0.47815141 -0.34152257 0.0051041232 -514.80515 0 94600 -514.80515 -514.80515 0.0036798599 -0.019448285 -0.31163454 0.34212241 -514.80515 0 94700 -514.80516 -514.80516 -0.056014395 0.042920645 -0.19499817 -0.015965664 -514.80516 0 94800 -514.80516 -514.80516 -0.0019975481 -0.0020232543 -0.0027894316 -0.0011799583 -514.80516 0 94900 -514.80516 -514.80516 -0.0026848632 -0.0046797841 -0.0013284292 -0.0020463764 -514.80516 0 95000 -514.80516 -514.80516 -5.285721e-05 0.00017572072 -7.8662868e-05 -0.00025562948 -514.80516 0 95100 -514.80516 -514.80516 -1.2962428e-08 4.6329132e-08 -4.915808e-08 -3.6058335e-08 -514.80516 0 95137 -514.80516 -514.80516 3.3430658e-08 8.6501486e-08 -1.4878994e-07 1.6258043e-07 -514.80516 0 Loop time of 0.962865 on 1 procs for 879 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.803766123 -514.805155012 -514.805155012 Force two-norm initial, final = 0.579237 1.98052e-10 Force max component initial, final = 0.530167 1.28799e-10 Final line search alpha, max atom move = 1 1.28799e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82673 | 0.82673 | 0.82673 | 0.0 | 85.86 Neigh | 0.031408 | 0.031408 | 0.031408 | 0.0 | 3.26 Comm | 0.027447 | 0.027447 | 0.027447 | 0.0 | 2.85 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.09 Other | | 0.07622 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95137 -514.77731 -514.77731 95.691645 -100.53279 -68.641512 456.24924 -514.77731 0 95200 -514.77796 -514.77796 -7.5495614 0.31427418 -11.250603 -11.712355 -514.77796 0 95300 -514.77796 -514.77796 0.33874498 3.068046 -0.76042561 -1.2913855 -514.77796 0 95400 -514.77796 -514.77796 0.040816357 1.6694527 0.59315547 -2.1401592 -514.77796 0 95500 -514.77796 -514.77796 -0.006901691 0.044299197 -0.067391523 0.0023872535 -514.77796 0 95600 -514.77796 -514.77796 0.03033758 0.020045331 0.0083388109 0.062628597 -514.77796 0 95621 -514.77796 -514.77796 0.0060649452 0.016243294 0.014662833 -0.012711292 -514.77796 0 Loop time of 0.547164 on 1 procs for 484 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.777310026 -514.777960345 -514.777960345 Force two-norm initial, final = 0.393499 2.97188e-05 Force max component initial, final = 0.361515 1.2872e-05 Final line search alpha, max atom move = 1 1.2872e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46722 | 0.46722 | 0.46722 | 0.0 | 85.39 Neigh | 0.019979 | 0.019979 | 0.019979 | 0.0 | 3.65 Comm | 0.015729 | 0.015729 | 0.015729 | 0.0 | 2.87 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.09 Other | | 0.04364 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95621 -514.76343 -514.76343 50.574637 -31.863573 -56.118281 239.70576 -514.76343 0 95700 -514.76362 -514.76362 -6.7811982 0.73388286 -15.932952 -5.1445252 -514.76362 0 95800 -514.76362 -514.76362 0.030033067 1.623246 -1.5232161 -0.009930684 -514.76362 0 95900 -514.76362 -514.76362 0.33933745 -0.17884026 1.3911408 -0.19428819 -514.76362 0 96000 -514.76362 -514.76362 -0.061789242 0.004218116 -0.091320899 -0.098264943 -514.76362 0 96100 -514.76362 -514.76362 -1.4604296e-05 -1.8767755e-05 -5.033074e-06 -2.001206e-05 -514.76362 0 96200 -514.76362 -514.76362 -9.7497735e-09 -1.8728833e-06 1.073744e-06 7.6989003e-07 -514.76362 0 96300 -514.76362 -514.76362 -9.7222004e-09 8.1463981e-09 -2.940954e-08 -7.903459e-09 -514.76362 0 96319 -514.76362 -514.76362 -1.7238121e-09 -1.0153676e-09 -9.1273717e-10 -3.2433317e-09 -514.76362 0 Loop time of 0.782915 on 1 procs for 698 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.76343156 -514.763619206 -514.763619206 Force two-norm initial, final = 0.207263 5.27864e-12 Force max component initial, final = 0.18995 2.57005e-12 Final line search alpha, max atom move = 1 2.57005e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6809 | 0.6809 | 0.6809 | 0.0 | 86.97 Neigh | 0.015687 | 0.015687 | 0.015687 | 0.0 | 2.00 Comm | 0.021815 | 0.021815 | 0.021815 | 0.0 | 2.79 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.08 Other | | 0.06373 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96319 -514.76217 -514.76217 5.004359 35.856429 -44.65933 23.815977 -514.76217 0 96400 -514.76218 -514.76218 1.8996589 0.79414832 4.245289 0.65953937 -514.76218 0 96500 -514.76218 -514.76218 -0.067164319 -0.40148302 0.59990991 -0.39991984 -514.76218 0 96595 -514.76218 -514.76218 -0.011533999 0.012072931 0.12945642 -0.17613135 -514.76218 0 Loop time of 0.302984 on 1 procs for 276 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.762169645 -514.762181967 -514.762181967 Force two-norm initial, final = 0.0519061 0.000233942 Force max component initial, final = 0.0353909 0.000139577 Final line search alpha, max atom move = 1 0.000139577 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26714 | 0.26714 | 0.26714 | 0.0 | 88.17 Neigh | 0.0021012 | 0.0021012 | 0.0021012 | 0.0 | 0.69 Comm | 0.0083485 | 0.0083485 | 0.0083485 | 0.0 | 2.76 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.09 Other | | 0.0251 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96595 -514.77352 -514.77352 -39.380368 103.18362 -33.2737 -188.05103 -514.77352 0 96600 -514.77361 -514.77361 -40.100613 41.015236 -66.685842 -94.631233 -514.77361 0 96700 -514.77364 -514.77364 1.2453274 -3.9693274 -1.8370319 9.5423414 -514.77364 0 96800 -514.77364 -514.77364 -0.41576532 0.16099007 -2.4921678 1.0838818 -514.77364 0 96900 -514.77364 -514.77364 -1.2635625 -1.0514299 -2.081257 -0.65800062 -514.77364 0 97000 -514.77364 -514.77364 -0.0019044266 -0.18285641 0.26832921 -0.09118608 -514.77364 0 97100 -514.77364 -514.77364 0.00014803887 0.014312647 -0.042618656 0.028750126 -514.77364 0 97200 -514.77364 -514.77364 -0.0084676289 -0.017122381 -0.011704657 0.0034241518 -514.77364 0 97205 -514.77364 -514.77364 0.0052136079 0.0072359154 0.0049888664 0.003416042 -514.77364 0 Loop time of 0.649515 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.77351893 -514.773642213 -514.773642213 Force two-norm initial, final = 0.179705 9.66199e-06 Force max component initial, final = 0.149024 5.73377e-06 Final line search alpha, max atom move = 1 5.73377e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56334 | 0.56334 | 0.56334 | 0.0 | 86.73 Neigh | 0.014714 | 0.014714 | 0.014714 | 0.0 | 2.27 Comm | 0.018397 | 0.018397 | 0.018397 | 0.0 | 2.83 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.08 Other | | 0.05238 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97205 -514.79743 -514.79743 -80.955382 170.66947 -21.567276 -391.96834 -514.79743 0 97300 -514.79794 -514.79794 12.956567 35.058468 8.3504081 -4.5391737 -514.79794 0 97400 -514.79794 -514.79794 0.19773609 1.7560304 -0.65369264 -0.50912949 -514.79794 0 97500 -514.79794 -514.79794 0.64209301 0.91769801 0.67097532 0.33760572 -514.79794 0 97600 -514.79794 -514.79794 0.006489127 -0.077310273 0.17800328 -0.08122563 -514.79794 0 97700 -514.79794 -514.79794 -0.00032201092 -0.00031562754 -0.00040243748 -0.00024796775 -514.79794 0 97800 -514.79794 -514.79794 6.6511317e-06 4.6398747e-06 5.9162993e-06 9.397221e-06 -514.79794 0 97900 -514.79794 -514.79794 1.0485679e-08 -2.110004e-07 5.1149029e-07 -2.6903285e-07 -514.79794 0 98000 -514.79794 -514.79794 6.6492891e-09 -1.4722427e-09 1.1496535e-08 9.9235754e-09 -514.79794 0 98100 -514.79794 -514.79794 6.8951358e-09 1.0721609e-09 4.8511067e-09 1.476214e-08 -514.79794 0 98164 -514.79794 -514.79794 2.809188e-09 2.4659363e-09 -1.6766971e-09 7.6383248e-09 -514.79794 0 Loop time of 1.03243 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.797428857 -514.797939611 -514.797939611 Force two-norm initial, final = 0.355192 8.45803e-12 Force max component initial, final = 0.310611 6.05314e-12 Final line search alpha, max atom move = 1 6.05314e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89166 | 0.89166 | 0.89166 | 0.0 | 86.37 Neigh | 0.026994 | 0.026994 | 0.026994 | 0.0 | 2.61 Comm | 0.029318 | 0.029318 | 0.029318 | 0.0 | 2.84 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.09 Other | | 0.08337 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98164 -514.83377 -514.83377 -118.14713 238.83302 -8.334233 -584.94017 -514.83377 0 98200 -514.83487 -514.83487 -16.456817 -28.773423 -29.552206 8.9551784 -514.83487 0 98300 -514.83492 -514.83492 -8.690081 -8.7107558 -25.758514 8.3990265 -514.83492 0 98400 -514.83493 -514.83493 0.17348159 0.22595548 0.4958982 -0.2014089 -514.83493 0 98500 -514.83493 -514.83493 -0.10261985 -0.13784095 -0.12791944 -0.042099157 -514.83493 0 98600 -514.83493 -514.83493 -0.00024090209 0.00049644362 0.00042067663 -0.0016398265 -514.83493 0 98700 -514.83493 -514.83493 -5.2067952e-06 1.4296389e-05 -8.3058899e-06 -2.1610885e-05 -514.83493 0 98800 -514.83493 -514.83493 -1.7070434e-07 -2.3313166e-08 -2.4108156e-07 -2.4771831e-07 -514.83493 0 98850 -514.83493 -514.83493 3.6755979e-09 3.3777585e-09 9.7598928e-09 -2.1108577e-09 -514.83493 0 Loop time of 0.843967 on 1 procs for 686 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.83377269 -514.834926309 -514.834926309 Force two-norm initial, final = 0.524864 1.47164e-11 Force max component initial, final = 0.463496 7.73298e-12 Final line search alpha, max atom move = 1 7.73298e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70498 | 0.70498 | 0.70498 | 0.0 | 83.53 Neigh | 0.049164 | 0.049164 | 0.049164 | 0.0 | 5.83 Comm | 0.024266 | 0.024266 | 0.024266 | 0.0 | 2.88 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.08 Other | | 0.06474 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98850 -514.88224 -514.88224 -139.33255 322.79051 8.1727049 -748.96087 -514.88224 0 98900 -514.88418 -514.88418 7.6800447 3.9916446 2.6175238 16.430966 -514.88418 0 99000 -514.88422 -514.88422 2.9123729 0.6908372 2.6558699 5.3904117 -514.88422 0 99100 -514.88422 -514.88422 0.34112193 2.459622 -0.95914755 -0.47710869 -514.88422 0 99200 -514.88422 -514.88422 0.8662324 0.11544725 2.9452051 -0.46195517 -514.88422 0 99300 -514.88422 -514.88422 -0.21445753 -0.20263082 -0.25468434 -0.18605743 -514.88422 0 99392 -514.88422 -514.88422 -0.017530586 -0.020382599 -0.036030905 0.0038217471 -514.88422 0 Loop time of 0.629064 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.882242279 -514.884221139 -514.884221139 Force two-norm initial, final = 0.678266 3.38925e-05 Force max component initial, final = 0.593398 2.85445e-05 Final line search alpha, max atom move = 1 2.85445e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52505 | 0.52505 | 0.52505 | 0.0 | 83.47 Neigh | 0.035338 | 0.035338 | 0.035338 | 0.0 | 5.62 Comm | 0.018433 | 0.018433 | 0.018433 | 0.0 | 2.93 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.08 Other | | 0.04963 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99392 -514.94228 -514.94228 -195.6595 329.10184 23.50136 -939.5817 -514.94228 0 99400 -514.94464 -514.94464 -12.016106 -69.754775 51.695372 -17.988915 -514.94464 0 99500 -514.94546 -514.94546 -8.1230052 -6.9375972 -9.6841467 -7.7472717 -514.94546 0 99600 -514.94546 -514.94546 -1.5016241 -1.2096587 -0.46410499 -2.8311088 -514.94546 0 99700 -514.94546 -514.94546 -0.49912769 -0.36166354 -0.29892898 -0.83679055 -514.94546 0 99800 -514.94547 -514.94547 0.051677642 -0.022952 0.021749271 0.15623565 -514.94547 0 99881 -514.94547 -514.94547 0.0093790045 0.022582918 0.029422872 -0.023868778 -514.94547 0 Loop time of 0.552624 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.942275477 -514.945465078 -514.945465078 Force two-norm initial, final = 0.829038 4.9031e-05 Force max component initial, final = 0.744328 2.33048e-05 Final line search alpha, max atom move = 1 2.33048e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4621 | 0.4621 | 0.4621 | 0.0 | 83.62 Neigh | 0.029833 | 0.029833 | 0.029833 | 0.0 | 5.40 Comm | 0.01644 | 0.01644 | 0.01644 | 0.0 | 2.97 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.08 Other | | 0.04367 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99881 -515.01604 -515.01604 -330.20717 228.42003 33.214811 -1252.2563 -515.01604 0 99900 -515.02066 -515.02066 254.54474 101.56567 458.32685 203.74169 -515.02066 0 100000 -515.0213 -515.0213 1.3441388 -20.527538 24.351243 0.20871076 -515.0213 0 100100 -515.02131 -515.02131 1.6825972 5.266112 -3.8942965 3.6759762 -515.02131 0 100200 -515.02132 -515.02132 -1.0940314 0.37103474 -0.74102045 -2.9121084 -515.02132 0 100300 -515.02132 -515.02132 -0.27855374 -0.86226615 -0.63634602 0.66295095 -515.02132 0 100400 -515.02132 -515.02132 -0.34039478 -0.39227218 -0.51637112 -0.11254103 -515.02132 0 100500 -515.02132 -515.02132 -0.0058543443 -0.01071873 -0.010528865 0.0036845627 -515.02132 0 100600 -515.02132 -515.02132 -0.00073951475 -0.0027137359 -0.0019491037 0.0024442954 -515.02132 0 100700 -515.02132 -515.02132 -3.8598929e-05 -3.1388956e-05 -4.0770311e-05 -4.363752e-05 -515.02132 0 100800 -515.02132 -515.02132 -1.0501584e-08 -4.1179977e-09 -1.1285354e-08 -1.6101401e-08 -515.02132 0 100888 -515.02132 -515.02132 -1.4884604e-09 -2.084832e-09 -1.5866298e-09 -7.9391958e-10 -515.02132 0 Loop time of 1.08723 on 1 procs for 1007 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.01604419 -515.02131578 -515.02131578 Force two-norm initial, final = 1.05432 2.7645e-12 Force max component initial, final = 0.991835 1.65057e-12 Final line search alpha, max atom move = 1 1.65057e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94522 | 0.94522 | 0.94522 | 0.0 | 86.94 Neigh | 0.022529 | 0.022529 | 0.022529 | 0.0 | 2.07 Comm | 0.030468 | 0.030468 | 0.030468 | 0.0 | 2.80 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.09 Other | | 0.08785 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100888 -515.10793 -515.10793 -492.0871 43.052396 47.456795 -1566.7705 -515.10793 0 100900 -515.11414 -515.11414 -169.45122 -496.89993 -96.756977 85.303257 -515.11414 0 101000 -515.11567 -515.11567 -5.4989966 1.5042893 2.0976332 -20.098912 -515.11567 0 101100 -515.11568 -515.11568 -3.5984331 -1.5129095 -6.3585402 -2.9238494 -515.11568 0 101200 -515.11568 -515.11568 -2.8910569 -4.1776534 -2.4431959 -2.0523214 -515.11568 0 101300 -515.11568 -515.11568 0.043311003 -0.009392061 0.12613484 0.013190233 -515.11568 0 101400 -515.11568 -515.11568 -0.0043545355 -0.12780696 0.0069228083 0.10782054 -515.11568 0 101500 -515.11568 -515.11568 -0.00193394 -0.039185682 0.018862964 0.014520899 -515.11568 0 101600 -515.11568 -515.11568 2.1318225e-05 0.00018340139 -0.00014238033 2.2933617e-05 -515.11568 0 101630 -515.11568 -515.11568 -9.4399945e-06 -1.6098959e-05 -5.8973707e-06 -6.3236536e-06 -515.11568 0 Loop time of 0.836032 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.107931094 -515.11567847 -515.11567847 Force two-norm initial, final = 1.29278 6.33982e-08 Force max component initial, final = 1.24053 1.31754e-08 Final line search alpha, max atom move = 1 1.31754e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71229 | 0.71229 | 0.71229 | 0.0 | 85.20 Neigh | 0.032793 | 0.032793 | 0.032793 | 0.0 | 3.92 Comm | 0.023731 | 0.023731 | 0.023731 | 0.0 | 2.84 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.08 Other | | 0.06637 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101630 -515.22156 -515.22156 -553.19008 -47.982523 86.385109 -1697.9728 -515.22156 0 101700 -515.23054 -515.23054 -135.04899 -77.431448 -179.74295 -147.97257 -515.23054 0 101800 -515.2308 -515.2308 -2.8702299 -1.3565243 -3.4138636 -3.8403018 -515.2308 0 101900 -515.2308 -515.2308 0.29512144 -0.33880914 0.7843883 0.43978517 -515.2308 0 102000 -515.2308 -515.2308 0.012119848 0.044902676 -0.012835404 0.0042922711 -515.2308 0 102100 -515.2308 -515.2308 -0.00015266571 -0.0012719624 -0.00026429896 0.0010782642 -515.2308 0 102200 -515.2308 -515.2308 -0.00017656941 -0.00054551066 5.5406e-05 -3.960358e-05 -515.2308 0 102300 -515.2308 -515.2308 -9.4885605e-06 -1.6657132e-05 -2.2880382e-06 -9.520511e-06 -515.2308 0 102400 -515.2308 -515.2308 2.0403721e-09 -1.0567606e-07 7.125586e-08 4.0541319e-08 -515.2308 0 102482 -515.2308 -515.2308 -7.3770042e-09 -1.9717515e-08 -3.2173745e-09 8.0387651e-10 -515.2308 0 Loop time of 0.979561 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.221556629 -515.23080227 -515.23080227 Force two-norm initial, final = 1.40456 1.60362e-11 Force max component initial, final = 1.34378 1.55963e-11 Final line search alpha, max atom move = 1 1.55963e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81494 | 0.81494 | 0.81494 | 0.0 | 83.19 Neigh | 0.060058 | 0.060058 | 0.060058 | 0.0 | 6.13 Comm | 0.02861 | 0.02861 | 0.02861 | 0.0 | 2.92 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.08 Other | | 0.07497 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102482 -515.35284 -515.35284 -494.51927 100.13153 112.0598 -1695.7491 -515.35284 0 102500 -515.36091 -515.36091 29.329804 155.53329 -52.302087 -15.241794 -515.36091 0 102600 -515.36261 -515.36261 35.537306 26.440861 40.175434 39.995621 -515.36261 0 102700 -515.36262 -515.36262 0.36615565 -1.3466286 4.2302126 -1.7851171 -515.36262 0 102800 -515.36262 -515.36262 1.4400748 1.1905018 0.89230249 2.2374201 -515.36262 0 102900 -515.36262 -515.36262 0.5182349 0.72839133 0.35195886 0.47435452 -515.36262 0 103000 -515.36262 -515.36262 0.52646396 -0.024556895 1.0289606 0.57498822 -515.36262 0 103100 -515.36262 -515.36262 0.030679254 0.002598603 0.013358241 0.076080918 -515.36262 0 103200 -515.36262 -515.36262 -0.0064442961 -0.0068483381 -0.0081564642 -0.0043280859 -515.36262 0 103300 -515.36262 -515.36262 -7.298533e-06 -5.8449639e-06 -7.009945e-06 -9.0406902e-06 -515.36262 0 103400 -515.36262 -515.36262 -2.3648376e-09 -1.5876679e-08 -3.3261599e-08 4.2043766e-08 -515.36262 0 103477 -515.36262 -515.36262 -2.2116857e-09 -3.1669993e-09 -2.9030772e-09 -5.6498065e-10 -515.36262 0 Loop time of 1.15709 on 1 procs for 995 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.352839431 -515.362618688 -515.362618688 Force two-norm initial, final = 1.41098 3.72766e-12 Force max component initial, final = 1.34135 2.50373e-12 Final line search alpha, max atom move = 1 2.50373e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9763 | 0.9763 | 0.9763 | 0.0 | 84.38 Neigh | 0.055587 | 0.055587 | 0.055587 | 0.0 | 4.80 Comm | 0.033171 | 0.033171 | 0.033171 | 0.0 | 2.87 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.08 Other | | 0.09088 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103477 -515.49512 -515.49512 -436.96717 202.64112 120.99581 -1634.5384 -515.49512 0 103500 -515.50376 -515.50376 52.64251 43.189095 62.714625 52.023811 -515.50376 0 103600 -515.50477 -515.50477 0.35315269 2.3777489 0.62511909 -1.9434099 -515.50477 0 103700 -515.50478 -515.50478 -1.0808131 -0.53152517 -1.7194468 -0.99146728 -515.50478 0 103800 -515.50478 -515.50478 0.045233088 0.24753158 0.037071887 -0.14890421 -515.50478 0 103900 -515.50478 -515.50478 0.015763753 -0.048063986 0.056007873 0.039347371 -515.50478 0 104000 -515.50478 -515.50478 0.00023468215 0.00022458722 0.00027734397 0.00020211526 -515.50478 0 104088 -515.50478 -515.50478 1.1233051e-06 6.8958585e-07 1.7310346e-06 9.492948e-07 -515.50478 0 Loop time of 0.672666 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.495124414 -515.504779212 -515.504779212 Force two-norm initial, final = 1.37342 6.99347e-09 Force max component initial, final = 1.29235 1.36807e-09 Final line search alpha, max atom move = 1 1.36807e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57507 | 0.57507 | 0.57507 | 0.0 | 85.49 Neigh | 0.026413 | 0.026413 | 0.026413 | 0.0 | 3.93 Comm | 0.018764 | 0.018764 | 0.018764 | 0.0 | 2.79 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.08 Other | | 0.05174 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104088 -515.63996 -515.63996 -316.79431 309.59492 216.69976 -1476.6776 -515.63996 0 104100 -515.64673 -515.64673 63.840048 4.7331249 323.4807 -136.69368 -515.64673 0 104200 -515.64828 -515.64828 -67.195713 -93.727762 -61.161835 -46.697541 -515.64828 0 104300 -515.6484 -515.6484 -0.63867761 -0.39559248 0.043421595 -1.5638619 -515.6484 0 104400 -515.64841 -515.64841 0.29277155 0.50808997 0.06057921 0.30964546 -515.64841 0 104500 -515.64841 -515.64841 -0.00078381415 -0.020970369 0.016034534 0.0025843923 -515.64841 0 104600 -515.64841 -515.64841 0.0013362948 0.0086766918 -0.0095888143 0.0049210069 -515.64841 0 104700 -515.64841 -515.64841 0.00011424363 7.3831421e-05 0.0001892986 7.9600861e-05 -515.64841 0 104800 -515.64841 -515.64841 2.8288668e-08 5.094812e-08 6.0379385e-09 2.7879945e-08 -515.64841 0 104900 -515.64841 -515.64841 -2.0600424e-08 -3.0753827e-08 -5.9190441e-08 2.8142996e-08 -515.64841 0 104931 -515.64841 -515.64841 2.2098613e-08 2.394869e-08 1.3882541e-08 2.8464608e-08 -515.64841 0 Loop time of 0.98383 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.639956113 -515.648405467 -515.648405467 Force two-norm initial, final = 1.27076 3.14879e-11 Force max component initial, final = 1.16707 2.25021e-11 Final line search alpha, max atom move = 1 2.25021e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82405 | 0.82405 | 0.82405 | 0.0 | 83.76 Neigh | 0.053513 | 0.053513 | 0.053513 | 0.0 | 5.44 Comm | 0.028651 | 0.028651 | 0.028651 | 0.0 | 2.91 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.08 Other | | 0.07661 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104931 -515.77691 -515.77691 -246.52113 297.19205 249.13874 -1285.8942 -515.77691 0 105000 -515.78337 -515.78337 58.397805 46.735832 61.191685 67.265898 -515.78337 0 105100 -515.78356 -515.78356 -0.7933655 0.20745539 5.9235348 -8.5110867 -515.78356 0 105200 -515.78356 -515.78356 -2.1574152 -3.8649316 -2.0383399 -0.568974 -515.78356 0 105299 -515.78356 -515.78356 0.067788789 0.07363873 0.12395596 0.005771675 -515.78356 0 Loop time of 0.430875 on 1 procs for 368 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.776911116 -515.783561534 -515.783561534 Force two-norm initial, final = 1.12156 0.000180109 Force max component initial, final = 1.01599 9.79102e-05 Final line search alpha, max atom move = 1 9.79102e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34812 | 0.34812 | 0.34812 | 0.0 | 80.79 Neigh | 0.037702 | 0.037702 | 0.037702 | 0.0 | 8.75 Comm | 0.01306 | 0.01306 | 0.01306 | 0.0 | 3.03 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.08 Other | | 0.03157 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105299 -515.89541 -515.89541 -247.87739 72.484706 293.70391 -1109.8208 -515.89541 0 105300 -515.89563 -515.89563 244.58362 254.74728 300.09271 178.91086 -515.89563 0 105400 -515.89998 -515.89998 91.46711 177.4367 -10.695389 107.66002 -515.89998 0 105500 -515.90003 -515.90003 -0.73307934 -1.4441822 -0.38596993 -0.36908587 -515.90003 0 105600 -515.90003 -515.90003 -0.1175534 0.26619858 -0.33299492 -0.28586387 -515.90003 0 105700 -515.90003 -515.90003 -0.23303103 -0.18778337 0.0063080049 -0.51761774 -515.90003 0 105729 -515.90003 -515.90003 -0.036521466 -0.068438441 0.0064052014 -0.047531159 -515.90003 0 Loop time of 0.507339 on 1 procs for 430 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.895406857 -515.900034644 -515.900034644 Force two-norm initial, final = 0.957948 6.79565e-05 Force max component initial, final = 0.876679 5.40462e-05 Final line search alpha, max atom move = 1 5.40462e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41903 | 0.41903 | 0.41903 | 0.0 | 82.59 Neigh | 0.034764 | 0.034764 | 0.034764 | 0.0 | 6.85 Comm | 0.014836 | 0.014836 | 0.014836 | 0.0 | 2.92 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.09 Other | | 0.03817 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105729 -515.98388 -515.98388 -269.31853 -283.38471 353.3997 -877.97057 -515.98388 0 105800 -515.98648 -515.98648 23.582059 10.246227 34.072524 26.427427 -515.98648 0 105900 -515.98654 -515.98654 0.79840433 4.8374853 -6.2399997 3.7977274 -515.98654 0 106000 -515.98654 -515.98654 0.15416143 0.22386873 -0.16542411 0.40403968 -515.98654 0 106100 -515.98654 -515.98654 0.20971019 0.29348926 -0.18995012 0.52559142 -515.98654 0 106200 -515.98654 -515.98654 0.049628085 0.15669915 0.0014984767 -0.009313371 -515.98654 0 106300 -515.98654 -515.98654 0.0072492434 0.01230838 0.0076566214 0.0017827286 -515.98654 0 106400 -515.98654 -515.98654 0.012277098 0.0070128655 0.023872996 0.0059454341 -515.98654 0 106500 -515.98654 -515.98654 7.0615493e-06 0.00016071096 -0.00016489884 2.537253e-05 -515.98654 0 106600 -515.98654 -515.98654 5.338269e-09 1.7797761e-08 -2.1947162e-08 2.0164208e-08 -515.98654 0 106700 -515.98654 -515.98654 2.9149015e-09 6.1796073e-11 7.7615516e-09 9.2135682e-10 -515.98654 0 106716 -515.98654 -515.98654 -7.6288749e-09 -1.0502125e-08 -8.0055461e-09 -4.3789536e-09 -515.98654 0 Loop time of 1.17131 on 1 procs for 987 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.983884066 -515.986541954 -515.986541954 Force two-norm initial, final = 0.812474 1.12458e-11 Force max component initial, final = 0.693412 8.29362e-12 Final line search alpha, max atom move = 1 8.29362e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98819 | 0.98819 | 0.98819 | 0.0 | 84.37 Neigh | 0.0547 | 0.0547 | 0.0547 | 0.0 | 4.67 Comm | 0.033773 | 0.033773 | 0.033773 | 0.0 | 2.88 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.08 Other | | 0.09346 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106716 -516.03437 -516.03437 -204.09927 -510.24502 420.84218 -522.89497 -516.03437 0 106800 -516.03535 -516.03535 -6.3733348 -12.140087 -5.4234546 -1.5564626 -516.03535 0 106900 -516.03537 -516.03537 1.767904 -0.55126712 0.80916735 5.0458118 -516.03537 0 107000 -516.03537 -516.03537 0.50075887 0.43511201 0.80502372 0.26214088 -516.03537 0 107100 -516.03537 -516.03537 0.003470048 -0.0084336702 0.00051171487 0.018332099 -516.03537 0 107200 -516.03537 -516.03537 0.0002981008 0.0006178577 0.00033395796 -5.7513267e-05 -516.03537 0 107300 -516.03537 -516.03537 -2.3950985e-06 -2.1778816e-06 -2.3840063e-06 -2.6234075e-06 -516.03537 0 107400 -516.03537 -516.03537 -6.6558065e-09 -2.979655e-09 -3.913002e-09 -1.3074762e-08 -516.03537 0 107490 -516.03537 -516.03537 -5.8341568e-08 -2.8810492e-08 -7.5733938e-08 -7.0480275e-08 -516.03537 0 Loop time of 1.07269 on 1 procs for 774 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.034371732 -516.035369859 -516.035369859 Force two-norm initial, final = 0.678986 8.50759e-11 Force max component initial, final = 0.412908 5.97822e-11 Final line search alpha, max atom move = 1 5.97822e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93203 | 0.93203 | 0.93203 | 0.0 | 86.89 Neigh | 0.035142 | 0.035142 | 0.035142 | 0.0 | 3.28 Comm | 0.02691 | 0.02691 | 0.02691 | 0.0 | 2.51 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.07 Other | | 0.07769 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107490 -516.04613 -516.04613 -47.135081 -520.33913 491.1646 -112.23071 -516.04613 0 107500 -516.04629 -516.04629 -60.375661 -131.14676 -23.337519 -26.642708 -516.04629 0 107600 -516.04631 -516.04631 -1.7240778 -2.2860043 -1.352411 -1.533818 -516.04631 0 107700 -516.04631 -516.04631 0.36113461 0.61369507 0.41820292 0.051505832 -516.04631 0 107800 -516.04631 -516.04631 -1.4964341 -1.0648913 -1.3559707 -2.0684403 -516.04631 0 107900 -516.04631 -516.04631 0.0133869 -0.1157671 0.38463794 -0.22871015 -516.04631 0 108000 -516.04631 -516.04631 0.00015706343 0.00045594292 8.1808897e-05 -6.656153e-05 -516.04631 0 108100 -516.04631 -516.04631 0.00045650374 0.00032022526 0.00044735251 0.00060193345 -516.04631 0 108114 -516.04631 -516.04631 7.7650603e-05 4.8239275e-05 0.00014197381 4.2738726e-05 -516.04631 0 Loop time of 0.722276 on 1 procs for 624 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.046130229 -516.046310219 -516.046310219 Force two-norm initial, final = 0.573223 1.26007e-07 Force max component initial, final = 0.410842 1.12066e-07 Final line search alpha, max atom move = 1 1.12066e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63639 | 0.63639 | 0.63639 | 0.0 | 88.11 Neigh | 0.005291 | 0.005291 | 0.005291 | 0.0 | 0.73 Comm | 0.019596 | 0.019596 | 0.019596 | 0.0 | 2.71 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.09 Other | | 0.06021 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108114 -516.01842 -516.01842 113.17763 28.974202 16.465856 294.09284 -516.01842 0 108200 -516.01869 -516.01869 -0.70956174 -3.6894065 -0.1871148 1.7478361 -516.01869 0 108300 -516.01869 -516.01869 0.79721679 1.1107306 0.39902807 0.88189172 -516.01869 0 108400 -516.01869 -516.01869 0.27348316 0.47703157 0.15242095 0.19099698 -516.01869 0 108500 -516.01869 -516.01869 -0.032168514 -0.018419323 -0.036711755 -0.041374464 -516.01869 0 108600 -516.01869 -516.01869 -4.6537283e-05 -0.00025038343 0.00028663314 -0.00017586155 -516.01869 0 108700 -516.01869 -516.01869 -1.5420787e-06 8.6260702e-07 1.0406472e-06 -6.5294905e-06 -516.01869 0 108800 -516.01869 -516.01869 3.1211419e-08 3.0398082e-08 5.3429758e-08 9.8064163e-09 -516.01869 0 108863 -516.01869 -516.01869 1.321021e-09 -5.0877426e-09 6.4171679e-09 2.6336378e-09 -516.01869 0 Loop time of 1.42735 on 1 procs for 749 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.018418197 -516.018693763 -516.018693763 Force two-norm initial, final = 0.245418 7.29143e-12 Force max component initial, final = 0.232199 5.06704e-12 Final line search alpha, max atom move = 1 5.06704e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1849 | 1.1849 | 1.1849 | 0.0 | 83.01 Neigh | 0.020922 | 0.020922 | 0.020922 | 0.0 | 1.47 Comm | 0.041453 | 0.041453 | 0.041453 | 0.0 | 2.90 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.05 Other | | 0.1792 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108863 -515.99196 -515.99196 113.64165 -478.02509 523.22719 295.72284 -515.99196 0 108900 -515.99234 -515.99234 -2.6755867 3.5526628 4.4426545 -16.022077 -515.99234 0 109000 -515.99236 -515.99236 -2.9337614 -5.9616293 -1.2988639 -1.5407909 -515.99236 0 109100 -515.99236 -515.99236 -0.35581298 -0.8136352 0.20797378 -0.46177753 -515.99236 0 109200 -515.99236 -515.99236 -0.080521267 -0.11628813 -0.06833905 -0.056936624 -515.99236 0 109300 -515.99236 -515.99236 -0.00020478783 0.021735869 -0.019672648 -0.0026775839 -515.99236 0 109311 -515.99236 -515.99236 0.0029586654 0.003695313 0.0019481738 0.0032325093 -515.99236 0 Loop time of 0.722767 on 1 procs for 448 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.991961681 -515.992356866 -515.992356866 Force two-norm initial, final = 0.611409 4.2678e-06 Force max component initial, final = 0.413137 2.91873e-06 Final line search alpha, max atom move = 1 2.91873e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62366 | 0.62366 | 0.62366 | 0.0 | 86.29 Neigh | 0.023642 | 0.023642 | 0.023642 | 0.0 | 3.27 Comm | 0.016791 | 0.016791 | 0.016791 | 0.0 | 2.32 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.08 Other | | 0.05801 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109311 -515.9427 -515.9427 168.1374 -494.45861 486.24464 512.62617 -515.9427 0 109400 -515.94363 -515.94363 -2.2289041 -6.2546513 -6.4552541 6.0231932 -515.94363 0 109500 -515.94363 -515.94363 -1.5987542 0.65699433 -5.2732366 -0.18002044 -515.94363 0 109600 -515.94363 -515.94363 -1.247356 -0.82340319 -0.45006244 -2.4686025 -515.94363 0 109700 -515.94363 -515.94363 -0.1127479 -0.089324704 -0.12509251 -0.12382648 -515.94363 0 109800 -515.94363 -515.94363 -0.034120323 -0.05657105 -0.040713102 -0.0050768183 -515.94363 0 109900 -515.94363 -515.94363 -0.036219261 -0.039588286 -0.031889757 -0.037179741 -515.94363 0 110000 -515.94363 -515.94363 -0.00064859822 0.0021714433 -2.9972964e-05 -0.004087265 -515.94363 0 110100 -515.94363 -515.94363 -6.5680347e-07 1.5358768e-06 3.4263221e-06 -6.9326092e-06 -515.94363 0 110200 -515.94363 -515.94363 6.6407636e-08 5.2030283e-08 8.8695265e-08 5.8497361e-08 -515.94363 0 110222 -515.94363 -515.94363 7.3511748e-08 7.5921805e-08 -1.3712654e-08 1.5832609e-07 -515.94363 0 Loop time of 1.66401 on 1 procs for 911 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.942700408 -515.943633331 -515.943633331 Force two-norm initial, final = 0.693452 1.39562e-10 Force max component initial, final = 0.404791 1.25013e-10 Final line search alpha, max atom move = 1 1.25013e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4646 | 1.4646 | 1.4646 | 0.0 | 88.02 Neigh | 0.031657 | 0.031657 | 0.031657 | 0.0 | 1.90 Comm | 0.057654 | 0.057654 | 0.057654 | 0.0 | 3.46 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.06 Other | | 0.1088 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110222 -515.88249 -515.88249 184.31972 -472.90612 413.93771 611.92756 -515.88249 0 110300 -515.88372 -515.88372 -13.764785 -10.778708 -17.966753 -12.548895 -515.88372 0 110400 -515.88373 -515.88373 -1.0455216 -3.6821394 -2.4116492 2.9572239 -515.88373 0 110500 -515.88373 -515.88373 2.0873293 3.1297198 0.58271249 2.5495555 -515.88373 0 110600 -515.88373 -515.88373 -0.34407139 -1.3005231 4.2205974 -3.9522884 -515.88373 0 110700 -515.88373 -515.88373 0.0045638605 -0.0073818576 -0.0049895097 0.026062949 -515.88373 0 110800 -515.88373 -515.88373 0.010771352 -0.00074179056 0.016356794 0.016699053 -515.88373 0 110900 -515.88373 -515.88373 0.036947961 0.044397225 0.043064237 0.023382421 -515.88373 0 111000 -515.88373 -515.88373 -0.00080334757 -0.00059379292 -0.00085554163 -0.00096070815 -515.88373 0 111008 -515.88373 -515.88373 -4.460644e-05 6.6598045e-05 -0.00012361098 -7.6806387e-05 -515.88373 0 Loop time of 1.16166 on 1 procs for 786 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.88248672 -515.883733103 -515.883733103 Force two-norm initial, final = 0.710419 2.93875e-07 Force max component initial, final = 0.483255 9.76157e-08 Final line search alpha, max atom move = 1 9.76157e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97544 | 0.97544 | 0.97544 | 0.0 | 83.97 Neigh | 0.063284 | 0.063284 | 0.063284 | 0.0 | 5.45 Comm | 0.030179 | 0.030179 | 0.030179 | 0.0 | 2.60 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.08 Other | | 0.09169 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111008 -515.82013 -515.82013 158.48794 -479.22615 349.13371 605.55627 -515.82013 0 111100 -515.82136 -515.82136 -3.7716938 -8.2352056 -4.2731135 1.1932376 -515.82136 0 111200 -515.82137 -515.82137 -0.70354189 -3.0658814 2.6796553 -1.7243996 -515.82137 0 111300 -515.82137 -515.82137 -0.068226168 -0.17226617 -0.09404067 0.061628334 -515.82137 0 111400 -515.82137 -515.82137 -0.00067931422 0.0022622217 -9.3271858e-05 -0.0042068925 -515.82137 0 111498 -515.82137 -515.82137 -5.1574272e-08 -1.0797119e-07 -2.321231e-08 -2.3539314e-08 -515.82137 0 Loop time of 1.07254 on 1 procs for 490 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.820125189 -515.821365288 -515.821365288 Force two-norm initial, final = 0.687899 9.15479e-11 Force max component initial, final = 0.478275 8.53035e-11 Final line search alpha, max atom move = 1 8.53035e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89601 | 0.89601 | 0.89601 | 0.0 | 83.54 Neigh | 0.035202 | 0.035202 | 0.035202 | 0.0 | 3.28 Comm | 0.018946 | 0.018946 | 0.018946 | 0.0 | 1.77 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.05 Other | | 0.1217 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111498 -515.76071 -515.76071 100.47077 -515.73214 254.7104 562.43406 -515.76071 0 111500 -515.76084 -515.76084 65.620439 124.36099 76.781249 -4.2809222 -515.76084 0 111600 -515.76171 -515.76171 2.5063986 0.79777728 21.25584 -14.534421 -515.76171 0 111700 -515.76171 -515.76171 0.30798377 1.6746386 -0.86636308 0.11567576 -515.76171 0 111800 -515.76171 -515.76171 -0.067901791 0.21242744 -0.45216311 0.036030302 -515.76171 0 111900 -515.76171 -515.76171 -0.12579885 -0.13610863 -0.11434142 -0.1269465 -515.76171 0 112000 -515.76171 -515.76171 -0.00026697571 -0.00088147334 -0.00053272567 0.00061327187 -515.76171 0 112100 -515.76171 -515.76171 0.00010719991 7.1987394e-05 9.7853376e-05 0.00015175897 -515.76171 0 112200 -515.76171 -515.76171 1.5698827e-06 2.6599208e-06 1.4858166e-06 5.6391076e-07 -515.76171 0 112300 -515.76171 -515.76171 2.6797467e-08 5.2796119e-08 -8.1450724e-09 3.5741354e-08 -515.76171 0 112400 -515.76171 -515.76171 2.0349755e-09 3.0550829e-11 4.6065696e-09 1.4678061e-09 -515.76171 0 112403 -515.76171 -515.76171 -5.669156e-09 4.0614947e-09 -6.7948276e-09 -1.4274135e-08 -515.76171 0 Loop time of 1.6675 on 1 procs for 905 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.76071357 -515.761714086 -515.761714086 Force two-norm initial, final = 0.650552 1.32095e-11 Force max component initial, final = 0.444261 1.12736e-11 Final line search alpha, max atom move = 1 1.12736e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4514 | 1.4514 | 1.4514 | 0.0 | 87.04 Neigh | 0.027433 | 0.027433 | 0.027433 | 0.0 | 1.65 Comm | 0.062986 | 0.062986 | 0.062986 | 0.0 | 3.78 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.06 Other | | 0.1245 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112403 -515.70971 -515.70971 105.22418 -372.49804 182.506 505.66458 -515.70971 0 112500 -515.7104 -515.7104 -0.78418699 -0.65549509 -0.0090339926 -1.6880319 -515.7104 0 112600 -515.7104 -515.7104 0.096087051 -0.36438654 0.0075225461 0.64512515 -515.7104 0 112700 -515.7104 -515.7104 -0.99027033 -0.98036912 -0.95883737 -1.0316045 -515.7104 0 112800 -515.7104 -515.7104 0.17106289 0.25719626 0.05530153 0.20069088 -515.7104 0 112900 -515.7104 -515.7104 0.00016241836 2.3722027e-05 7.645258e-05 0.00038708047 -515.7104 0 113000 -515.7104 -515.7104 6.8833875e-07 2.3494364e-08 9.2519248e-07 1.1163294e-06 -515.7104 0 113093 -515.7104 -515.7104 9.522952e-09 1.7783632e-08 2.3289229e-08 -1.2504005e-08 -515.7104 0 Loop time of 1.19158 on 1 procs for 690 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.709711303 -515.710404128 -515.710404128 Force two-norm initial, final = 0.528724 4.04674e-11 Force max component initial, final = 0.399447 1.83977e-11 Final line search alpha, max atom move = 1 1.83977e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0053 | 1.0053 | 1.0053 | 0.0 | 84.37 Neigh | 0.024027 | 0.024027 | 0.024027 | 0.0 | 2.02 Comm | 0.033486 | 0.033486 | 0.033486 | 0.0 | 2.81 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.07 Other | | 0.1278 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113093 -515.67035 -515.67035 100.39696 -208.37764 107.8492 401.71931 -515.67035 0 113100 -515.67059 -515.67059 -9.9660798 -12.048838 -32.233208 14.383807 -515.67059 0 113200 -515.67071 -515.67071 -7.4589012 -18.383138 -2.0335758 -1.9599901 -515.67071 0 113300 -515.67071 -515.67071 0.22877802 2.0718152 -0.35591854 -1.0295627 -515.67071 0 113400 -515.67071 -515.67071 1.2497613 0.87220479 1.3101436 1.5669355 -515.67071 0 113500 -515.67071 -515.67071 0.0042382373 0.0079206372 -0.012658916 0.017452991 -515.67071 0 113584 -515.67071 -515.67071 -0.00057766546 -0.00076394269 -0.00028803243 -0.00068102126 -515.67071 0 Loop time of 1.00164 on 1 procs for 491 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.670352265 -515.670706891 -515.670706891 Force two-norm initial, final = 0.375436 8.40833e-07 Force max component initial, final = 0.317359 6.03607e-07 Final line search alpha, max atom move = 1 6.03607e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8565 | 0.8565 | 0.8565 | 0.0 | 85.51 Neigh | 0.051889 | 0.051889 | 0.051889 | 0.0 | 5.18 Comm | 0.031417 | 0.031417 | 0.031417 | 0.0 | 3.14 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.07 Other | | 0.06104 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113584 -515.64464 -515.64464 56.959734 -61.209798 9.162444 222.92656 -515.64464 0 113600 -515.64471 -515.64471 4.0175801 3.181617 2.4022399 6.4688833 -515.64471 0 113700 -515.64473 -515.64473 -0.1315726 -0.34963458 -0.18424831 0.13916509 -515.64473 0 113800 -515.64473 -515.64473 0.041846604 0.035597 0.040910244 0.049032568 -515.64473 0 113862 -515.64473 -515.64473 0.030571956 0.0033654418 0.040371161 0.047979267 -515.64473 0 Loop time of 0.414952 on 1 procs for 278 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.644639141 -515.644726924 -515.644726924 Force two-norm initial, final = 0.185875 5.71197e-05 Force max component initial, final = 0.176124 3.79048e-05 Final line search alpha, max atom move = 1 3.79048e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35107 | 0.35107 | 0.35107 | 0.0 | 84.61 Neigh | 0.015492 | 0.015492 | 0.015492 | 0.0 | 3.73 Comm | 0.011839 | 0.011839 | 0.011839 | 0.0 | 2.85 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.08 Other | | 0.03615 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113862 -515.63363 -515.63363 46.758684 129.30492 -71.566489 82.537624 -515.63363 0 113900 -515.63365 -515.63365 -3.8061281 -19.887499 11.520682 -3.0515668 -515.63365 0 114000 -515.63366 -515.63366 -1.269424 -2.9889889 -0.044431603 -0.77485155 -515.63366 0 114100 -515.63366 -515.63366 -0.14017443 -0.076586127 -0.19609501 -0.14784215 -515.63366 0 114200 -515.63366 -515.63366 0.018588009 0.022621399 0.021513768 0.01162886 -515.63366 0 114300 -515.63366 -515.63366 -0.0014527454 0.0029357614 -0.0067411976 -0.00055279991 -515.63366 0 114400 -515.63366 -515.63366 -2.0373951e-05 -2.6791639e-05 -1.1615538e-05 -2.2714676e-05 -515.63366 0 114500 -515.63366 -515.63366 -1.8584919e-07 -7.5338111e-07 2.2194502e-07 -2.611148e-08 -515.63366 0 114600 -515.63366 -515.63366 -1.3836455e-07 -1.0911177e-07 -2.5894105e-07 -4.7040829e-08 -515.63366 0 114613 -515.63366 -515.63366 7.949314e-10 -4.8450058e-09 -6.0232031e-10 7.8321203e-09 -515.63366 0 Loop time of 1.20262 on 1 procs for 751 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.633633485 -515.633656229 -515.633656229 Force two-norm initial, final = 0.134979 1.33199e-11 Force max component initial, final = 0.102162 6.18807e-12 Final line search alpha, max atom move = 1 6.18807e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0663 | 1.0663 | 1.0663 | 0.0 | 88.66 Neigh | 0.0021281 | 0.0021281 | 0.0021281 | 0.0 | 0.18 Comm | 0.028553 | 0.028553 | 0.028553 | 0.0 | 2.37 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.07 Other | | 0.1046 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114613 -515.63757 -515.63757 -35.841934 206.94658 -121.07851 -193.39388 -515.63757 0 114700 -515.63778 -515.63778 5.0691918 9.3833938 8.3231577 -2.4989762 -515.63778 0 114800 -515.63778 -515.63778 0.71037477 0.59799923 0.66345714 0.86966795 -515.63778 0 114900 -515.63778 -515.63778 0.020565275 -0.011459837 0.013817359 0.059338304 -515.63778 0 115000 -515.63778 -515.63778 6.6248312e-06 2.5143242e-05 -0.00022099963 0.00021573088 -515.63778 0 115058 -515.63778 -515.63778 8.5323425e-08 2.187294e-06 -1.4698839e-06 -4.6143986e-07 -515.63778 0 Loop time of 0.654484 on 1 procs for 445 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.637565105 -515.637781388 -515.637781388 Force two-norm initial, final = 0.250773 2.22611e-09 Force max component initial, final = 0.16351 1.72798e-09 Final line search alpha, max atom move = 1 1.72798e-09 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5485 | 0.5485 | 0.5485 | 0.0 | 83.81 Neigh | 0.030603 | 0.030603 | 0.030603 | 0.0 | 4.68 Comm | 0.018919 | 0.018919 | 0.018919 | 0.0 | 2.89 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.08 Other | | 0.05583 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115058 -515.65683 -515.65683 -77.212438 280.03306 -133.54316 -378.12722 -515.65683 0 115100 -515.65735 -515.65735 48.207738 66.520337 64.173648 13.929228 -515.65735 0 115200 -515.6574 -515.6574 6.9880394 8.9670566 8.7955882 3.2014734 -515.6574 0 115300 -515.6574 -515.6574 -0.28372462 1.6195657 -1.7581381 -0.71260148 -515.6574 0 115400 -515.6574 -515.6574 -0.63954871 -1.6907838 0.4773588 -0.70522112 -515.6574 0 115500 -515.6574 -515.6574 -0.038109927 -0.035260678 -0.00050545392 -0.078563649 -515.6574 0 115600 -515.6574 -515.6574 -0.0087615535 -0.0049777489 -0.023068057 0.001761145 -515.6574 0 115700 -515.6574 -515.6574 -8.1383463e-05 -6.7178583e-06 -0.00036064608 0.00012321355 -515.6574 0 115800 -515.6574 -515.6574 1.6527909e-07 -2.5646558e-06 -2.3062986e-06 5.3667917e-06 -515.6574 0 115900 -515.6574 -515.6574 -1.1425831e-08 3.2043749e-10 -1.2638959e-08 -2.1958973e-08 -515.6574 0 116000 -515.6574 -515.6574 1.0067561e-08 3.8754034e-09 1.552756e-08 1.0799719e-08 -515.6574 0 116034 -515.6574 -515.6574 2.5061426e-09 3.8088732e-09 -1.56477e-10 3.8660315e-09 -515.6574 0 Loop time of 1.70203 on 1 procs for 976 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.656825803 -515.657399513 -515.657399513 Force two-norm initial, final = 0.398392 4.68741e-12 Force max component initial, final = 0.298747 3.05467e-12 Final line search alpha, max atom move = 1 3.05467e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4317 | 1.4317 | 1.4317 | 0.0 | 84.12 Neigh | 0.050732 | 0.050732 | 0.050732 | 0.0 | 2.98 Comm | 0.040359 | 0.040359 | 0.040359 | 0.0 | 2.37 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.07 Other | | 0.1778 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116034 -515.69038 -515.69038 -69.465098 436.4015 -192.22241 -452.57439 -515.69038 0 116100 -515.69128 -515.69128 -43.231308 -14.280411 -52.024719 -63.388795 -515.69128 0 116200 -515.69133 -515.69133 -3.3430489 -10.309008 0.16822377 0.1116379 -515.69133 0 116300 -515.69133 -515.69133 -0.75606654 -0.41454474 -0.8897227 -0.96393218 -515.69133 0 116400 -515.69133 -515.69133 -0.019861835 0.028839295 -0.081058566 -0.0073662341 -515.69133 0 116500 -515.69133 -515.69133 0.0039337692 0.0039023864 0.0065081962 0.001390725 -515.69133 0 116600 -515.69133 -515.69133 0.00014676441 0.00010407828 0.00012354847 0.00021266647 -515.69133 0 116700 -515.69133 -515.69133 2.7006763e-07 1.8963507e-06 -3.395689e-07 -7.4657886e-07 -515.69133 0 116800 -515.69133 -515.69133 2.5141567e-07 2.4259524e-07 3.3830768e-07 1.733441e-07 -515.69133 0 116845 -515.69133 -515.69133 -5.9555346e-09 -9.734551e-09 -7.4715865e-09 -6.6046614e-10 -515.69133 0 Loop time of 1.21207 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.690375722 -515.691333492 -515.691333492 Force two-norm initial, final = 0.534135 1.25159e-11 Force max component initial, final = 0.357533 7.688e-12 Final line search alpha, max atom move = 1 7.688e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0172 | 1.0172 | 1.0172 | 0.0 | 83.93 Neigh | 0.054781 | 0.054781 | 0.054781 | 0.0 | 4.52 Comm | 0.034665 | 0.034665 | 0.034665 | 0.0 | 2.86 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.08 Other | | 0.1042 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 81 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116845 -515.73313 -515.73313 -104.57309 510.96472 -285.55771 -539.12629 -515.73313 0 116900 -515.73433 -515.73433 14.806572 31.399566 0.28705815 12.733092 -515.73433 0 117000 -515.73439 -515.73439 2.5708115 1.997881 4.8566628 0.8578908 -515.73439 0 117100 -515.73439 -515.73439 0.51899587 2.1373927 -0.16008045 -0.42032462 -515.73439 0 117200 -515.73439 -515.73439 -0.14554661 -0.21084829 -0.19170756 -0.034083991 -515.73439 0 117300 -515.73439 -515.73439 0.048715307 -0.028450407 0.23052869 -0.055932359 -515.73439 0 117314 -515.73439 -515.73439 0.21376153 0.18638593 0.15124672 0.30365195 -515.73439 0 Loop time of 1.15416 on 1 procs for 469 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.733125954 -515.734392672 -515.734392672 Force two-norm initial, final = 0.645026 0.000306816 Force max component initial, final = 0.425859 0.000239889 Final line search alpha, max atom move = 1 0.000239889 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95985 | 0.95985 | 0.95985 | 0.0 | 83.16 Neigh | 0.044605 | 0.044605 | 0.044605 | 0.0 | 3.86 Comm | 0.040052 | 0.040052 | 0.040052 | 0.0 | 3.47 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.05 Other | | 0.109 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117314 -515.78053 -515.78053 -94.096353 521.38754 -299.83814 -503.83846 -515.78053 0 117400 -515.78173 -515.78173 -5.5699573 -8.0093955 -41.381826 32.681349 -515.78173 0 117500 -515.78176 -515.78176 1.8447629 2.1877746 2.0764138 1.2701003 -515.78176 0 117600 -515.78176 -515.78176 0.21355426 0.50854318 -0.62118073 0.75330034 -515.78176 0 117700 -515.78176 -515.78176 -0.31537338 -1.1955075 0.75662216 -0.50723479 -515.78176 0 117800 -515.78176 -515.78176 -0.021207893 -0.57853177 -0.003781854 0.51868995 -515.78176 0 117900 -515.78176 -515.78176 0.3951539 0.93374718 0.31493864 -0.063224122 -515.78176 0 118000 -515.78176 -515.78176 -0.02271758 0.03038276 0.01678921 -0.11532471 -515.78176 0 118100 -515.78176 -515.78176 -0.043820649 -0.10966832 -0.061177941 0.039384308 -515.78176 0 118200 -515.78176 -515.78176 -0.00021996708 4.431688e-05 -0.00060568756 -9.853057e-05 -515.78176 0 118262 -515.78176 -515.78176 -6.7176564e-05 -0.00017820008 -0.00030761423 0.00028428461 -515.78176 0 Loop time of 1.548 on 1 procs for 948 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.780525895 -515.781758086 -515.781758086 Force two-norm initial, final = 0.636667 4.42536e-07 Force max component initial, final = 0.411781 2.42943e-07 Final line search alpha, max atom move = 1 2.42943e-07 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3798 | 1.3798 | 1.3798 | 0.0 | 89.13 Neigh | 0.029121 | 0.029121 | 0.029121 | 0.0 | 1.88 Comm | 0.04779 | 0.04779 | 0.04779 | 0.0 | 3.09 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.06 Other | | 0.09016 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118262 -515.8244 -515.8244 -65.121817 584.49834 -361.98552 -417.87828 -515.8244 0 118300 -515.82527 -515.82527 1.6730871 22.328 -25.836954 8.528215 -515.82527 0 118400 -515.8253 -515.8253 -0.7757237 -1.8323352 -0.49318186 -0.0016540982 -515.8253 0 118499 -515.82531 -515.82531 -0.0028989058 -0.0038836764 0.022838382 -0.027651423 -515.82531 0 Loop time of 0.3079 on 1 procs for 237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.824397942 -515.825305396 -515.825305396 Force two-norm initial, final = 0.64749 5.71404e-05 Force max component initial, final = 0.461563 2.18383e-05 Final line search alpha, max atom move = 1 2.18383e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24606 | 0.24606 | 0.24606 | 0.0 | 79.91 Neigh | 0.029234 | 0.029234 | 0.029234 | 0.0 | 9.49 Comm | 0.0092921 | 0.0092921 | 0.0092921 | 0.0 | 3.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.07 Other | | 0.02305 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118499 -515.85304 -515.85304 -74.511593 500.2107 -442.91962 -280.82586 -515.85304 0 118500 -515.85314 -515.85314 105.20471 127.61516 61.68011 126.31886 -515.85314 0 118600 -515.8535 -515.8535 0.40747956 2.6653972 0.39951861 -1.8424771 -515.8535 0 118700 -515.8535 -515.8535 -1.0245012 -0.51653237 -0.81746031 -1.739511 -515.8535 0 118800 -515.8535 -515.8535 -0.38035778 0.45411184 -0.71276743 -0.88241775 -515.8535 0 118900 -515.8535 -515.8535 -0.24142948 -0.62264082 -0.71252594 0.61087831 -515.8535 0 119000 -515.8535 -515.8535 0.021152472 0.026735254 0.0049342229 0.031787939 -515.8535 0 119100 -515.8535 -515.8535 -0.00034235199 0.00092757298 5.0902349e-05 -0.0020055313 -515.8535 0 119200 -515.8535 -515.8535 -8.7217407e-06 -1.0250352e-05 -2.1898363e-05 5.9834931e-06 -515.8535 0 119300 -515.8535 -515.8535 5.1602082e-08 -2.7824584e-07 1.92704e-07 2.4034809e-07 -515.8535 0 119390 -515.8535 -515.8535 7.0178197e-09 1.1505938e-08 5.4984996e-09 4.0490218e-09 -515.8535 0 Loop time of 1.67234 on 1 procs for 891 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.853036612 -515.853504686 -515.853504686 Force two-norm initial, final = 0.578444 1.17899e-11 Force max component initial, final = 0.394967 9.08197e-12 Final line search alpha, max atom move = 1 9.08197e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.445 | 1.445 | 1.445 | 0.0 | 86.40 Neigh | 0.015631 | 0.015631 | 0.015631 | 0.0 | 0.93 Comm | 0.043773 | 0.043773 | 0.043773 | 0.0 | 2.62 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.06 Other | | 0.1668 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119390 -515.85664 -515.85664 -28.541593 424.4044 -451.43543 -58.593754 -515.85664 0 119400 -515.85674 -515.85674 -29.569859 -61.664068 11.808066 -38.853576 -515.85674 0 119500 -515.85675 -515.85675 1.2056443 6.0265993 -2.1646348 -0.24503159 -515.85675 0 119600 -515.85675 -515.85675 0.90311636 0.81006597 1.4071928 0.4920903 -515.85675 0 119700 -515.85675 -515.85675 -0.30869787 -0.79060065 0.70217212 -0.83766508 -515.85675 0 119800 -515.85675 -515.85675 0.14652035 0.063873434 0.58501666 -0.20932906 -515.85675 0 119900 -515.85675 -515.85675 0.017817604 0.0099181076 0.028175251 0.015359452 -515.85675 0 120000 -515.85675 -515.85675 0.0036276046 0.0091106731 -0.00021013903 0.0019822799 -515.85675 0 120100 -515.85675 -515.85675 2.3934411e-05 5.3887423e-05 5.5895048e-05 -3.7979237e-05 -515.85675 0 120155 -515.85675 -515.85675 -2.0830565e-05 -3.3699975e-05 -2.3656633e-05 -5.1350867e-06 -515.85675 0 Loop time of 1.27226 on 1 procs for 765 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85664113 -515.856747501 -515.856747501 Force two-norm initial, final = 0.491992 3.29158e-08 Force max component initial, final = 0.356427 2.6601e-08 Final line search alpha, max atom move = 1 2.6601e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.126 | 1.126 | 1.126 | 0.0 | 88.50 Neigh | 0.026876 | 0.026876 | 0.026876 | 0.0 | 2.11 Comm | 0.037995 | 0.037995 | 0.037995 | 0.0 | 2.99 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.07 Other | | 0.08041 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120155 -515.82788 -515.82788 53.548182 330.82167 -437.90653 267.7294 -515.82788 0 120200 -515.8283 -515.8283 8.0900131 8.6070774 11.636321 4.0266408 -515.8283 0 120300 -515.82832 -515.82832 -2.412041 2.1626389 -7.9174574 -1.4813044 -515.82832 0 120400 -515.82832 -515.82832 -1.5002147 3.9177479 -2.6375969 -5.780795 -515.82832 0 120500 -515.82832 -515.82832 1.2153398 0.58044967 2.273859 0.7917107 -515.82832 0 120600 -515.82832 -515.82832 0.0032247513 0.0069182955 0.00057843266 0.0021775259 -515.82832 0 120700 -515.82832 -515.82832 0.0009430217 0.00048500211 0.0013869538 0.00095710921 -515.82832 0 120800 -515.82832 -515.82832 3.565459e-05 3.1349774e-05 5.0188247e-05 2.5425748e-05 -515.82832 0 120890 -515.82832 -515.82832 -3.464041e-07 -1.133808e-06 9.6034695e-07 -8.6575127e-07 -515.82832 0 Loop time of 1.15221 on 1 procs for 735 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.827883208 -515.828321264 -515.828321264 Force two-norm initial, final = 0.490247 1.36292e-09 Force max component initial, final = 0.345736 8.95092e-10 Final line search alpha, max atom move = 1 8.95092e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96842 | 0.96842 | 0.96842 | 0.0 | 84.05 Neigh | 0.03603 | 0.03603 | 0.03603 | 0.0 | 3.13 Comm | 0.048164 | 0.048164 | 0.048164 | 0.0 | 4.18 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.07 Other | | 0.09863 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120890 -515.76496 -515.76496 123.11714 115.61951 -409.04053 662.77244 -515.76496 0 120900 -515.76646 -515.76646 -34.081604 -116.73825 9.2666229 5.2268155 -515.76646 0 121000 -515.76689 -515.76689 -26.825821 -17.019331 -37.32869 -26.129441 -515.76689 0 121100 -515.7669 -515.7669 6.9134084 8.6380081 2.5872722 9.514945 -515.7669 0 121200 -515.7669 -515.7669 -1.0790767 1.4582995 -4.2928338 -0.40269567 -515.7669 0 121300 -515.7669 -515.7669 -0.034567367 0.012193503 0.15515501 -0.27105062 -515.7669 0 121400 -515.7669 -515.7669 0.0022003954 0.0033559011 0.001807982 0.001437303 -515.7669 0 121500 -515.7669 -515.7669 -0.0010264173 0.00023582013 -0.002502968 -0.00081210391 -515.7669 0 121600 -515.7669 -515.7669 1.9077707e-07 -3.5040825e-07 -1.8066066e-07 1.1034001e-06 -515.7669 0 121655 -515.7669 -515.7669 -1.9477245e-07 -2.8861791e-07 -4.9219038e-08 -2.4648041e-07 -515.7669 0 Loop time of 1.17012 on 1 procs for 765 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.764958441 -515.766904696 -515.766904696 Force two-norm initial, final = 0.650654 3.35708e-10 Force max component initial, final = 0.523306 2.2792e-10 Final line search alpha, max atom move = 1 2.2792e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98373 | 0.98373 | 0.98373 | 0.0 | 84.07 Neigh | 0.056351 | 0.056351 | 0.056351 | 0.0 | 4.82 Comm | 0.029479 | 0.029479 | 0.029479 | 0.0 | 2.52 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.07 Other | | 0.09954 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121655 -515.67385 -515.67385 257.33198 19.75499 -333.78887 1086.0298 -515.67385 0 121700 -515.67813 -515.67813 55.678579 112.48852 -41.741924 96.289144 -515.67813 0 121800 -515.67838 -515.67838 -1.6599369 -1.5350863 -2.8506373 -0.59408705 -515.67838 0 121900 -515.67838 -515.67838 -0.082695879 -0.36238012 0.42045025 -0.30615777 -515.67838 0 122000 -515.67838 -515.67838 -0.034347162 -0.063823492 -0.014469135 -0.024748859 -515.67838 0 122100 -515.67838 -515.67838 1.3907925e-05 6.1774976e-05 0.00017606122 -0.00019611242 -515.67838 0 122200 -515.67838 -515.67838 1.5210118e-05 -6.0860119e-05 2.4630728e-05 8.1859745e-05 -515.67838 0 122300 -515.67838 -515.67838 2.0331273e-07 -6.4555947e-07 1.2161749e-06 3.9322707e-08 -515.67838 0 122400 -515.67838 -515.67838 -6.9922716e-09 -2.8814434e-08 1.6997572e-08 -9.1599531e-09 -515.67838 0 122500 -515.67838 -515.67838 8.3013857e-10 -5.4096799e-10 8.0105146e-10 2.2303322e-09 -515.67838 0 122575 -515.67838 -515.67838 -1.0345466e-11 -2.9011675e-09 7.0150857e-10 2.1686225e-09 -515.67838 0 Loop time of 1.51781 on 1 procs for 920 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673847514 -515.678380283 -515.678380283 Force two-norm initial, final = 0.944961 3.27202e-12 Force max component initial, final = 0.857641 2.29189e-12 Final line search alpha, max atom move = 1 2.29189e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2527 | 1.2527 | 1.2527 | 0.0 | 82.54 Neigh | 0.064935 | 0.064935 | 0.064935 | 0.0 | 4.28 Comm | 0.05052 | 0.05052 | 0.05052 | 0.0 | 3.33 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.07 Other | | 0.1484 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 106 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122575 -515.56409 -515.56409 311.38434 -115.50445 -321.25765 1370.9151 -515.56409 0 122600 -515.57056 -515.57056 35.226986 70.760225 15.729529 19.191203 -515.57056 0 122700 -515.57114 -515.57114 0.07620981 3.4834205 -0.18279419 -3.0719969 -515.57114 0 122800 -515.57115 -515.57115 0.70412937 1.1883856 0.71595067 0.20805178 -515.57115 0 122900 -515.57115 -515.57115 -0.26864484 0.27536039 -0.97396333 -0.10733157 -515.57115 0 123000 -515.57115 -515.57115 0.00054760019 0.00045570621 -0.00010161478 0.0012887091 -515.57115 0 123100 -515.57115 -515.57115 4.0897435e-08 6.3938564e-07 2.639192e-07 -7.8061254e-07 -515.57115 0 123123 -515.57115 -515.57115 -1.1471811e-07 -1.992952e-07 -1.7215489e-07 2.7295756e-08 -515.57115 0 Loop time of 1.24003 on 1 procs for 548 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.564091766 -515.571146337 -515.571146337 Force two-norm initial, final = 1.17743 2.33926e-10 Force max component initial, final = 1.08292 1.57506e-10 Final line search alpha, max atom move = 1 1.57506e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 84.90 Neigh | 0.035892 | 0.035892 | 0.035892 | 0.0 | 2.89 Comm | 0.057405 | 0.057405 | 0.057405 | 0.0 | 4.63 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.05 Other | | 0.0931 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123123 -515.4459 -515.4459 425.56146 -68.072863 -221.33293 1566.0902 -515.4459 0 123200 -515.45513 -515.45513 -14.336449 -7.9376839 -19.659554 -15.412108 -515.45513 0 123300 -515.45525 -515.45525 1.5085037 0.77634151 3.3025615 0.44660811 -515.45525 0 123400 -515.45525 -515.45525 -1.7477317 -2.9286648 -1.3387399 -0.97579048 -515.45525 0 123500 -515.45525 -515.45525 0.018412338 0.081861208 0.21997679 -0.24660098 -515.45525 0 123600 -515.45525 -515.45525 -0.021500683 -0.041695284 -0.024151221 0.0013444565 -515.45525 0 123700 -515.45525 -515.45525 -0.00049099351 -0.0032325274 -0.0067056075 0.0084651544 -515.45525 0 123800 -515.45525 -515.45525 -0.0061788953 -0.0099613128 -0.018935668 0.010360295 -515.45525 0 123900 -515.45525 -515.45525 -0.0041128779 -0.0049856607 -0.0042621399 -0.0030908331 -515.45525 0 124000 -515.45525 -515.45525 -2.4997497e-07 -2.4567498e-06 2.7838035e-06 -1.0769786e-06 -515.45525 0 124018 -515.45525 -515.45525 6.7873513e-08 -7.4431074e-07 2.6249726e-07 6.8543402e-07 -515.45525 0 Loop time of 1.40947 on 1 procs for 895 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.445902229 -515.455250443 -515.455250443 Force two-norm initial, final = 1.32416 1.26534e-09 Force max component initial, final = 1.23752 5.88497e-10 Final line search alpha, max atom move = 1 5.88497e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1863 | 1.1863 | 1.1863 | 0.0 | 84.17 Neigh | 0.063978 | 0.063978 | 0.063978 | 0.0 | 4.54 Comm | 0.032619 | 0.032619 | 0.032619 | 0.0 | 2.31 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.017096 | 0.017096 | 0.017096 | 0.0 | 1.21 Other | | 0.1093 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124018 -515.32928 -515.32928 504.89056 -122.09555 -85.477512 1722.2447 -515.32928 0 124100 -515.3397 -515.3397 -5.6648957 -9.2866298 -2.5123062 -5.1957511 -515.3397 0 124200 -515.33973 -515.33973 -2.5264784 -5.6234417 2.3313199 -4.2873134 -515.33973 0 124300 -515.33973 -515.33973 4.3238312 5.5180112 6.3263856 1.1270969 -515.33973 0 124400 -515.33973 -515.33973 1.4122911 0.99822913 1.7975003 1.441144 -515.33973 0 124500 -515.33973 -515.33973 -0.2642652 0.27255684 -0.55556028 -0.50979214 -515.33973 0 124600 -515.33973 -515.33973 0.20757141 -0.036844777 0.32497645 0.33458254 -515.33973 0 124699 -515.33973 -515.33973 0.068886788 0.081271453 -0.11755625 0.24294516 -515.33973 0 Loop time of 1.12683 on 1 procs for 681 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.32928323 -515.339730198 -515.339730198 Force two-norm initial, final = 1.44203 0.000242467 Force max component initial, final = 1.36151 0.000192025 Final line search alpha, max atom move = 1 0.000192025 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95906 | 0.95906 | 0.95906 | 0.0 | 85.11 Neigh | 0.049645 | 0.049645 | 0.049645 | 0.0 | 4.41 Comm | 0.026393 | 0.026393 | 0.026393 | 0.0 | 2.34 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.08 Other | | 0.09072 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124699 -515.22081 -515.22081 488.68233 -151.35449 -55.322922 1672.7244 -515.22081 0 124700 -515.22125 -515.22125 -454.46045 -530.04827 -493.83582 -339.49726 -515.22125 0 124800 -515.23022 -515.23022 0.79705978 -9.0472045 -2.4384688 13.876853 -515.23022 0 124900 -515.23024 -515.23024 -0.12898607 -0.55438894 0.010363508 0.15706723 -515.23024 0 125000 -515.23024 -515.23024 -0.52142795 -1.1030349 -0.66502193 0.20377303 -515.23024 0 125100 -515.23024 -515.23024 0.004331353 0.021258392 0.020587103 -0.028851436 -515.23024 0 125200 -515.23024 -515.23024 0.0067560239 0.0034219498 0.0037760998 0.013070022 -515.23024 0 125232 -515.23024 -515.23024 -0.00010414486 -0.00016259777 -0.00026167882 0.00011184199 -515.23024 0 Loop time of 0.908065 on 1 procs for 533 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.220811228 -515.230237614 -515.230237614 Force two-norm initial, final = 1.40422 5.42044e-07 Force max component initial, final = 1.323 2.0705e-07 Final line search alpha, max atom move = 1 2.0705e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71202 | 0.71202 | 0.71202 | 0.0 | 78.41 Neigh | 0.10882 | 0.10882 | 0.10882 | 0.0 | 11.98 Comm | 0.022631 | 0.022631 | 0.022631 | 0.0 | 2.49 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.07 Other | | 0.06384 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 105 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125232 -515.1226 -515.1226 477.25855 -90.977398 -98.24117 1620.9942 -515.1226 0 125300 -515.13094 -515.13094 -104.28776 -39.102289 -143.6575 -130.10348 -515.13094 0 125400 -515.13103 -515.13103 -2.1214743 -3.9186177 -3.2489587 0.80315335 -515.13103 0 125500 -515.13103 -515.13103 2.3296364 0.31172198 -0.39463722 7.0718243 -515.13103 0 125600 -515.13103 -515.13103 -0.39311588 0.67196131 -0.6529552 -1.1983538 -515.13103 0 125700 -515.13103 -515.13103 -0.02819435 -0.020766742 -0.0084006194 -0.055415688 -515.13103 0 125800 -515.13103 -515.13103 0.11231549 0.15954341 0.12350942 0.053893631 -515.13103 0 125900 -515.13103 -515.13103 -5.5916197e-06 -4.7897802e-05 0.00011506502 -8.3942081e-05 -515.13103 0 126000 -515.13103 -515.13103 -1.0930697e-07 3.4150583e-06 -2.7893514e-06 -9.5362781e-07 -515.13103 0 126100 -515.13103 -515.13103 8.5096599e-09 1.3041272e-08 9.2694238e-09 3.2182844e-09 -515.13103 0 126119 -515.13103 -515.13103 3.4477655e-09 -3.4771319e-09 5.5047904e-09 8.3156379e-09 -515.13103 0 Loop time of 1.44231 on 1 procs for 887 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.122599963 -515.131034707 -515.131034707 Force two-norm initial, final = 1.35731 1.20208e-11 Force max component initial, final = 1.28261 6.57909e-12 Final line search alpha, max atom move = 1 6.57909e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2067 | 1.2067 | 1.2067 | 0.0 | 83.67 Neigh | 0.052783 | 0.052783 | 0.052783 | 0.0 | 3.66 Comm | 0.046978 | 0.046978 | 0.046978 | 0.0 | 3.26 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.06 Other | | 0.1347 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126119 -515.03775 -515.03775 408.6451 -160.30398 -103.88142 1490.1207 -515.03775 0 126200 -515.04459 -515.04459 -25.496624 -16.855097 -38.375231 -21.259543 -515.04459 0 126300 -515.04462 -515.04462 -1.7126605 -4.9743263 -2.8506527 2.6869976 -515.04462 0 126400 -515.04462 -515.04462 -0.17381589 -0.65267242 -0.16698315 0.29820789 -515.04462 0 126500 -515.04462 -515.04462 -0.00072068455 -0.004173206 0.00034436076 0.0016667916 -515.04462 0 126600 -515.04462 -515.04462 5.250006e-05 -0.00046652075 0.00081821133 -0.00019419039 -515.04462 0 126700 -515.04462 -515.04462 1.099433e-08 1.3365043e-06 -1.777552e-06 4.7403072e-07 -515.04462 0 126800 -515.04462 -515.04462 4.738945e-08 4.0826279e-08 3.756842e-08 6.3773651e-08 -515.04462 0 126820 -515.04462 -515.04462 4.3745306e-08 1.5101069e-08 6.2294606e-08 5.3840242e-08 -515.04462 0 Loop time of 1.09256 on 1 procs for 701 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.037751066 -515.044621333 -515.044621333 Force two-norm initial, final = 1.2517 8.84945e-11 Force max component initial, final = 1.17952 4.93258e-11 Final line search alpha, max atom move = 1 4.93258e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90159 | 0.90159 | 0.90159 | 0.0 | 82.52 Neigh | 0.084291 | 0.084291 | 0.084291 | 0.0 | 7.71 Comm | 0.025064 | 0.025064 | 0.025064 | 0.0 | 2.29 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.07 Other | | 0.08074 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126820 -514.96506 -514.96506 292.58216 -334.44076 -83.846252 1296.0335 -514.96506 0 126900 -514.97005 -514.97005 -4.7649125 -10.660976 -21.366374 17.732613 -514.97005 0 127000 -514.97009 -514.97009 1.5702196 1.1004365 1.8432055 1.7670169 -514.97009 0 127100 -514.97009 -514.97009 1.8805424 1.4423391 2.6848521 1.5144361 -514.97009 0 127200 -514.97009 -514.97009 0.066708781 0.67579078 -0.67134935 0.19568492 -514.97009 0 127300 -514.97009 -514.97009 2.4439364e-05 -0.0045529488 0.00145369 0.0031725768 -514.97009 0 127344 -514.97009 -514.97009 5.0081289e-05 -0.00036776781 0.00013106564 0.00038694604 -514.97009 0 Loop time of 1.19819 on 1 procs for 524 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.965062434 -514.970094455 -514.970094455 Force two-norm initial, final = 1.11451 6.58882e-07 Force max component initial, final = 1.02622 3.06352e-07 Final line search alpha, max atom move = 1 3.06352e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97679 | 0.97679 | 0.97679 | 0.0 | 81.52 Neigh | 0.094973 | 0.094973 | 0.094973 | 0.0 | 7.93 Comm | 0.035073 | 0.035073 | 0.035073 | 0.0 | 2.93 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.05 Other | | 0.09067 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127344 -514.90315 -514.90315 222.41648 -300.07996 -102.939 1070.2684 -514.90315 0 127400 -514.90658 -514.90658 24.956096 17.602667 20.179019 37.086603 -514.90658 0 127500 -514.9067 -514.9067 -0.55518356 1.9305483 1.566873 -5.162972 -514.9067 0 127600 -514.9067 -514.9067 -0.75650908 -1.060436 -0.75108545 -0.45800576 -514.9067 0 127700 -514.9067 -514.9067 -0.0079978923 -0.052422396 -0.020939874 0.049368593 -514.9067 0 127800 -514.9067 -514.9067 -3.5613114e-05 -8.810638e-06 -6.0812909e-05 -3.7215796e-05 -514.9067 0 127900 -514.9067 -514.9067 5.597669e-08 6.9171022e-08 1.6613631e-07 -6.7377265e-08 -514.9067 0 127932 -514.9067 -514.9067 6.7040623e-09 1.4235594e-08 -1.0839393e-08 1.6715986e-08 -514.9067 0 Loop time of 0.804112 on 1 procs for 588 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.903151517 -514.906697788 -514.906697788 Force two-norm initial, final = 0.929251 2.27737e-11 Force max component initial, final = 0.847643 1.32374e-11 Final line search alpha, max atom move = 1 1.32374e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65454 | 0.65454 | 0.65454 | 0.0 | 81.40 Neigh | 0.072916 | 0.072916 | 0.072916 | 0.0 | 9.07 Comm | 0.021805 | 0.021805 | 0.021805 | 0.0 | 2.71 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.07 Other | | 0.05417 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127932 -514.8525 -514.8525 168.39683 -246.16995 -104.24453 855.60496 -514.8525 0 128000 -514.8548 -514.8548 4.6295734 0.85063398 4.782409 8.2556773 -514.8548 0 128100 -514.85482 -514.85482 -6.3172784 -3.8391419 -9.3563256 -5.7563677 -514.85482 0 128200 -514.85482 -514.85482 -0.54218242 -0.84922899 -1.0195853 0.24226708 -514.85482 0 128300 -514.85482 -514.85482 -0.015943186 -0.062336808 0.057590297 -0.043083047 -514.85482 0 128400 -514.85482 -514.85482 -0.00072731396 -0.0079709523 0.0062226942 -0.00043368378 -514.85482 0 128500 -514.85482 -514.85482 -0.00010632206 -0.00010064923 -7.5848351e-05 -0.00014246861 -514.85482 0 128600 -514.85482 -514.85482 -1.248305e-05 -9.8619291e-06 -1.0766903e-05 -1.682032e-05 -514.85482 0 128700 -514.85482 -514.85482 -1.5110514e-08 6.1652168e-08 3.3959995e-08 -1.4094371e-07 -514.85482 0 128800 -514.85482 -514.85482 -1.6795208e-10 -2.7387273e-09 -1.2681943e-09 3.5030654e-09 -514.85482 0 128842 -514.85482 -514.85482 1.7305977e-09 1.3578375e-09 1.1077388e-09 2.7262169e-09 -514.85482 0 Loop time of 1.49329 on 1 procs for 910 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.852504613 -514.85481949 -514.85481949 Force two-norm initial, final = 0.746881 4.26396e-12 Force max component initial, final = 0.677753 2.15933e-12 Final line search alpha, max atom move = 1 2.15933e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3026 | 1.3026 | 1.3026 | 0.0 | 87.23 Neigh | 0.038193 | 0.038193 | 0.038193 | 0.0 | 2.56 Comm | 0.031665 | 0.031665 | 0.031665 | 0.0 | 2.12 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.06 Other | | 0.1197 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128842 -514.81387 -514.81387 135.99915 -171.18174 -82.106495 661.2857 -514.81387 0 128900 -514.81521 -514.81521 13.965675 -0.84114903 5.7242117 37.013963 -514.81521 0 129000 -514.81523 -514.81523 -0.42067874 -0.89844449 -0.33635038 -0.027241343 -514.81523 0 129100 -514.81523 -514.81523 0.11059715 0.087349861 0.26325683 -0.018815235 -514.81523 0 129200 -514.81523 -514.81523 -0.057910469 0.20272779 -0.087106424 -0.28935277 -514.81523 0 129212 -514.81523 -514.81523 -0.11973012 -0.18172547 -0.058387263 -0.11907761 -514.81523 0 Loop time of 0.442924 on 1 procs for 370 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.813867306 -514.815231567 -514.815231567 Force two-norm initial, final = 0.573075 0.000183943 Force max component initial, final = 0.523902 0.000143996 Final line search alpha, max atom move = 1 0.000143996 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37056 | 0.37056 | 0.37056 | 0.0 | 83.66 Neigh | 0.023991 | 0.023991 | 0.023991 | 0.0 | 5.42 Comm | 0.012912 | 0.012912 | 0.012912 | 0.0 | 2.92 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.08 Other | | 0.03502 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129212 -514.78767 -514.78767 93.504161 -100.98124 -68.102626 449.59635 -514.78767 0 129300 -514.7883 -514.7883 -9.7814508 3.9068296 -21.299221 -11.951961 -514.7883 0 129400 -514.7883 -514.7883 0.82159567 1.2684246 -1.7519197 2.9482821 -514.7883 0 129500 -514.78831 -514.78831 -0.7098472 -0.085714384 -0.3534458 -1.6903814 -514.78831 0 129600 -514.78831 -514.78831 -0.18039246 -0.050961303 -0.24978085 -0.24043522 -514.78831 0 129700 -514.78831 -514.78831 -0.11745764 -0.097769941 -0.17437439 -0.080228586 -514.78831 0 129758 -514.78831 -514.78831 -0.0014224785 0.023910141 -0.077495508 0.049317931 -514.78831 0 Loop time of 0.914468 on 1 procs for 546 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.787669852 -514.788305802 -514.788305802 Force two-norm initial, final = 0.388237 7.60775e-05 Force max component initial, final = 0.356233 6.14085e-05 Final line search alpha, max atom move = 1 6.14085e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8074 | 0.8074 | 0.8074 | 0.0 | 88.29 Neigh | 0.026082 | 0.026082 | 0.026082 | 0.0 | 2.85 Comm | 0.019769 | 0.019769 | 0.019769 | 0.0 | 2.16 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.07 Other | | 0.06047 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129758 -514.77403 -514.77403 48.977292 -31.482249 -55.953051 234.36718 -514.77403 0 129800 -514.7742 -514.7742 6.9959593 8.7836991 6.0298686 6.1743101 -514.7742 0 129900 -514.77421 -514.77421 -1.0303721 0.090021263 -1.4149963 -1.7661413 -514.77421 0 130000 -514.77421 -514.77421 -0.03095533 -0.048108385 -0.065058095 0.02030049 -514.77421 0 130100 -514.77421 -514.77421 0.00025894337 -0.00097864992 0.0030998403 -0.0013443602 -514.77421 0 130183 -514.77421 -514.77421 8.3694118e-06 -2.5907909e-06 -2.3992983e-06 3.0098324e-05 -514.77421 0 Loop time of 0.61685 on 1 procs for 425 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.774028344 -514.774209379 -514.774209379 Force two-norm initial, final = 0.202952 2.50219e-08 Force max component initial, final = 0.185713 2.38495e-08 Final line search alpha, max atom move = 1 2.38495e-08 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50098 | 0.50098 | 0.50098 | 0.0 | 81.22 Neigh | 0.01762 | 0.01762 | 0.01762 | 0.0 | 2.86 Comm | 0.023392 | 0.023392 | 0.023392 | 0.0 | 3.79 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.07 Other | | 0.07433 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130183 -514.77299 -514.77299 3.8730157 36.873666 -44.702378 19.447759 -514.77299 0 130200 -514.773 -514.773 6.5228692 16.673489 -0.59729576 3.4924144 -514.773 0 130300 -514.773 -514.773 0.14682652 -0.23306101 0.22745636 0.44608422 -514.773 0 130400 -514.773 -514.773 0.12085815 0.18954151 0.12495037 0.048082567 -514.773 0 130500 -514.773 -514.773 0.0021186639 -0.040118554 -0.014772644 0.061247191 -514.773 0 130600 -514.773 -514.773 0.00010270867 0.00066051484 -0.0038031048 0.003450716 -514.773 0 130700 -514.773 -514.773 4.2065647e-08 -3.3693885e-07 1.5430491e-08 4.477053e-07 -514.773 0 130800 -514.773 -514.773 -4.4994518e-09 -5.221884e-08 1.5453599e-08 2.3266885e-08 -514.773 0 130900 -514.773 -514.773 -8.1428801e-09 -7.5815271e-09 -9.753749e-09 -7.0933642e-09 -514.773 0 130909 -514.773 -514.773 3.896466e-09 1.0258299e-09 5.3087909e-09 5.3547771e-09 -514.773 0 Loop time of 1.28341 on 1 procs for 726 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.772990527 -514.773002285 -514.773002285 Force two-norm initial, final = 0.0510986 6.44001e-12 Force max component initial, final = 0.0354238 4.24332e-12 Final line search alpha, max atom move = 1 4.24332e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1283 | 1.1283 | 1.1283 | 0.0 | 87.91 Neigh | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.07 Comm | 0.038369 | 0.038369 | 0.038369 | 0.0 | 2.99 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.06 Other | | 0.1149 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130909 -514.78455 -514.78455 -40.027336 104.83251 -33.71857 -191.19595 -514.78455 0 131000 -514.78468 -514.78468 -5.2002902 -1.1391049 -14.565001 0.10323489 -514.78468 0 131100 -514.78468 -514.78468 0.69101698 1.1337338 -1.0647295 2.0040466 -514.78468 0 131200 -514.78468 -514.78468 -0.52640816 -1.5813813 -0.75603186 0.75818868 -514.78468 0 131300 -514.78468 -514.78468 -0.0067855738 -0.038217834 -0.01388663 0.031747742 -514.78468 0 131400 -514.78468 -514.78468 -0.0051957495 -0.015369793 0.00015616067 -0.00037361624 -514.78468 0 131500 -514.78468 -514.78468 7.9323554e-05 -0.00044540411 -0.0002848515 0.00096822628 -514.78468 0 131600 -514.78468 -514.78468 4.4321306e-06 1.243674e-06 -4.7560835e-05 5.9613553e-05 -514.78468 0 131700 -514.78468 -514.78468 1.8322074e-07 2.8908212e-07 9.6804627e-08 1.6377547e-07 -514.78468 0 131727 -514.78468 -514.78468 7.0407895e-08 6.3674763e-08 1.3283697e-07 1.4711948e-08 -514.78468 0 Loop time of 1.0496 on 1 procs for 818 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.784550819 -514.784678371 -514.784678371 Force two-norm initial, final = 0.182636 1.17723e-10 Force max component initial, final = 0.151511 1.05264e-10 Final line search alpha, max atom move = 1 1.05264e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92996 | 0.92996 | 0.92996 | 0.0 | 88.60 Neigh | 0.016899 | 0.016899 | 0.016899 | 0.0 | 1.61 Comm | 0.025623 | 0.025623 | 0.025623 | 0.0 | 2.44 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.08 Other | | 0.07613 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131727 -514.80865 -514.80865 -81.102328 172.9647 -22.142138 -394.12955 -514.80865 0 131800 -514.80916 -514.80916 -0.81865039 3.8030549 -7.4831222 1.2241161 -514.80916 0 131900 -514.80917 -514.80917 -1.7122682 -1.142724 -1.8038953 -2.1901854 -514.80917 0 132000 -514.80917 -514.80917 -1.86849 -1.3819042 -2.1017752 -2.1217905 -514.80917 0 132100 -514.80917 -514.80917 0.68753866 0.96462384 0.47505841 0.62293375 -514.80917 0 132140 -514.80917 -514.80917 -0.00061167957 0.012661053 -0.00071459867 -0.013781493 -514.80917 0 Loop time of 0.502106 on 1 procs for 413 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.808650052 -514.809167838 -514.809167838 Force two-norm initial, final = 0.357582 3.15046e-05 Force max component initial, final = 0.312313 1.0921e-05 Final line search alpha, max atom move = 1 1.0921e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41899 | 0.41899 | 0.41899 | 0.0 | 83.45 Neigh | 0.026952 | 0.026952 | 0.026952 | 0.0 | 5.37 Comm | 0.01482 | 0.01482 | 0.01482 | 0.0 | 2.95 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.08 Other | | 0.04085 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132140 -514.84514 -514.84514 -117.69259 241.77676 -9.1499252 -585.7046 -514.84514 0 132200 -514.84629 -514.84629 4.5455235 20.183565 -56.897874 50.35088 -514.84629 0 132300 -514.8463 -514.8463 -1.614151 -3.9925759 -2.6300395 1.7801624 -514.8463 0 132400 -514.8463 -514.8463 0.024268714 0.050280255 0.03616524 -0.013639354 -514.8463 0 132500 -514.8463 -514.8463 -1.7527381e-05 -1.9475244e-05 -1.3552797e-06 -3.175162e-05 -514.8463 0 132504 -514.8463 -514.8463 -0.00014090078 0.00053473494 0.0028982168 -0.0038556541 -514.8463 0 Loop time of 0.871994 on 1 procs for 364 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.84514104 -514.84630177 -514.84630177 Force two-norm initial, final = 0.526352 4.04095e-06 Force max component initial, final = 0.464086 3.05523e-06 Final line search alpha, max atom move = 1 3.05523e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70903 | 0.70903 | 0.70903 | 0.0 | 81.31 Neigh | 0.07108 | 0.07108 | 0.07108 | 0.0 | 8.15 Comm | 0.014538 | 0.014538 | 0.014538 | 0.0 | 1.67 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.05 Other | | 0.07682 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132504 -514.89363 -514.89363 -137.34965 327.49147 7.1110352 -746.65146 -514.89363 0 132600 -514.89561 -514.89561 -6.8267044 -8.980862 2.1123114 -13.611563 -514.89561 0 132700 -514.89562 -514.89562 1.075812 -0.82146071 1.4696853 2.5792113 -514.89562 0 132800 -514.89562 -514.89562 0.14619073 0.12778966 -0.3103484 0.62113093 -514.89562 0 132900 -514.89562 -514.89562 0.27432078 0.040805016 0.35459497 0.42756235 -514.89562 0 132971 -514.89562 -514.89562 0.00022989292 0.00020159696 0.00092540183 -0.00043732003 -514.89562 0 Loop time of 0.897119 on 1 procs for 467 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.893634162 -514.895616603 -514.895616603 Force two-norm initial, final = 0.678045 9.43343e-07 Force max component initial, final = 0.591549 7.33101e-07 Final line search alpha, max atom move = 1 7.33101e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77525 | 0.77525 | 0.77525 | 0.0 | 86.42 Neigh | 0.034505 | 0.034505 | 0.034505 | 0.0 | 3.85 Comm | 0.018654 | 0.018654 | 0.018654 | 0.0 | 2.08 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.06 Other | | 0.06811 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132971 -514.95383 -514.95383 -200.07325 321.91762 22.013638 -944.15102 -514.95383 0 133000 -514.95683 -514.95683 -16.856924 -17.371998 -0.75821648 -32.440557 -514.95683 0 133100 -514.957 -514.957 1.3547267 2.6828323 0.50556532 0.87578244 -514.957 0 133200 -514.957 -514.957 0.96499434 2.6786026 0.40740485 -0.19102441 -514.957 0 133300 -514.957 -514.957 0.12567619 0.14914523 0.19396226 0.033921083 -514.957 0 133400 -514.957 -514.957 0.00041078178 -0.00081456318 -0.0080427819 0.01008969 -514.957 0 133500 -514.957 -514.957 -0.0031964931 -0.015302752 -0.0028966779 0.0086099509 -514.957 0 133600 -514.957 -514.957 -0.00011630473 -0.0010345121 -0.00027472802 0.00096032591 -514.957 0 133700 -514.957 -514.957 -1.5377154e-06 1.0117245e-05 -1.2976798e-05 -1.7535929e-06 -514.957 0 133800 -514.957 -514.957 2.577822e-08 3.0071675e-08 2.1795929e-08 2.5467055e-08 -514.957 0 133874 -514.957 -514.957 -9.2635058e-09 -1.5439533e-08 1.0757589e-08 -2.3108574e-08 -514.957 0 Loop time of 1.34962 on 1 procs for 903 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.95383212 -514.957004682 -514.957004682 Force two-norm initial, final = 0.830523 2.51063e-11 Force max component initial, final = 0.747923 1.83074e-11 Final line search alpha, max atom move = 1 1.83074e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.148 | 1.148 | 1.148 | 0.0 | 85.06 Neigh | 0.077464 | 0.077464 | 0.077464 | 0.0 | 5.74 Comm | 0.031294 | 0.031294 | 0.031294 | 0.0 | 2.32 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.07 Other | | 0.09172 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133874 -515.02772 -515.02772 -331.8806 223.29351 31.595669 -1250.531 -515.02772 0 133900 -515.03231 -515.03231 -28.885361 -68.327719 164.10164 -182.43001 -515.03231 0 134000 -515.03292 -515.03292 -11.198179 -11.299751 -8.9148914 -13.379895 -515.03292 0 134100 -515.03295 -515.03295 1.4868676 3.0479815 3.6939468 -2.2813256 -515.03295 0 134200 -515.03296 -515.03296 -0.85141005 -2.2444512 -2.3113523 2.0015733 -515.03296 0 134300 -515.03296 -515.03296 0.053794401 0.14473014 -0.030556917 0.047209981 -515.03296 0 134400 -515.03296 -515.03296 -0.0065041497 2.0565085e-05 -0.015512894 -0.0040201204 -515.03296 0 134500 -515.03296 -515.03296 0.00013615533 0.00013503821 0.00021333082 6.0096964e-05 -515.03296 0 134600 -515.03296 -515.03296 -1.649136e-08 -1.4080718e-06 6.1360124e-07 7.4499651e-07 -515.03296 0 134678 -515.03296 -515.03296 -5.9288446e-09 -3.6366635e-08 2.1127129e-08 -2.5470276e-09 -515.03296 0 Loop time of 1.78877 on 1 procs for 804 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.027715091 -515.032955785 -515.032955785 Force two-norm initial, final = 1.05208 4.90444e-11 Force max component initial, final = 0.990432 2.87905e-11 Final line search alpha, max atom move = 1 2.87905e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4807 | 1.4807 | 1.4807 | 0.0 | 82.78 Neigh | 0.050429 | 0.050429 | 0.050429 | 0.0 | 2.82 Comm | 0.068024 | 0.068024 | 0.068024 | 0.0 | 3.80 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.05 Other | | 0.1886 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134678 -515.1196 -515.1196 -473.88641 74.030856 48.149235 -1543.8393 -515.1196 0 134700 -515.12621 -515.12621 -135.20854 -285.07969 99.18905 -219.73497 -515.12621 0 134800 -515.12718 -515.12718 24.838677 -8.9677453 74.689782 8.7939936 -515.12718 0 134900 -515.12721 -515.12721 0.2624843 0.37584287 0.49972481 -0.08811477 -515.12721 0 135000 -515.12721 -515.12721 -0.48598059 -0.9704221 -0.31933351 -0.16818616 -515.12721 0 135100 -515.12721 -515.12721 0.72226238 1.0056911 0.45221265 0.70888341 -515.12721 0 135200 -515.12721 -515.12721 -0.011361974 -0.016679598 -0.026445363 0.0090390397 -515.12721 0 135300 -515.12721 -515.12721 -0.00039733588 0.002210776 0.00081664662 -0.0042194302 -515.12721 0 135400 -515.12721 -515.12721 -1.2578418e-05 -0.0023206578 0.0028720519 -0.00058912934 -515.12721 0 135415 -515.12721 -515.12721 -0.00012316624 -0.00016057873 0.00025952014 -0.00046844013 -515.12721 0 Loop time of 0.923564 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.119599999 -515.12721472 -515.12721472 Force two-norm initial, final = 1.27536 4.43676e-07 Force max component initial, final = 1.22232 3.70917e-07 Final line search alpha, max atom move = 1 3.70917e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76963 | 0.76963 | 0.76963 | 0.0 | 83.33 Neigh | 0.050913 | 0.050913 | 0.050913 | 0.0 | 5.51 Comm | 0.02708 | 0.02708 | 0.02708 | 0.0 | 2.93 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.08 Other | | 0.07499 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 91 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135415 -515.23238 -515.23238 -549.91708 -37.579777 70.234441 -1682.4059 -515.23238 0 135500 -515.24136 -515.24136 5.2357024 96.505698 5.889205 -86.687796 -515.24136 0 135600 -515.24147 -515.24147 -2.3325714 -3.7930569 -4.1315452 0.9268879 -515.24147 0 135700 -515.24147 -515.24147 -0.78229677 -0.51524906 -1.2902498 -0.5413915 -515.24147 0 135800 -515.24147 -515.24147 0.0069461376 0.12053268 -0.068790274 -0.030903998 -515.24147 0 135900 -515.24147 -515.24147 -3.7539996e-05 -0.00090268125 0.00083055525 -4.0493986e-05 -515.24147 0 136000 -515.24147 -515.24147 -4.3767516e-06 -2.9312599e-05 -9.350901e-06 2.5533245e-05 -515.24147 0 136100 -515.24147 -515.24147 -1.6721574e-07 -3.3775395e-07 -8.4772685e-08 -7.9120598e-08 -515.24147 0 136200 -515.24147 -515.24147 -2.9807253e-09 -2.9339694e-09 -4.693444e-09 -1.3147624e-09 -515.24147 0 136254 -515.24147 -515.24147 -1.6803848e-09 2.6390298e-09 2.1036672e-09 -9.7838515e-09 -515.24147 0 Loop time of 1.62496 on 1 procs for 839 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.232378131 -515.241473315 -515.241473315 Force two-norm initial, final = 1.39111 8.46897e-12 Force max component initial, final = 1.33142 7.74336e-12 Final line search alpha, max atom move = 1 7.74336e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2769 | 1.2769 | 1.2769 | 0.0 | 78.58 Neigh | 0.10816 | 0.10816 | 0.10816 | 0.0 | 6.66 Comm | 0.066761 | 0.066761 | 0.066761 | 0.0 | 4.11 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.06 Other | | 0.1721 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136254 -515.36267 -515.36267 -517.73271 77.326901 52.828469 -1683.3535 -515.36267 0 136300 -515.37199 -515.37199 18.731072 -23.820163 6.882816 73.130562 -515.37199 0 136400 -515.37232 -515.37232 13.788688 1.6877516 22.286042 17.392272 -515.37232 0 136500 -515.37233 -515.37233 -0.72656245 0.97351743 -3.0624286 -0.090776184 -515.37233 0 136600 -515.37233 -515.37233 0.37018176 0.065261891 1.0936446 -0.048361199 -515.37233 0 136700 -515.37233 -515.37233 -0.046254304 -0.032104065 0.19195554 -0.29861439 -515.37233 0 136725 -515.37233 -515.37233 0.0064216599 0.012538738 0.014362412 -0.0076361704 -515.37233 0 Loop time of 0.783634 on 1 procs for 471 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.362667752 -515.3723318 -515.3723318 Force two-norm initial, final = 1.39784 1.69705e-05 Force max component initial, final = 1.33151 1.1355e-05 Final line search alpha, max atom move = 1 1.1355e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62957 | 0.62957 | 0.62957 | 0.0 | 80.34 Neigh | 0.059588 | 0.059588 | 0.059588 | 0.0 | 7.60 Comm | 0.04022 | 0.04022 | 0.04022 | 0.0 | 5.13 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.07 Other | | 0.05361 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 97 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136725 -515.50345 -515.50345 -424.46186 210.30088 118.36742 -1602.0539 -515.50345 0 136800 -515.51255 -515.51255 -92.03295 -55.447577 -90.292497 -130.35878 -515.51255 0 136900 -515.51274 -515.51274 -5.7113098 -10.858541 5.2734031 -11.548792 -515.51274 0 137000 -515.51275 -515.51275 0.0052729922 -0.13091934 0.21362323 -0.066884907 -515.51275 0 137100 -515.51275 -515.51275 0.16844871 1.5520484 0.43558245 -1.4822847 -515.51275 0 137200 -515.51275 -515.51275 -0.0082945378 -0.00013048116 -0.019253718 -0.0054994142 -515.51275 0 137262 -515.51275 -515.51275 -0.0019250538 -0.0023573562 -0.0010671737 -0.0023506316 -515.51275 0 Loop time of 0.765241 on 1 procs for 537 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.503452026 -515.51274782 -515.51274782 Force two-norm initial, final = 1.34745 3.01957e-06 Force max component initial, final = 1.26661 1.86275e-06 Final line search alpha, max atom move = 1 1.86275e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6161 | 0.6161 | 0.6161 | 0.0 | 80.51 Neigh | 0.063881 | 0.063881 | 0.063881 | 0.0 | 8.35 Comm | 0.023088 | 0.023088 | 0.023088 | 0.0 | 3.02 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.08 Other | | 0.06147 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137262 -515.64543 -515.64543 -298.85638 323.24444 206.94606 -1426.7596 -515.64543 0 137300 -515.65299 -515.65299 68.791871 112.65571 9.5823952 84.137508 -515.65299 0 137400 -515.65341 -515.65341 -13.46471 0.72601664 -30.617439 -10.502707 -515.65341 0 137500 -515.65345 -515.65345 1.3837841 1.0794435 1.4480297 1.6238791 -515.65345 0 137600 -515.65345 -515.65345 0.36007802 1.9414188 0.5805891 -1.4417739 -515.65345 0 137700 -515.65345 -515.65345 0.083919614 0.068463455 0.093965044 0.089330341 -515.65345 0 137800 -515.65345 -515.65345 0.0034157576 0.0064371777 0.04957352 -0.045763425 -515.65345 0 137900 -515.65345 -515.65345 0.0035091041 0.0032496211 0.0046525783 0.0026251128 -515.65345 0 138000 -515.65345 -515.65345 1.4137302e-06 -1.8126686e-05 -2.3786066e-05 4.6153943e-05 -515.65345 0 138100 -515.65345 -515.65345 1.1229931e-08 1.2389473e-08 1.2197937e-08 9.1023845e-09 -515.65345 0 138190 -515.65345 -515.65345 8.5124317e-10 2.7209974e-09 1.3203147e-09 -1.4875826e-09 -515.65345 0 Loop time of 1.31839 on 1 procs for 928 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.645434057 -515.653448041 -515.653448041 Force two-norm initial, final = 1.23222 7.38928e-12 Force max component initial, final = 1.12759 2.14941e-12 Final line search alpha, max atom move = 1 2.14941e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1082 | 1.1082 | 1.1082 | 0.0 | 84.06 Neigh | 0.065423 | 0.065423 | 0.065423 | 0.0 | 4.96 Comm | 0.037096 | 0.037096 | 0.037096 | 0.0 | 2.81 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.08 Other | | 0.1064 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138190 -515.77796 -515.77796 -205.85588 308.7369 312.8274 -1239.1319 -515.77796 0 138200 -515.78257 -515.78257 -424.01832 -417.66281 -678.80203 -175.59011 -515.78257 0 138300 -515.78397 -515.78397 -17.669395 -16.847014 -41.323789 5.1626199 -515.78397 0 138400 -515.78404 -515.78404 -5.7769759 2.6066312 -20.494611 0.55705252 -515.78404 0 138500 -515.78404 -515.78404 -2.131079 -2.4216751 -3.0452767 -0.92628535 -515.78404 0 138600 -515.78404 -515.78404 0.02079541 0.046962109 -0.099406241 0.11483036 -515.78404 0 138700 -515.78404 -515.78404 0.00018955667 0.00039677109 -0.00053925873 0.00071115766 -515.78404 0 138800 -515.78404 -515.78404 2.9183778e-05 0.00013168716 -4.2036e-05 -2.0998232e-06 -515.78404 0 138900 -515.78404 -515.78404 1.9837743e-07 2.5428742e-05 -1.4062743e-05 -1.0770867e-05 -515.78404 0 139000 -515.78404 -515.78404 -1.2532731e-08 1.6471817e-07 -2.5408904e-07 5.1772675e-08 -515.78404 0 139037 -515.78404 -515.78404 4.9836376e-09 6.6391083e-09 -1.1044207e-08 1.9356012e-08 -515.78404 0 Loop time of 1.39681 on 1 procs for 847 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.777956868 -515.784040775 -515.784040775 Force two-norm initial, final = 1.0952 2.27995e-11 Force max component initial, final = 0.979024 1.52971e-11 Final line search alpha, max atom move = 1 1.52971e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.156 | 1.156 | 1.156 | 0.0 | 82.76 Neigh | 0.1062 | 0.1062 | 0.1062 | 0.0 | 7.60 Comm | 0.035331 | 0.035331 | 0.035331 | 0.0 | 2.53 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.08 Other | | 0.09785 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 163 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139037 -515.88974 -515.88974 -244.73101 29.839463 286.11485 -1050.1474 -515.88974 0 139100 -515.89378 -515.89378 -10.36294 -4.9662056 -32.103718 5.9811043 -515.89378 0 139200 -515.89387 -515.89387 0.33193357 -0.63892553 1.7782818 -0.14355558 -515.89387 0 139300 -515.89387 -515.89387 0.044311913 0.037674232 0.07585883 0.019402677 -515.89387 0 139400 -515.89387 -515.89387 0.0014863849 0.00053875247 0.00058592954 0.0033344726 -515.89387 0 139500 -515.89387 -515.89387 1.2577637e-08 -2.7902592e-07 2.6574218e-07 5.1016652e-08 -515.89387 0 139600 -515.89387 -515.89387 6.1999649e-09 7.2603222e-09 5.6407005e-09 5.6988721e-09 -515.89387 0 139632 -515.89387 -515.89387 -1.2837495e-08 -9.7048682e-09 -1.0905439e-08 -1.7902179e-08 -515.89387 0 Loop time of 0.768382 on 1 procs for 595 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889744507 -515.893871718 -515.893871718 Force two-norm initial, final = 0.906867 1.93195e-11 Force max component initial, final = 0.82955 1.41445e-11 Final line search alpha, max atom move = 1 1.41445e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6301 | 0.6301 | 0.6301 | 0.0 | 82.00 Neigh | 0.041823 | 0.041823 | 0.041823 | 0.0 | 5.44 Comm | 0.020708 | 0.020708 | 0.020708 | 0.0 | 2.70 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.08 Other | | 0.07502 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139632 -515.9704 -515.9704 -234.64377 -249.80076 341.25814 -795.38869 -515.9704 0 139700 -515.97255 -515.97255 -2.1808202 -54.979212 45.966684 2.4700674 -515.97255 0 139800 -515.97259 -515.97259 3.5169033 0.7436641 4.9270603 4.8799856 -515.97259 0 139900 -515.97259 -515.97259 -1.5619502 1.6250368 -3.5089507 -2.8019367 -515.97259 0 140000 -515.97259 -515.97259 -0.638263 -0.82071628 -0.30553683 -0.7885359 -515.97259 0 140100 -515.97259 -515.97259 0.32039102 0.49853975 0.29023915 0.17239417 -515.97259 0 140186 -515.97259 -515.97259 0.081378827 0.081345462 0.080690427 0.082100593 -515.97259 0 Loop time of 0.659438 on 1 procs for 554 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.970397422 -515.972590762 -515.972590762 Force two-norm initial, final = 0.740732 0.000143816 Force max component initial, final = 0.6282 6.48513e-05 Final line search alpha, max atom move = 1 6.48513e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54917 | 0.54917 | 0.54917 | 0.0 | 83.28 Neigh | 0.038962 | 0.038962 | 0.038962 | 0.0 | 5.91 Comm | 0.019431 | 0.019431 | 0.019431 | 0.0 | 2.95 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.08 Other | | 0.05122 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140186 -516.01343 -516.01343 -178.03271 -492.89611 404.89781 -446.09983 -516.01343 0 140200 -516.01405 -516.01405 -81.899075 -263.80475 -54.270776 72.378302 -516.01405 0 140300 -516.01417 -516.01417 1.213922 0.58040008 1.8319114 1.2294545 -516.01417 0 140400 -516.01417 -516.01417 1.4143302 -0.020327924 2.2271634 2.0361553 -516.01417 0 140500 -516.01417 -516.01417 1.2318851 2.0815723 1.3713443 0.2427387 -516.01417 0 140600 -516.01417 -516.01417 0.09973425 0.65425303 -0.62883953 0.27378925 -516.01417 0 140700 -516.01417 -516.01417 0.0018389256 0.019711196 -0.011229298 -0.0029651204 -516.01417 0 140800 -516.01417 -516.01417 1.508385e-05 3.1339605e-05 9.7332307e-06 4.1787152e-06 -516.01417 0 140900 -516.01417 -516.01417 1.478386e-06 1.3819139e-05 -1.4694395e-07 -9.2370369e-06 -516.01417 0 140965 -516.01417 -516.01417 -8.1909504e-12 6.8015103e-09 -2.5162547e-08 1.8336464e-08 -516.01417 0 Loop time of 1.32395 on 1 procs for 779 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.013432391 -516.014173562 -516.014173562 Force two-norm initial, final = 0.625005 4.06769e-11 Force max component initial, final = 0.389234 1.98639e-11 Final line search alpha, max atom move = 1 1.98639e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1557 | 1.1557 | 1.1557 | 0.0 | 87.29 Neigh | 0.022154 | 0.022154 | 0.022154 | 0.0 | 1.67 Comm | 0.026123 | 0.026123 | 0.026123 | 0.0 | 1.97 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.06 Other | | 0.119 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140965 -516.01835 -516.01835 -26.954311 -511.44958 471.80045 -41.213799 -516.01835 0 141000 -516.01848 -516.01848 -1.598366 -7.3310948 4.4752681 -1.9392713 -516.01848 0 141100 -516.01849 -516.01849 -0.092753669 0.33947603 0.21242704 -0.83016407 -516.01849 0 141200 -516.01849 -516.01849 -0.26981155 -0.22361219 -0.41580212 -0.17002034 -516.01849 0 141300 -516.01849 -516.01849 -0.19801012 -0.18764218 -0.063168123 -0.34322005 -516.01849 0 141400 -516.01849 -516.01849 0.002195596 -0.0021905033 0.006925603 0.0018516884 -516.01849 0 141475 -516.01849 -516.01849 -8.4774712e-06 1.5372232e-05 -2.8977058e-05 -1.1827588e-05 -516.01849 0 Loop time of 0.880546 on 1 procs for 510 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.018347814 -516.01848577 -516.01848577 Force two-norm initial, final = 0.551141 2.97261e-08 Force max component initial, final = 0.403844 2.28746e-08 Final line search alpha, max atom move = 1 2.28746e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79017 | 0.79017 | 0.79017 | 0.0 | 89.74 Neigh | 0.0087085 | 0.0087085 | 0.0087085 | 0.0 | 0.99 Comm | 0.016289 | 0.016289 | 0.016289 | 0.0 | 1.85 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.06 Other | | 0.06476 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141475 -515.98039 -515.98039 171.24212 42.185883 57.07163 414.46885 -515.98039 0 141500 -515.98089 -515.98089 7.5323982 4.7701832 5.3277958 12.499215 -515.98089 0 141600 -515.98092 -515.98092 1.7283864 0.5902725 2.3687475 2.2261392 -515.98092 0 141700 -515.98092 -515.98092 1.2755207 0.35907785 2.0459158 1.4215684 -515.98092 0 141800 -515.98092 -515.98092 -0.3112461 -0.10020143 0.2752946 -1.1088315 -515.98092 0 141900 -515.98092 -515.98092 0.027218766 0.25702595 -0.044015702 -0.13135396 -515.98092 0 142000 -515.98092 -515.98092 0.0014577973 0.0027362279 0.0025144014 -0.00087723737 -515.98092 0 142100 -515.98092 -515.98092 0.0001493213 9.9540635e-05 0.0002691587 7.9264576e-05 -515.98092 0 142200 -515.98092 -515.98092 -1.9884215e-05 -0.00038135539 6.0931653e-05 0.0002607711 -515.98092 0 142268 -515.98092 -515.98092 4.4640828e-07 -7.9852667e-08 1.3342795e-06 8.4798039e-08 -515.98092 0 Loop time of 0.982219 on 1 procs for 793 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.980392561 -515.980920363 -515.980920363 Force two-norm initial, final = 0.34781 1.06156e-09 Force max component initial, final = 0.327262 1.05365e-09 Final line search alpha, max atom move = 1 1.05365e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85655 | 0.85655 | 0.85655 | 0.0 | 87.21 Neigh | 0.020791 | 0.020791 | 0.020791 | 0.0 | 2.12 Comm | 0.026095 | 0.026095 | 0.026095 | 0.0 | 2.66 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.08 Other | | 0.07781 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142268 -515.94683 -515.94683 133.57674 -462.79311 475.07213 388.45119 -515.94683 0 142300 -515.94736 -515.94736 -23.269272 -28.952063 44.140608 -84.996361 -515.94736 0 142400 -515.9474 -515.9474 -0.3562429 -0.9337693 -0.23206145 0.097102059 -515.9474 0 142500 -515.9474 -515.9474 0.3034536 0.7347961 -0.16829748 0.34386218 -515.9474 0 142600 -515.9474 -515.9474 0.2261923 -0.0093658348 0.31461704 0.37332571 -515.9474 0 142700 -515.9474 -515.9474 -0.10801465 -0.11058872 -0.10735953 -0.10609569 -515.9474 0 142800 -515.9474 -515.9474 -0.029200652 -0.11835556 -0.032095459 0.062849064 -515.9474 0 142900 -515.9474 -515.9474 0.017784143 0.021328942 0.015970216 0.016053271 -515.9474 0 142959 -515.9474 -515.9474 -0.0024922285 -0.015146682 0.0015337462 0.0061362503 -515.9474 0 Loop time of 0.964956 on 1 procs for 691 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.946825401 -515.947397997 -515.947397997 Force two-norm initial, final = 0.614871 1.32431e-05 Force max component initial, final = 0.37515 1.19649e-05 Final line search alpha, max atom move = 1 1.19649e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81729 | 0.81729 | 0.81729 | 0.0 | 84.70 Neigh | 0.049881 | 0.049881 | 0.049881 | 0.0 | 5.17 Comm | 0.022303 | 0.022303 | 0.022303 | 0.0 | 2.31 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.07 Other | | 0.07466 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142959 -515.89287 -515.89287 130.33786 -523.21091 364.57299 549.6515 -515.89287 0 143000 -515.89388 -515.89388 -0.26853293 38.795366 42.818627 -82.419592 -515.89388 0 143100 -515.89393 -515.89393 3.2926673 0.82415067 6.3758164 2.6780349 -515.89393 0 143200 -515.89393 -515.89393 0.29570133 0.60171632 -0.21288713 0.49827481 -515.89393 0 143300 -515.89393 -515.89393 -0.21558127 -0.33396515 -0.40496515 0.092186501 -515.89393 0 143400 -515.89393 -515.89393 0.1408769 0.10246855 0.13218771 0.18797444 -515.89393 0 143500 -515.89393 -515.89393 0.063858283 0.078734861 0.093844326 0.018995662 -515.89393 0 143531 -515.89393 -515.89393 0.0021659982 0.030945847 0.014508261 -0.038956113 -515.89393 0 Loop time of 0.877248 on 1 procs for 572 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.892872969 -515.893926705 -515.893926705 Force two-norm initial, final = 0.68001 6.05164e-05 Force max component initial, final = 0.434078 3.07619e-05 Final line search alpha, max atom move = 1 3.07619e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73273 | 0.73273 | 0.73273 | 0.0 | 83.53 Neigh | 0.032305 | 0.032305 | 0.032305 | 0.0 | 3.68 Comm | 0.021324 | 0.021324 | 0.021324 | 0.0 | 2.43 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.07 Other | | 0.09018 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143531 -515.83016 -515.83016 154.59735 -463.05196 314.29703 612.547 -515.83016 0 143600 -515.83149 -515.83149 1.6516522 -41.493702 13.131657 33.317002 -515.83149 0 143700 -515.8315 -515.8315 -3.6551558 -3.1796522 -4.5660064 -3.2198087 -515.8315 0 143800 -515.8315 -515.8315 -0.80344424 -1.3091694 -1.9937717 0.89260834 -515.8315 0 143900 -515.8315 -515.8315 0.027865093 -0.41579063 0.0051682272 0.49421768 -515.8315 0 144000 -515.8315 -515.8315 -0.082949985 -0.08070105 -0.10036467 -0.067784231 -515.8315 0 144100 -515.8315 -515.8315 0.00052015285 -0.012109441 -0.0061199967 0.019789896 -515.8315 0 144200 -515.8315 -515.8315 0.0005092695 0.00054004401 0.00049251351 0.00049525099 -515.8315 0 144300 -515.8315 -515.8315 -5.6111709e-09 -2.3804802e-08 -2.2612835e-08 2.9584125e-08 -515.8315 0 144301 -515.8315 -515.8315 4.2727747e-07 3.7172207e-07 4.2905507e-07 4.8105527e-07 -515.8315 0 Loop time of 1.19388 on 1 procs for 770 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.830162472 -515.831501457 -515.831501457 Force two-norm initial, final = 0.676092 5.89901e-10 Force max component initial, final = 0.483791 3.79901e-10 Final line search alpha, max atom move = 1 3.79901e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0054 | 1.0054 | 1.0054 | 0.0 | 84.21 Neigh | 0.036191 | 0.036191 | 0.036191 | 0.0 | 3.03 Comm | 0.02835 | 0.02835 | 0.02835 | 0.0 | 2.37 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.07 Other | | 0.1228 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144301 -515.76692 -515.76692 118.04267 -504.13376 262.46178 595.79998 -515.76692 0 144400 -515.76821 -515.76821 1.092309 5.3969766 2.7743035 -4.8943531 -515.76821 0 144500 -515.76822 -515.76822 0.32868305 -0.15665422 0.50446178 0.6382416 -515.76822 0 144600 -515.76822 -515.76822 0.061805976 0.14493666 0.15234411 -0.11186285 -515.76822 0 144666 -515.76822 -515.76822 0.0021939188 -0.0052064498 0.00012413863 0.011664068 -515.76822 0 Loop time of 0.475904 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.766920962 -515.768215379 -515.768215379 Force two-norm initial, final = 0.670543 2.10472e-05 Force max component initial, final = 0.470614 9.21218e-06 Final line search alpha, max atom move = 1 9.21218e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39482 | 0.39482 | 0.39482 | 0.0 | 82.96 Neigh | 0.026847 | 0.026847 | 0.026847 | 0.0 | 5.64 Comm | 0.014277 | 0.014277 | 0.014277 | 0.0 | 3.00 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.09 Other | | 0.0395 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144666 -515.70733 -515.70733 122.09451 -435.91271 234.49273 567.7035 -515.70733 0 144700 -515.70831 -515.70831 3.8029516 56.615447 -23.56034 -21.646252 -515.70831 0 144800 -515.70838 -515.70838 -0.012602819 0.4922642 -1.7405673 1.2104946 -515.70838 0 144900 -515.70838 -515.70838 -0.073493536 0.13229521 -0.22658675 -0.12618907 -515.70838 0 144995 -515.70838 -515.70838 0.010056263 0.018457637 0.0018922516 0.0098188993 -515.70838 0 Loop time of 0.566958 on 1 procs for 329 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.707325175 -515.708377678 -515.708377678 Force two-norm initial, final = 0.612721 2.30776e-05 Force max component initial, final = 0.448462 1.45846e-05 Final line search alpha, max atom move = 1 1.45846e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44786 | 0.44786 | 0.44786 | 0.0 | 78.99 Neigh | 0.05681 | 0.05681 | 0.05681 | 0.0 | 10.02 Comm | 0.012631 | 0.012631 | 0.012631 | 0.0 | 2.23 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.06 Other | | 0.04924 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144995 -515.65655 -515.65655 78.914011 -354.88274 119.20243 472.42234 -515.65655 0 145000 -515.65702 -515.65702 -79.310299 -67.933849 -183.60024 13.603193 -515.65702 0 145100 -515.65722 -515.65722 -0.67874806 -6.8643891 -0.38823008 5.216375 -515.65722 0 145200 -515.65722 -515.65722 -0.87897204 -1.5014387 -0.72860134 -0.40687605 -515.65722 0 145300 -515.65722 -515.65722 0.43557383 1.1022691 0.43046893 -0.22601653 -515.65722 0 145400 -515.65722 -515.65722 -0.24969312 -0.2237486 -0.31016368 -0.21516708 -515.65722 0 145500 -515.65722 -515.65722 -0.0016771033 -0.0013306574 -0.0040148294 0.00031417695 -515.65722 0 145600 -515.65722 -515.65722 -0.00067134148 -0.0037047628 0.00040585647 0.0012848819 -515.65722 0 145700 -515.65722 -515.65722 -6.0334129e-07 4.3404344e-07 -7.2853158e-07 -1.5155357e-06 -515.65722 0 145800 -515.65722 -515.65722 4.4537003e-07 4.1853226e-07 5.454558e-07 3.7212202e-07 -515.65722 0 145900 -515.65722 -515.65722 8.4754895e-09 4.340634e-09 8.79739e-09 1.2288444e-08 -515.65722 0 146000 -515.65722 -515.65722 -2.2206507e-09 -3.4029904e-09 -7.1471801e-10 -2.5442438e-09 -515.65722 0 146100 -515.65722 -515.65722 -1.0229752e-08 -2.339219e-08 -1.1143857e-08 3.8467924e-09 -515.65722 0 146200 -515.65722 -515.65722 -6.4139003e-09 -7.2241585e-09 -6.1192262e-09 -5.8983161e-09 -515.65722 0 146203 -515.65722 -515.65722 -2.3892521e-09 -1.2137998e-09 -5.5509648e-09 -4.0299173e-10 -515.65722 0 Loop time of 1.97621 on 1 procs for 1208 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.656551747 -515.657224723 -515.657224723 Force two-norm initial, final = 0.489426 4.95526e-12 Force max component initial, final = 0.373225 4.38555e-12 Final line search alpha, max atom move = 1 4.38555e-12 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6783 | 1.6783 | 1.6783 | 0.0 | 84.93 Neigh | 0.032758 | 0.032758 | 0.032758 | 0.0 | 1.66 Comm | 0.042934 | 0.042934 | 0.042934 | 0.0 | 2.17 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.02 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.07 Other | | 0.2206 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146203 -515.61803 -515.61803 100.09471 -184.24719 81.574037 402.95727 -515.61803 0 146300 -515.61838 -515.61838 -6.0454789 -10.745859 2.2557796 -9.6463575 -515.61838 0 146400 -515.61839 -515.61839 0.10027847 0.030982376 0.56813741 -0.29828438 -515.61839 0 146500 -515.61839 -515.61839 0.012607337 0.061617273 -0.051208271 0.027413009 -515.61839 0 146600 -515.61839 -515.61839 0.074183714 0.084054808 0.059128331 0.079368004 -515.61839 0 146700 -515.61839 -515.61839 -0.0074001404 -0.0075118427 -0.0067045059 -0.0079840725 -515.61839 0 146800 -515.61839 -515.61839 0.00024649363 0.00047753541 -0.0001762513 0.00043819679 -515.61839 0 146900 -515.61839 -515.61839 -0.00010650052 -0.00020419505 7.2579106e-05 -0.0001878856 -515.61839 0 146902 -515.61839 -515.61839 -4.1447176e-06 4.0994113e-06 -3.316606e-05 1.6632496e-05 -515.61839 0 Loop time of 1.56847 on 1 procs for 699 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.618025807 -515.61838511 -515.61838511 Force two-norm initial, final = 0.36428 6.0807e-08 Force max component initial, final = 0.31837 2.62056e-08 Final line search alpha, max atom move = 1 2.62056e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3355 | 1.3355 | 1.3355 | 0.0 | 85.15 Neigh | 0.030341 | 0.030341 | 0.030341 | 0.0 | 1.93 Comm | 0.043911 | 0.043911 | 0.043911 | 0.0 | 2.80 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.05 Other | | 0.1577 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146902 -515.59327 -515.59327 93.788217 -22.416019 33.110544 270.67013 -515.59327 0 147000 -515.59339 -515.59339 -1.7780552 -2.9504608 -3.0324832 0.6487783 -515.59339 0 147100 -515.59339 -515.59339 -0.54264896 -0.48893334 -0.54629277 -0.59272076 -515.59339 0 147200 -515.59339 -515.59339 -0.038758742 -0.40614876 -0.17320719 0.46307972 -515.59339 0 147300 -515.59339 -515.59339 0.0011272439 0.004932731 0.00611261 -0.0076636094 -515.59339 0 147400 -515.59339 -515.59339 -0.00055282442 -0.00023457155 -0.0028426411 0.0014187394 -515.59339 0 147422 -515.59339 -515.59339 -4.0180021e-05 -0.00013977372 0.00020440934 -0.00018517569 -515.59339 0 Loop time of 0.747783 on 1 procs for 520 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.593271672 -515.593388828 -515.593388828 Force two-norm initial, final = 0.219437 3.26292e-07 Force max component initial, final = 0.213867 1.61524e-07 Final line search alpha, max atom move = 1 1.61524e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63765 | 0.63765 | 0.63765 | 0.0 | 85.27 Neigh | 0.013629 | 0.013629 | 0.013629 | 0.0 | 1.82 Comm | 0.017731 | 0.017731 | 0.017731 | 0.0 | 2.37 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.08 Other | | 0.07808 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147422 -515.58316 -515.58316 57.749669 141.09902 -58.510863 90.660849 -515.58316 0 147500 -515.58318 -515.58318 3.5413037 3.677817 3.6342562 3.311838 -515.58318 0 147600 -515.58318 -515.58318 -0.28758971 -1.9290669 -0.28983059 1.3561283 -515.58318 0 147700 -515.58318 -515.58318 0.16102584 0.20109196 0.19172016 0.090265384 -515.58318 0 147725 -515.58318 -515.58318 -0.0079071632 -0.072875356 -0.057493526 0.10664739 -515.58318 0 Loop time of 0.409536 on 1 procs for 303 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.583160927 -515.583183575 -515.583183575 Force two-norm initial, final = 0.141536 0.000134551 Force max component initial, final = 0.111495 8.42722e-05 Final line search alpha, max atom move = 1 8.42722e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35634 | 0.35634 | 0.35634 | 0.0 | 87.01 Neigh | 0.0047963 | 0.0047963 | 0.0047963 | 0.0 | 1.17 Comm | 0.011577 | 0.011577 | 0.011577 | 0.0 | 2.83 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.08 Other | | 0.0364 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147725 -515.58815 -515.58815 -17.328561 219.37355 -88.060981 -183.29825 -515.58815 0 147800 -515.58836 -515.58836 -6.3903059 -4.1192782 -5.6444314 -9.4072081 -515.58836 0 147900 -515.58837 -515.58837 0.9082158 0.71284812 1.2290916 0.78270764 -515.58837 0 148000 -515.58837 -515.58837 0.24725495 0.3001412 0.38184799 0.059775676 -515.58837 0 148100 -515.58837 -515.58837 0.0008618303 -0.091810232 0.030953647 0.063442076 -515.58837 0 148191 -515.58837 -515.58837 -0.0020564187 0.0070284787 -0.0064547083 -0.0067430264 -515.58837 0 Loop time of 0.824031 on 1 procs for 466 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.588145771 -515.588367496 -515.588367496 Force two-norm initial, final = 0.244226 9.27613e-06 Force max component initial, final = 0.173352 5.55333e-06 Final line search alpha, max atom move = 1 5.55333e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73461 | 0.73461 | 0.73461 | 0.0 | 89.15 Neigh | 0.016764 | 0.016764 | 0.016764 | 0.0 | 2.03 Comm | 0.017882 | 0.017882 | 0.017882 | 0.0 | 2.17 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.07 Other | | 0.0541 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148191 -515.60888 -515.60888 -62.358986 289.71109 -117.63304 -359.155 -515.60888 0 148200 -515.60935 -515.60935 -2.7453692 9.9243732 -132.20051 114.04003 -515.60935 0 148300 -515.60949 -515.60949 -19.445854 -3.059213 -22.602285 -32.676065 -515.60949 0 148400 -515.60949 -515.60949 -1.366043 -1.2801316 -0.10094502 -2.7170524 -515.60949 0 148500 -515.60949 -515.60949 0.22133792 0.35240603 -0.31417187 0.6257796 -515.60949 0 148600 -515.60949 -515.60949 -0.01758034 -0.072284962 -0.033768961 0.053312904 -515.60949 0 148700 -515.60949 -515.60949 0.00036744856 0.0034004379 0.00074427679 -0.003042369 -515.60949 0 148800 -515.60949 -515.60949 -0.00024884021 -0.00058406735 -0.0040666742 0.0039042209 -515.60949 0 148900 -515.60949 -515.60949 -1.8521982e-09 3.0864383e-06 2.3074896e-05 -2.6166891e-05 -515.60949 0 149000 -515.60949 -515.60949 -4.3280354e-08 -4.2375609e-08 -3.8202603e-08 -4.9262851e-08 -515.60949 0 149048 -515.60949 -515.60949 9.2180018e-09 9.777189e-09 1.0844228e-08 7.0325881e-09 -515.60949 0 Loop time of 1.72581 on 1 procs for 857 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.608883884 -515.609488423 -515.609488423 Force two-norm initial, final = 0.389276 1.62509e-11 Force max component initial, final = 0.283799 8.56837e-12 Final line search alpha, max atom move = 1 8.56837e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4488 | 1.4488 | 1.4488 | 0.0 | 83.95 Neigh | 0.078977 | 0.078977 | 0.078977 | 0.0 | 4.58 Comm | 0.041362 | 0.041362 | 0.041362 | 0.0 | 2.40 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.05 Other | | 0.1555 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149048 -515.64409 -515.64409 -100.94553 359.85773 -191.12976 -471.56457 -515.64409 0 149100 -515.64504 -515.64504 21.821327 32.171292 18.41354 14.879151 -515.64504 0 149200 -515.64507 -515.64507 -0.89807723 -3.0181774 -0.10203716 0.42598286 -515.64507 0 149300 -515.64507 -515.64507 0.18238117 0.10688893 -0.056342837 0.49659743 -515.64507 0 149400 -515.64507 -515.64507 -1.1448234 -2.1067717 -0.83122119 -0.49647745 -515.64507 0 149500 -515.64507 -515.64507 -0.18508633 -0.39526833 0.31344417 -0.47343482 -515.64507 0 149600 -515.64507 -515.64507 -0.0020297832 -0.096802863 0.1751853 -0.084471787 -515.64507 0 149700 -515.64507 -515.64507 -0.12795843 -0.18954073 -0.01375664 -0.18057793 -515.64507 0 149720 -515.64507 -515.64507 -0.047403348 -0.067362235 0.00084666352 -0.075694473 -515.64507 0 Loop time of 1.03482 on 1 procs for 672 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.644088697 -515.645068703 -515.645068703 Force two-norm initial, final = 0.509793 9.55003e-05 Force max component initial, final = 0.372585 5.98116e-05 Final line search alpha, max atom move = 1 5.98116e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87126 | 0.87126 | 0.87126 | 0.0 | 84.19 Neigh | 0.046886 | 0.046886 | 0.046886 | 0.0 | 4.53 Comm | 0.048637 | 0.048637 | 0.048637 | 0.0 | 4.70 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.07 Other | | 0.06719 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149720 -515.68864 -515.68864 -42.126266 518.52239 -186.49664 -458.40455 -515.68864 0 149800 -515.6899 -515.6899 -5.0834478 17.563793 -13.525656 -19.288481 -515.6899 0 149900 -515.68992 -515.68992 -0.1102171 3.0720614 -0.17103583 -3.2316769 -515.68992 0 150000 -515.68992 -515.68992 -0.61084894 -0.11552916 -1.0876037 -0.62941401 -515.68992 0 150100 -515.68992 -515.68992 0.00055145412 -0.0053229115 0.00021706296 0.0067602109 -515.68992 0 150200 -515.68992 -515.68992 -8.5981648e-05 -0.00087733199 -0.00020285654 0.00082224358 -515.68992 0 150300 -515.68992 -515.68992 -1.8733867e-05 -2.3820986e-05 -9.140408e-06 -2.3240208e-05 -515.68992 0 150305 -515.68992 -515.68992 -2.1291562e-07 2.3619622e-07 -1.9164545e-06 1.0415114e-06 -515.68992 0 Loop time of 1.02106 on 1 procs for 585 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688640651 -515.689918298 -515.689918298 Force two-norm initial, final = 0.584787 5.23985e-09 Force max component initial, final = 0.409635 1.51395e-09 Final line search alpha, max atom move = 1 1.51395e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88162 | 0.88162 | 0.88162 | 0.0 | 86.34 Neigh | 0.05938 | 0.05938 | 0.05938 | 0.0 | 5.82 Comm | 0.020636 | 0.020636 | 0.020636 | 0.0 | 2.02 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.06 Other | | 0.05866 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 51 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150305 -515.73828 -515.73828 -109.43145 454.39399 -232.78772 -549.90061 -515.73828 0 150400 -515.73972 -515.73972 -3.7958045 -5.3380676 -6.025618 -0.023727947 -515.73972 0 150500 -515.73974 -515.73974 0.9633568 0.37964392 0.49482033 2.0156062 -515.73974 0 150600 -515.73974 -515.73974 -0.029069386 0.0299238 -0.045511593 -0.071620365 -515.73974 0 150700 -515.73974 -515.73974 0.0063572284 -0.041870248 0.029724324 0.031217609 -515.73974 0 150800 -515.73974 -515.73974 0.00016612586 0.001055751 0.0016201361 -0.0021775095 -515.73974 0 150833 -515.73974 -515.73974 -0.00016293159 -0.0001456855 -0.00015859632 -0.00018451294 -515.73974 0 Loop time of 0.756376 on 1 procs for 528 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.738279132 -515.739735522 -515.739735522 Force two-norm initial, final = 0.612804 2.87412e-07 Force max component initial, final = 0.434369 1.45766e-07 Final line search alpha, max atom move = 1 1.45766e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59055 | 0.59055 | 0.59055 | 0.0 | 78.08 Neigh | 0.069702 | 0.069702 | 0.069702 | 0.0 | 9.22 Comm | 0.022403 | 0.022403 | 0.022403 | 0.0 | 2.96 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.07 Other | | 0.07307 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150833 -515.78563 -515.78563 -68.844014 560.39559 -279.73303 -487.1946 -515.78563 0 150900 -515.78673 -515.78673 -6.1842111 33.683088 -34.644856 -17.590866 -515.78673 0 151000 -515.78675 -515.78675 -4.0291118 -4.338019 2.0726785 -9.8219948 -515.78675 0 151100 -515.78675 -515.78675 0.045419004 0.11551703 -0.077722176 0.098462161 -515.78675 0 151200 -515.78675 -515.78675 -0.71627956 -0.70364933 -0.96490987 -0.48027949 -515.78675 0 151300 -515.78675 -515.78675 -0.042246458 -0.034956222 -0.069965323 -0.02181783 -515.78675 0 151400 -515.78675 -515.78675 -0.00030779503 0.000975424 -0.0028386237 0.00093981462 -515.78675 0 151500 -515.78675 -515.78675 -1.8911617e-05 -8.1175498e-05 -0.00010087139 0.00012531204 -515.78675 0 151600 -515.78675 -515.78675 7.4428928e-07 9.2847837e-07 8.6157732e-07 4.4281213e-07 -515.78675 0 151700 -515.78675 -515.78675 1.4569683e-08 1.1093656e-09 1.8149047e-08 2.4450636e-08 -515.78675 0 151721 -515.78675 -515.78675 9.1241141e-09 3.8636679e-09 9.0176943e-09 1.449098e-08 -515.78675 0 Loop time of 1.17561 on 1 procs for 888 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.785625755 -515.786747168 -515.786747168 Force two-norm initial, final = 0.641534 1.43791e-11 Force max component initial, final = 0.442584 1.14462e-11 Final line search alpha, max atom move = 1 1.14462e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 85.71 Neigh | 0.050939 | 0.050939 | 0.050939 | 0.0 | 4.33 Comm | 0.029855 | 0.029855 | 0.029855 | 0.0 | 2.54 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.08 Other | | 0.08609 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151721 -515.81968 -515.81968 -102.35299 464.03121 -404.55588 -366.53431 -515.81968 0 151800 -515.82033 -515.82033 5.2448513 5.7166101 4.576107 5.4418368 -515.82033 0 151900 -515.82034 -515.82034 -0.52588238 1.1875336 -2.763474 -0.0017066859 -515.82034 0 152000 -515.82034 -515.82034 -0.8111951 -1.6301824 0.4690405 -1.2724434 -515.82034 0 152100 -515.82034 -515.82034 -0.45296821 -0.63519492 -0.48202821 -0.24168149 -515.82034 0 152200 -515.82034 -515.82034 -0.017057572 -0.02445603 0.0068534761 -0.033570162 -515.82034 0 152300 -515.82034 -515.82034 -0.010496375 -0.010905987 -0.00781452 -0.012768619 -515.82034 0 152400 -515.82034 -515.82034 -0.00057814715 -0.0062460215 -0.014064233 0.018575814 -515.82034 0 152500 -515.82034 -515.82034 5.8939068e-07 -1.5237825e-06 5.9965441e-06 -2.7045895e-06 -515.82034 0 152600 -515.82034 -515.82034 2.0026848e-08 6.3115942e-08 -3.9452746e-08 3.6417347e-08 -515.82034 0 152644 -515.82034 -515.82034 -7.3605338e-09 -1.5271581e-08 2.7492074e-09 -9.559228e-09 -515.82034 0 Loop time of 1.13939 on 1 procs for 923 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.81968497 -515.820335807 -515.820335807 Force two-norm initial, final = 0.574827 1.62642e-11 Force max component initial, final = 0.366438 1.20554e-11 Final line search alpha, max atom move = 1 1.20554e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99165 | 0.99165 | 0.99165 | 0.0 | 87.03 Neigh | 0.031913 | 0.031913 | 0.031913 | 0.0 | 2.80 Comm | 0.029563 | 0.029563 | 0.029563 | 0.0 | 2.59 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.08 Other | | 0.08516 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152644 -515.83099 -515.83099 -43.636839 414.87314 -413.59738 -132.18627 -515.83099 0 152700 -515.83115 -515.83115 -0.654066 -0.33013922 -1.181548 -0.45051081 -515.83115 0 152800 -515.83115 -515.83115 -0.014932536 0.97261223 -1.3689024 0.35149256 -515.83115 0 152900 -515.83115 -515.83115 0.032849805 -0.00013731238 0.049931904 0.048754823 -515.83115 0 153000 -515.83115 -515.83115 9.9218126e-05 -0.0023411918 -0.00099021678 0.003629063 -515.83115 0 153100 -515.83115 -515.83115 -1.2297864e-06 -1.6880974e-05 -5.3873406e-06 1.8578955e-05 -515.83115 0 153200 -515.83115 -515.83115 2.1410845e-09 2.1599652e-08 -1.6248969e-08 1.0725698e-09 -515.83115 0 153249 -515.83115 -515.83115 -6.0799078e-09 -5.6542465e-09 -9.4492564e-09 -3.1362205e-09 -515.83115 0 Loop time of 1.11575 on 1 procs for 605 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.83099302 -515.83115249 -515.83115249 Force two-norm initial, final = 0.475784 1.03376e-11 Force max component initial, final = 0.327584 7.46231e-12 Final line search alpha, max atom move = 1 7.46231e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0022 | 1.0022 | 1.0022 | 0.0 | 89.82 Neigh | 0.018155 | 0.018155 | 0.018155 | 0.0 | 1.63 Comm | 0.022474 | 0.022474 | 0.022474 | 0.0 | 2.01 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.06 Other | | 0.07208 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153249 -515.81114 -515.81114 51.002813 331.95484 -392.27393 213.32753 -515.81114 0 153300 -515.81142 -515.81142 -3.5406644 -4.0238213 -0.61920032 -5.9789716 -515.81142 0 153400 -515.81143 -515.81143 0.4446053 2.273135 -1.6111853 0.67186618 -515.81143 0 153500 -515.81143 -515.81143 0.544348 0.19189518 0.10087667 1.3402721 -515.81143 0 153600 -515.81143 -515.81143 0.0071930669 0.0079254799 0.033371054 -0.019717333 -515.81143 0 153607 -515.81143 -515.81143 0.023681486 -0.0045551572 -0.027483159 0.10308277 -515.81143 0 Loop time of 0.730076 on 1 procs for 358 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.811142566 -515.81143109 -515.81143109 Force two-norm initial, final = 0.444554 9.99147e-05 Force max component initial, final = 0.309727 8.13869e-05 Final line search alpha, max atom move = 1 8.13869e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61153 | 0.61153 | 0.61153 | 0.0 | 83.76 Neigh | 0.040257 | 0.040257 | 0.040257 | 0.0 | 5.51 Comm | 0.012893 | 0.012893 | 0.012893 | 0.0 | 1.77 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.06 Other | | 0.06489 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153607 -515.75757 -515.75757 128.94867 133.92879 -370.92481 623.84203 -515.75757 0 153700 -515.75912 -515.75912 -2.2549573 0.13172856 -3.5551977 -3.3414027 -515.75912 0 153800 -515.75914 -515.75914 -0.91244273 0.46473743 -1.61847 -1.5835956 -515.75914 0 153900 -515.75914 -515.75914 0.058912212 0.39576752 0.099019856 -0.31805074 -515.75914 0 154000 -515.75914 -515.75914 -0.043664246 0.085552343 0.19163208 -0.40817716 -515.75914 0 154100 -515.75914 -515.75914 0.0043970018 0.0031021759 0.0062878794 0.00380095 -515.75914 0 154200 -515.75914 -515.75914 -2.8262492e-06 -1.5640845e-06 -2.593307e-06 -4.3213561e-06 -515.75914 0 154300 -515.75914 -515.75914 -2.9056982e-07 -5.245172e-07 -9.5449033e-08 -2.5174324e-07 -515.75914 0 154400 -515.75914 -515.75914 4.4810275e-08 3.8017554e-08 2.1793578e-08 7.4619695e-08 -515.75914 0 154417 -515.75914 -515.75914 -2.1273021e-08 -1.6946243e-08 -1.1460049e-08 -3.541277e-08 -515.75914 0 Loop time of 1.42022 on 1 procs for 810 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.757566766 -515.759140664 -515.759140664 Force two-norm initial, final = 0.606776 3.42574e-11 Force max component initial, final = 0.492592 2.79581e-11 Final line search alpha, max atom move = 1 2.79581e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2418 | 1.2418 | 1.2418 | 0.0 | 87.44 Neigh | 0.031874 | 0.031874 | 0.031874 | 0.0 | 2.24 Comm | 0.041681 | 0.041681 | 0.041681 | 0.0 | 2.93 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.07 Other | | 0.1037 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154417 -515.67454 -515.67454 208.49525 22.386913 -382.09054 985.18938 -515.67454 0 154500 -515.67828 -515.67828 -14.701153 -20.485393 5.9681126 -29.586179 -515.67828 0 154600 -515.67831 -515.67831 -0.040947633 -0.21538161 -0.29122719 0.3837659 -515.67831 0 154700 -515.67831 -515.67831 -0.079543092 -0.096856418 0.14336625 -0.28513911 -515.67831 0 154800 -515.67831 -515.67831 0.0010475286 0.0011558271 0.0018605603 0.00012619845 -515.67831 0 154885 -515.67831 -515.67831 -2.0937944e-06 -1.2854598e-05 -1.526467e-05 2.1837885e-05 -515.67831 0 Loop time of 0.628818 on 1 procs for 468 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67453974 -515.678311388 -515.678311388 Force two-norm initial, final = 0.877248 2.38121e-08 Force max component initial, final = 0.778036 1.72426e-08 Final line search alpha, max atom move = 1 1.72426e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50383 | 0.50383 | 0.50383 | 0.0 | 80.12 Neigh | 0.041924 | 0.041924 | 0.041924 | 0.0 | 6.67 Comm | 0.034266 | 0.034266 | 0.034266 | 0.0 | 5.45 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.08 Other | | 0.04822 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154885 -515.57018 -515.57018 285.01563 -107.40845 -320.92446 1283.3798 -515.57018 0 154900 -515.57541 -515.57541 44.691379 9.3609 73.348275 51.364963 -515.57541 0 155000 -515.57646 -515.57646 -9.0164698 -5.5302232 -19.19014 -2.3290464 -515.57646 0 155100 -515.57646 -515.57646 2.9658745 3.3896333 4.6550835 0.85290669 -515.57646 0 155200 -515.57647 -515.57647 -0.5721073 -0.98981028 2.3174238 -3.0439354 -515.57647 0 155300 -515.57647 -515.57647 0.076546283 -0.0043569402 0.10575474 0.12824105 -515.57647 0 155400 -515.57647 -515.57647 -0.00013852848 -0.00091950997 6.290253e-05 0.00044102201 -515.57647 0 155500 -515.57647 -515.57647 2.3423803e-06 2.7363185e-06 1.6201648e-06 2.6706575e-06 -515.57647 0 155600 -515.57647 -515.57647 -8.2926102e-09 4.2008752e-08 -5.0105307e-08 -1.6781275e-08 -515.57647 0 155700 -515.57647 -515.57647 -3.4529698e-08 -2.2957172e-08 -3.5638373e-08 -4.4993549e-08 -515.57647 0 155800 -515.57647 -515.57647 -9.3318034e-10 -1.1617553e-09 -8.8965221e-10 -7.4813351e-10 -515.57647 0 155900 -515.57647 -515.57647 2.9715863e-10 -1.7179306e-09 -6.1944593e-11 2.6713511e-09 -515.57647 0 155927 -515.57647 -515.57647 -3.39161e-09 -7.2658092e-09 9.4775052e-10 -3.8567713e-09 -515.57647 0 Loop time of 2.24651 on 1 procs for 1042 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.570182592 -515.576466392 -515.576466392 Force two-norm initial, final = 1.10669 6.75215e-12 Force max component initial, final = 1.01377 5.74202e-12 Final line search alpha, max atom move = 1 5.74202e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9626 | 1.9626 | 1.9626 | 0.0 | 87.36 Neigh | 0.057195 | 0.057195 | 0.057195 | 0.0 | 2.55 Comm | 0.037601 | 0.037601 | 0.037601 | 0.0 | 1.67 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.05 Other | | 0.1878 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155927 -515.45587 -515.45587 410.03429 -77.395261 -200.67681 1508.1749 -515.45587 0 156000 -515.46432 -515.46432 -65.922445 -144.17082 -72.355456 18.75894 -515.46432 0 156100 -515.46454 -515.46454 -3.2595165 -9.9437372 -1.8596776 2.0248652 -515.46454 0 156200 -515.46455 -515.46455 4.5986819 2.8057946 3.1967473 7.7935037 -515.46455 0 156300 -515.46455 -515.46455 -0.31582179 0.70003795 -0.71823443 -0.92926889 -515.46455 0 156400 -515.46455 -515.46455 0.040465989 -0.0095701139 0.14589083 -0.014922752 -515.46455 0 156500 -515.46455 -515.46455 0.026521869 0.0012258587 0.038781127 0.03955862 -515.46455 0 156600 -515.46455 -515.46455 0.050778454 -0.011871632 0.092453428 0.071753565 -515.46455 0 156700 -515.46455 -515.46455 0.0024043894 0.020917113 -0.021992359 0.0082884141 -515.46455 0 156800 -515.46455 -515.46455 -0.00061216975 -0.00054905573 -0.00064035903 -0.00064709449 -515.46455 0 156900 -515.46455 -515.46455 1.6709565e-06 3.3668931e-07 3.337998e-06 1.3381823e-06 -515.46455 0 157000 -515.46455 -515.46455 -3.4071738e-09 8.8783639e-09 -7.8825434e-09 -1.1217342e-08 -515.46455 0 157031 -515.46455 -515.46455 6.3203858e-09 1.4197789e-08 6.161995e-11 4.701748e-09 -515.46455 0 Loop time of 2.11309 on 1 procs for 1104 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.455868717 -515.464547632 -515.464547632 Force two-norm initial, final = 1.27425 1.36272e-11 Force max component initial, final = 1.19172 1.12252e-11 Final line search alpha, max atom move = 1 1.12252e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7332 | 1.7332 | 1.7332 | 0.0 | 82.02 Neigh | 0.11456 | 0.11456 | 0.11456 | 0.0 | 5.42 Comm | 0.044477 | 0.044477 | 0.044477 | 0.0 | 2.10 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0014307 | 0.0014307 | 0.0014307 | 0.0 | 0.07 Other | | 0.2192 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157031 -515.34171 -515.34171 476.42558 -138.21698 -100.86396 1668.3577 -515.34171 0 157100 -515.3517 -515.3517 -33.815712 -130.15692 -226.1553 254.86508 -515.3517 0 157200 -515.35179 -515.35179 1.0428071 1.8745253 0.27896424 0.97493186 -515.35179 0 157300 -515.35179 -515.35179 2.0735799 2.0732257 1.9557471 2.191767 -515.35179 0 157400 -515.35179 -515.35179 0.0039325172 0.16393291 -0.023341721 -0.12879363 -515.35179 0 157500 -515.35179 -515.35179 -0.0012030193 -0.0010778657 -0.00070165395 -0.0018295383 -515.35179 0 157572 -515.35179 -515.35179 -7.5994754e-06 -1.3270677e-05 -3.9145956e-05 2.9618207e-05 -515.35179 0 Loop time of 0.888185 on 1 procs for 541 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.341708361 -515.35178808 -515.35178808 Force two-norm initial, final = 1.39905 1.45672e-07 Force max component initial, final = 1.31885 3.4457e-08 Final line search alpha, max atom move = 1 3.4457e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72967 | 0.72967 | 0.72967 | 0.0 | 82.15 Neigh | 0.052454 | 0.052454 | 0.052454 | 0.0 | 5.91 Comm | 0.024062 | 0.024062 | 0.024062 | 0.0 | 2.71 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.07 Other | | 0.08124 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157572 -515.23451 -515.23451 451.9399 -179.47317 -73.709627 1609.0025 -515.23451 0 157600 -515.24268 -515.24268 53.266449 279.87359 -59.939528 -60.13471 -515.24268 0 157700 -515.24344 -515.24344 0.85926379 6.3504768 -0.82792465 -2.9447608 -515.24344 0 157800 -515.24345 -515.24345 -1.2087579 -0.28264763 -1.8180835 -1.5255427 -515.24345 0 157900 -515.24345 -515.24345 -0.013587139 0.071426437 -0.014749739 -0.097438115 -515.24345 0 158000 -515.24345 -515.24345 0.0017210992 0.0013521195 0.0019546317 0.0018565463 -515.24345 0 158100 -515.24345 -515.24345 2.2216654e-06 2.4787147e-06 1.9094475e-06 2.276834e-06 -515.24345 0 158200 -515.24345 -515.24345 -3.3123192e-09 1.5229834e-09 -8.7515921e-09 -2.7083488e-09 -515.24345 0 158300 -515.24345 -515.24345 2.2375461e-09 7.9908941e-09 5.9171617e-09 -7.1954175e-09 -515.24345 0 158316 -515.24345 -515.24345 1.6433425e-10 -6.5171114e-10 1.2812513e-09 -1.3653739e-10 -515.24345 0 Loop time of 1.15883 on 1 procs for 744 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.234506453 -515.243451024 -515.243451024 Force two-norm initial, final = 1.35588 1.92231e-12 Force max component initial, final = 1.27254 1.01369e-12 Final line search alpha, max atom move = 1 1.01369e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94585 | 0.94585 | 0.94585 | 0.0 | 81.62 Neigh | 0.070515 | 0.070515 | 0.070515 | 0.0 | 6.08 Comm | 0.031701 | 0.031701 | 0.031701 | 0.0 | 2.74 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.08 Other | | 0.1097 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158316 -515.13618 -515.13618 469.20164 -74.581961 -81.403677 1563.5906 -515.13618 0 158400 -515.14426 -515.14426 75.604726 118.25193 17.907144 90.655101 -515.14426 0 158500 -515.14432 -515.14432 1.1840821 0.081961558 -1.7804902 5.2507749 -515.14432 0 158600 -515.14432 -515.14432 0.45028574 -0.038199364 -1.2291691 2.6182256 -515.14432 0 158691 -515.14432 -515.14432 -0.012915973 0.020937134 -0.0090321872 -0.050652864 -515.14432 0 Loop time of 0.585461 on 1 procs for 375 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.136180682 -515.144317505 -515.144317505 Force two-norm initial, final = 1.31127 6.34231e-05 Force max component initial, final = 1.2371 4.00723e-05 Final line search alpha, max atom move = 1 4.00723e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45824 | 0.45824 | 0.45824 | 0.0 | 78.27 Neigh | 0.061182 | 0.061182 | 0.061182 | 0.0 | 10.45 Comm | 0.018382 | 0.018382 | 0.018382 | 0.0 | 3.14 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.08 Other | | 0.04715 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158691 -515.05089 -515.05089 403.86066 -179.51515 -101.35595 1492.4531 -515.05089 0 158700 -515.05655 -515.05655 -98.682467 -20.317839 0.78445856 -276.51402 -515.05655 0 158800 -515.05776 -515.05776 -1.2129006 -4.2544839 -2.5738422 3.1896244 -515.05776 0 158900 -515.05776 -515.05776 -1.9426176 -2.2236817 -2.7112606 -0.89291052 -515.05776 0 159000 -515.05776 -515.05776 -1.9170124 -2.8994164 -2.1736562 -0.67796463 -515.05776 0 159100 -515.05776 -515.05776 0.34550135 0.45410194 -0.018062051 0.60046416 -515.05776 0 159133 -515.05776 -515.05776 0.039944842 0.048946797 0.051728586 0.019159141 -515.05776 0 Loop time of 0.781941 on 1 procs for 442 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.050885477 -515.057760038 -515.057760038 Force two-norm initial, final = 1.25357 7.81188e-05 Force max component initial, final = 1.18128 4.09571e-05 Final line search alpha, max atom move = 1 4.09571e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62391 | 0.62391 | 0.62391 | 0.0 | 79.79 Neigh | 0.05855 | 0.05855 | 0.05855 | 0.0 | 7.49 Comm | 0.024335 | 0.024335 | 0.024335 | 0.0 | 3.11 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.07 Other | | 0.07442 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159133 -514.97801 -514.97801 302.20733 -319.6085 -74.060798 1300.2913 -514.97801 0 159200 -514.9831 -514.9831 94.535633 131.01535 18.744097 133.84745 -514.9831 0 159300 -514.98314 -514.98314 1.4448724 3.1908901 -0.4545731 1.5983002 -514.98314 0 159400 -514.98314 -514.98314 -0.66299012 0.012317664 0.15263956 -2.1539276 -514.98314 0 159500 -514.98314 -514.98314 -0.24585721 -0.2736085 -0.4749397 0.01097656 -514.98314 0 159600 -514.98314 -514.98314 5.2921999e-05 -0.00039586927 0.0018332744 -0.0012786391 -514.98314 0 159700 -514.98314 -514.98314 0.00044870621 0.00055623191 0.00042379941 0.00036608733 -514.98314 0 159800 -514.98314 -514.98314 2.5544355e-05 4.2798197e-05 -2.3851757e-05 5.7686626e-05 -514.98314 0 159900 -514.98314 -514.98314 1.5000337e-09 1.2472666e-07 -9.9186321e-08 -2.1040241e-08 -514.98314 0 159983 -514.98314 -514.98314 -1.0073589e-08 -3.8970681e-09 -2.3825855e-08 -2.4978427e-09 -514.98314 0 Loop time of 1.38766 on 1 procs for 850 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.978009598 -514.983136088 -514.983136088 Force two-norm initial, final = 1.11384 3.51858e-11 Force max component initial, final = 1.02952 1.88686e-11 Final line search alpha, max atom move = 1 1.88686e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1842 | 1.1842 | 1.1842 | 0.0 | 85.34 Neigh | 0.04735 | 0.04735 | 0.04735 | 0.0 | 3.41 Comm | 0.034665 | 0.034665 | 0.034665 | 0.0 | 2.50 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.08 Other | | 0.1201 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159983 -514.91654 -514.91654 222.45364 -299.31148 -93.699493 1060.3719 -514.91654 0 160000 -514.91976 -514.91976 -117.88724 77.043096 -189.17357 -241.53125 -514.91976 0 160100 -514.92009 -514.92009 7.6396369 3.3973359 16.306634 3.2149411 -514.92009 0 160200 -514.92009 -514.92009 -1.4450052 -3.7245094 -3.3165834 2.7060772 -514.92009 0 160300 -514.92009 -514.92009 0.50470843 0.0017186602 1.2396889 0.2727177 -514.92009 0 160400 -514.92009 -514.92009 0.035217451 -0.53205345 0.84118332 -0.20347751 -514.92009 0 160500 -514.92009 -514.92009 0.0095907591 -0.0022483442 0.0070986325 0.023921989 -514.92009 0 160600 -514.92009 -514.92009 0.00080657255 0.00014939001 -0.0020099234 0.0042802511 -514.92009 0 160700 -514.92009 -514.92009 -4.7756012e-05 2.0325858e-05 3.4204309e-05 -0.0001977982 -514.92009 0 160800 -514.92009 -514.92009 -1.6024576e-07 -3.3327444e-06 1.0693347e-06 1.7826724e-06 -514.92009 0 160900 -514.92009 -514.92009 2.5590813e-09 3.4511177e-09 -9.8957019e-10 5.2156963e-09 -514.92009 0 161000 -514.92009 -514.92009 4.725697e-09 5.6941371e-09 6.9708617e-09 1.5120923e-09 -514.92009 0 161007 -514.92009 -514.92009 3.0937665e-11 5.6982368e-10 -1.5669275e-09 1.0899168e-09 -514.92009 0 Loop time of 1.681 on 1 procs for 1024 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.916537453 -514.920093561 -514.920093561 Force two-norm initial, final = 0.920543 2.4294e-12 Force max component initial, final = 0.83977 1.24116e-12 Final line search alpha, max atom move = 1 1.24116e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4697 | 1.4697 | 1.4697 | 0.0 | 87.43 Neigh | 0.031068 | 0.031068 | 0.031068 | 0.0 | 1.85 Comm | 0.047782 | 0.047782 | 0.047782 | 0.0 | 2.84 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.08 Other | | 0.1308 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161007 -514.86654 -514.86654 160.27157 -251.16295 -105.27198 837.24963 -514.86654 0 161100 -514.86878 -514.86878 -5.0790194 -6.5930527 -2.7386799 -5.9053254 -514.86878 0 161200 -514.86879 -514.86879 -0.21189568 0.22745257 0.65367455 -1.5168142 -514.86879 0 161300 -514.86879 -514.86879 0.14403195 0.38200471 -0.83406385 0.88415498 -514.86879 0 161400 -514.86879 -514.86879 -0.29506345 -0.218161 -0.35252441 -0.31450495 -514.86879 0 161500 -514.86879 -514.86879 0.07652409 -0.0089170862 0.12369799 0.11479136 -514.86879 0 161517 -514.86879 -514.86879 -0.088088602 -0.1223809 -0.043344334 -0.09854057 -514.86879 0 Loop time of 0.766697 on 1 procs for 510 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.866535046 -514.868786276 -514.868786276 Force two-norm initial, final = 0.733953 0.000130555 Force max component initial, final = 0.663191 9.69606e-05 Final line search alpha, max atom move = 1 9.69606e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63634 | 0.63634 | 0.63634 | 0.0 | 83.00 Neigh | 0.039049 | 0.039049 | 0.039049 | 0.0 | 5.09 Comm | 0.021228 | 0.021228 | 0.021228 | 0.0 | 2.77 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.08 Other | | 0.06935 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161517 -514.82822 -514.82822 132.51829 -173.08864 -80.883223 651.52672 -514.82822 0 161600 -514.82954 -514.82954 -1.6311162 -1.68788 -10.185512 6.9800438 -514.82954 0 161700 -514.82955 -514.82955 -0.24061816 -2.0429773 2.7845975 -1.4634747 -514.82955 0 161800 -514.82955 -514.82955 0.24774584 -0.091232527 0.51058177 0.32388828 -514.82955 0 161900 -514.82955 -514.82955 0.0075542158 0.0042311206 0.0075509754 0.010880551 -514.82955 0 162000 -514.82955 -514.82955 3.8216147e-06 3.1636164e-06 2.7729979e-06 5.5282299e-06 -514.82955 0 162100 -514.82955 -514.82955 2.919168e-08 3.1574054e-08 -8.3436445e-09 6.4344631e-08 -514.82955 0 162200 -514.82955 -514.82955 -1.6034324e-11 -3.5051494e-10 1.7268704e-10 1.2972492e-10 -514.82955 0 162201 -514.82955 -514.82955 6.7500376e-09 1.0349259e-08 -4.7304585e-10 1.0373899e-08 -514.82955 0 Loop time of 1.25388 on 1 procs for 684 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.828217007 -514.82955253 -514.82955253 Force two-norm initial, final = 0.565649 1.17101e-11 Force max component initial, final = 0.51615 8.21783e-12 Final line search alpha, max atom move = 1 8.21783e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0851 | 1.0851 | 1.0851 | 0.0 | 86.54 Neigh | 0.044484 | 0.044484 | 0.044484 | 0.0 | 3.55 Comm | 0.027645 | 0.027645 | 0.027645 | 0.0 | 2.20 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.06 Other | | 0.09571 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162201 -514.8023 -514.8023 91.058456 -101.63929 -67.271992 442.08665 -514.8023 0 162300 -514.80291 -514.80291 -2.8813417 3.6161311 -6.6172714 -5.6428847 -514.80291 0 162400 -514.80292 -514.80292 0.86541225 0.37938011 0.50345451 1.7134021 -514.80292 0 162500 -514.80292 -514.80292 0.24874735 0.24478465 0.20869255 0.29276487 -514.80292 0 162600 -514.80292 -514.80292 0.0011796331 -0.0023796362 0.0053758107 0.00054272473 -514.80292 0 162700 -514.80292 -514.80292 1.2364062e-05 1.2323242e-05 1.2219051e-05 1.2549894e-05 -514.80292 0 162800 -514.80292 -514.80292 9.2455937e-08 7.1692561e-08 7.1308551e-08 1.343667e-07 -514.80292 0 162900 -514.80292 -514.80292 -8.696708e-09 1.030635e-08 -3.614359e-08 -2.5288347e-10 -514.80292 0 162970 -514.80292 -514.80292 -2.8896549e-09 -6.191488e-09 1.6685346e-09 -4.1460113e-09 -514.80292 0 Loop time of 1.7304 on 1 procs for 769 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.802296859 -514.802916952 -514.802916952 Force two-norm initial, final = 0.382305 6.72834e-12 Force max component initial, final = 0.350268 4.90609e-12 Final line search alpha, max atom move = 1 4.90609e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5051 | 1.5051 | 1.5051 | 0.0 | 86.98 Neigh | 0.050254 | 0.050254 | 0.050254 | 0.0 | 2.90 Comm | 0.034004 | 0.034004 | 0.034004 | 0.0 | 1.97 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.05 Other | | 0.1401 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162970 -514.7889 -514.7889 47.090358 -31.435651 -55.586671 228.2934 -514.7889 0 163000 -514.78906 -514.78906 6.7139264 4.5120418 9.9603652 5.6693721 -514.78906 0 163100 -514.78907 -514.78907 -0.3614459 0.72197314 -0.86296963 -0.94334122 -514.78907 0 163200 -514.78907 -514.78907 0.035162195 0.047587736 0.0248069 0.033091951 -514.78907 0 163300 -514.78907 -514.78907 -0.0062237729 -0.017597213 -0.0066135754 0.0055394697 -514.78907 0 163400 -514.78907 -514.78907 1.7256142e-06 1.0521637e-05 -6.3084619e-05 5.7739825e-05 -514.78907 0 163500 -514.78907 -514.78907 5.572945e-08 5.5647393e-08 7.1687132e-08 3.9853825e-08 -514.78907 0 163548 -514.78907 -514.78907 -2.0280772e-08 -1.5323618e-08 -4.1292372e-08 -4.2263267e-09 -514.78907 0 Loop time of 0.889789 on 1 procs for 578 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.788900866 -514.789074938 -514.789074938 Force two-norm initial, final = 0.198086 3.72551e-11 Force max component initial, final = 0.180893 3.27207e-11 Final line search alpha, max atom move = 1 3.27207e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70681 | 0.70681 | 0.70681 | 0.0 | 79.44 Neigh | 0.024466 | 0.024466 | 0.024466 | 0.0 | 2.75 Comm | 0.042858 | 0.042858 | 0.042858 | 0.0 | 4.82 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.07 Other | | 0.1149 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163548 -514.78809 -514.78809 2.6238755 37.856391 -44.848481 14.863717 -514.78809 0 163600 -514.7881 -514.7881 3.3194314 4.3133026 2.1716972 3.4732945 -514.7881 0 163700 -514.7881 -514.7881 -0.95722608 -2.8157174 -0.0059674407 -0.049993421 -514.7881 0 163800 -514.7881 -514.7881 0.31085218 -0.16664155 1.3392133 -0.2400152 -514.7881 0 163900 -514.7881 -514.7881 -0.032910405 -0.10737351 0.10552522 -0.096882921 -514.7881 0 164000 -514.7881 -514.7881 -0.00032691037 -0.0044427461 0.0063037672 -0.0028417522 -514.7881 0 164011 -514.7881 -514.7881 -0.00078310521 0.0034933327 -0.00031051014 -0.0055321382 -514.7881 0 Loop time of 0.666191 on 1 procs for 463 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.788088931 -514.788100185 -514.788100185 Force two-norm initial, final = 0.0505436 5.29663e-06 Force max component initial, final = 0.035538 4.38367e-06 Final line search alpha, max atom move = 1 4.38367e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55636 | 0.55636 | 0.55636 | 0.0 | 83.51 Neigh | 0.0022411 | 0.0022411 | 0.0022411 | 0.0 | 0.34 Comm | 0.026761 | 0.026761 | 0.026761 | 0.0 | 4.02 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.07 Other | | 0.08026 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164011 -514.79986 -514.79986 -40.629107 106.72809 -34.266748 -194.34866 -514.79986 0 164100 -514.79998 -514.79998 -4.7060655 -6.2110611 -8.4908192 0.58368387 -514.79998 0 164200 -514.79999 -514.79999 -1.0585809 -1.1057978 1.065348 -3.1352928 -514.79999 0 164300 -514.79999 -514.79999 1.5532193 1.3396983 0.69082366 2.629136 -514.79999 0 164400 -514.79999 -514.79999 0.10203492 -0.32407318 0.5550134 0.075164534 -514.79999 0 164480 -514.79999 -514.79999 -0.0038898547 -0.021034334 0.054239116 -0.044874347 -514.79999 0 Loop time of 0.618178 on 1 procs for 469 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.799855395 -514.799986935 -514.799986935 Force two-norm initial, final = 0.185659 6.09576e-05 Force max component initial, final = 0.154003 4.29788e-05 Final line search alpha, max atom move = 1 4.29788e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53791 | 0.53791 | 0.53791 | 0.0 | 87.02 Neigh | 0.018009 | 0.018009 | 0.018009 | 0.0 | 2.91 Comm | 0.015718 | 0.015718 | 0.015718 | 0.0 | 2.54 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.08 Other | | 0.04596 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164480 -514.82413 -514.82413 -81.00464 175.73572 -23.01821 -395.73143 -514.82413 0 164500 -514.82461 -514.82461 -12.997559 5.1716983 -20.05422 -24.110155 -514.82461 0 164600 -514.82465 -514.82465 5.9061989 -2.1970357 7.4061286 12.509504 -514.82465 0 164700 -514.82465 -514.82465 0.037218488 0.15700336 0.93288461 -0.97823251 -514.82465 0 164800 -514.82465 -514.82465 0.025519218 0.0081709217 0.06930721 -0.00092047848 -514.82465 0 164900 -514.82465 -514.82465 0.0033580864 0.0049606395 0.0029675988 0.002146021 -514.82465 0 164937 -514.82465 -514.82465 -3.1318779e-06 2.1910615e-05 -1.4499393e-05 -1.6806856e-05 -514.82465 0 Loop time of 0.534712 on 1 procs for 457 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.824128035 -514.824651953 -514.824651953 Force two-norm initial, final = 0.359702 7.97106e-08 Force max component initial, final = 0.313568 1.7359e-08 Final line search alpha, max atom move = 1 1.7359e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46395 | 0.46395 | 0.46395 | 0.0 | 86.77 Neigh | 0.014346 | 0.014346 | 0.014346 | 0.0 | 2.68 Comm | 0.014513 | 0.014513 | 0.014513 | 0.0 | 2.71 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.08 Other | | 0.04136 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164937 -514.86073 -514.86073 -116.78523 245.43492 -10.454929 -585.33569 -514.86073 0 165000 -514.86186 -514.86186 -10.482437 -3.0812089 6.6459642 -35.012066 -514.86186 0 165100 -514.8619 -514.8619 4.1591285 14.811762 -0.30250234 -2.0318743 -514.8619 0 165200 -514.8619 -514.8619 -0.93327546 -1.0701964 1.1394847 -2.8691147 -514.8619 0 165300 -514.8619 -514.8619 -0.68678672 -0.15844395 -1.7733529 -0.1285633 -514.8619 0 165400 -514.8619 -514.8619 -0.014458584 0.010493353 -0.024278591 -0.029590515 -514.8619 0 165500 -514.8619 -514.8619 -0.039774285 0.028901189 -0.082874447 -0.065349598 -514.8619 0 165600 -514.8619 -514.8619 0.0010271662 0.0087110159 -0.0063897095 0.0007601922 -514.8619 0 165700 -514.8619 -514.8619 8.9696433e-08 -4.0335203e-06 -4.053262e-06 8.3558716e-06 -514.8619 0 165800 -514.8619 -514.8619 3.8122137e-08 -5.9854834e-08 8.8514975e-08 8.570627e-08 -514.8619 0 165830 -514.8619 -514.8619 -1.0390672e-08 -8.4957506e-09 -1.5456266e-08 -7.2199993e-09 -514.8619 0 Loop time of 1.23118 on 1 procs for 893 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.860731524 -514.861896816 -514.861896816 Force two-norm initial, final = 0.527197 2.13947e-11 Force max component initial, final = 0.463772 1.22454e-11 Final line search alpha, max atom move = 1 1.22454e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99044 | 0.99044 | 0.99044 | 0.0 | 80.45 Neigh | 0.087369 | 0.087369 | 0.087369 | 0.0 | 7.10 Comm | 0.033167 | 0.033167 | 0.033167 | 0.0 | 2.69 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.08 Other | | 0.1191 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165830 -514.90918 -514.90918 -136.3266 330.3361 5.2627774 -744.57867 -514.90918 0 165900 -514.91115 -514.91115 -16.149927 -36.932619 -6.7444902 -4.7726703 -514.91115 0 166000 -514.91116 -514.91116 -0.24994779 -1.283387 -0.34879128 0.88233488 -514.91116 0 166100 -514.91116 -514.91116 0.97062479 2.7650053 -1.5512513 1.6981203 -514.91116 0 166200 -514.91116 -514.91116 0.52272116 0.25573612 0.73201427 0.5804131 -514.91116 0 166300 -514.91116 -514.91116 -0.00011047197 0.0067827106 -0.0060893518 -0.0010247747 -514.91116 0 166324 -514.91116 -514.91116 0.0015064598 0.011976733 -0.010977561 0.0035202076 -514.91116 0 Loop time of 0.995946 on 1 procs for 494 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.909184277 -514.911162178 -514.911162178 Force two-norm initial, final = 0.677371 1.51035e-05 Force max component initial, final = 0.589879 9.48588e-06 Final line search alpha, max atom move = 1 9.48588e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84375 | 0.84375 | 0.84375 | 0.0 | 84.72 Neigh | 0.015244 | 0.015244 | 0.015244 | 0.0 | 1.53 Comm | 0.060563 | 0.060563 | 0.060563 | 0.0 | 6.08 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.05 Other | | 0.07573 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166324 -514.96948 -514.96948 -208.47412 308.59662 19.488232 -953.50721 -514.96948 0 166400 -514.97265 -514.97265 -24.294819 -10.87151 -9.5835828 -52.429366 -514.97265 0 166500 -514.97267 -514.97267 -0.57792212 -1.6626524 -1.5074151 1.4363011 -514.97267 0 166600 -514.97267 -514.97267 -0.27712695 -1.8801625 0.7912098 0.25757186 -514.97267 0 166700 -514.97267 -514.97267 0.067288036 0.098329716 -0.029134599 0.13266899 -514.97267 0 166800 -514.97267 -514.97267 0.052379848 0.11308347 -0.069798239 0.11385432 -514.97267 0 166900 -514.97267 -514.97267 0.0032045874 0.0047745842 0.0021406379 0.0026985402 -514.97267 0 167000 -514.97267 -514.97267 0.00087429116 -0.00050983062 0.0047490939 -0.0016163898 -514.97267 0 167044 -514.97267 -514.97267 0.00091785836 0.00082720246 0.00074146932 0.0011849033 -514.97267 0 Loop time of 0.873091 on 1 procs for 720 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.969475597 -514.972670975 -514.972670975 Force two-norm initial, final = 0.833976 1.29407e-06 Force max component initial, final = 0.755301 9.38685e-07 Final line search alpha, max atom move = 1 9.38685e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75479 | 0.75479 | 0.75479 | 0.0 | 86.45 Neigh | 0.031495 | 0.031495 | 0.031495 | 0.0 | 3.61 Comm | 0.022048 | 0.022048 | 0.022048 | 0.0 | 2.53 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.08 Other | | 0.06392 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167044 -515.04331 -515.04331 -357.87142 179.52088 26.761884 -1279.897 -515.04331 0 167100 -515.04853 -515.04853 -118.23323 6.8100004 -163.08782 -198.42185 -515.04853 0 167200 -515.04866 -515.04866 2.5934077 7.4956402 -3.955889 4.2404718 -515.04866 0 167300 -515.04866 -515.04866 -1.2823598 -3.3314279 1.0811726 -1.596824 -515.04866 0 167400 -515.04866 -515.04866 1.7032145 -3.692972 2.9660637 5.8365516 -515.04866 0 167500 -515.04866 -515.04866 -0.42822712 -0.507174 -0.64662224 -0.13088512 -515.04866 0 167600 -515.04866 -515.04866 0.037750011 0.053754385 0.29836141 -0.23886576 -515.04866 0 167700 -515.04866 -515.04866 0.0064176795 -0.034182311 -0.064788749 0.1182241 -515.04866 0 167800 -515.04866 -515.04866 -0.037781605 -0.027070551 -0.045369339 -0.040904924 -515.04866 0 167900 -515.04866 -515.04866 -3.1134516e-05 -0.00010197518 0.00010253765 -9.3966019e-05 -515.04866 0 168000 -515.04866 -515.04866 -5.059554e-07 -6.5490346e-07 -3.9987669e-07 -4.6308604e-07 -515.04866 0 168094 -515.04866 -515.04866 4.1556116e-09 -3.1010557e-08 5.5857108e-09 3.7891681e-08 -515.04866 0 Loop time of 1.2005 on 1 procs for 1050 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.043307371 -515.048660067 -515.048660067 Force two-norm initial, final = 1.06881 4.05576e-11 Force max component initial, final = 1.01365 3.00121e-11 Final line search alpha, max atom move = 1 3.00121e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0342 | 1.0342 | 1.0342 | 0.0 | 86.15 Neigh | 0.036971 | 0.036971 | 0.036971 | 0.0 | 3.08 Comm | 0.033139 | 0.033139 | 0.033139 | 0.0 | 2.76 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.08 Other | | 0.09491 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168094 -515.13484 -515.13484 -490.98859 43.349699 51.824754 -1568.1402 -515.13484 0 168100 -515.13987 -515.13987 42.306421 13.415991 11.590937 101.91234 -515.13987 0 168200 -515.14223 -515.14223 -43.553949 -54.772766 0.33683426 -76.225917 -515.14223 0 168300 -515.14243 -515.14243 1.042124 -8.0856481 7.35682 3.8552003 -515.14243 0 168400 -515.14244 -515.14244 -1.1718181 4.8741313 -3.3634048 -5.0261807 -515.14244 0 168500 -515.14244 -515.14244 0.26285066 0.28691071 0.25844594 0.24319532 -515.14244 0 168600 -515.14244 -515.14244 -0.038556072 -0.026053428 -0.049422845 -0.040191942 -515.14244 0 168611 -515.14244 -515.14244 0.010301068 0.010659261 0.015696985 0.0045469587 -515.14244 0 Loop time of 0.695198 on 1 procs for 517 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.134835315 -515.14243788 -515.14243788 Force two-norm initial, final = 1.29245 2.40122e-05 Force max component initial, final = 1.24151 1.24212e-05 Final line search alpha, max atom move = 1 1.24212e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52177 | 0.52177 | 0.52177 | 0.0 | 75.05 Neigh | 0.10304 | 0.10304 | 0.10304 | 0.0 | 14.82 Comm | 0.022447 | 0.022447 | 0.022447 | 0.0 | 3.23 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.07 Other | | 0.04736 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 192 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168611 -515.24675 -515.24675 -569.06575 -49.683254 11.0228 -1668.5368 -515.24675 0 168700 -515.25571 -515.25571 32.176506 -4.7531533 68.286519 32.996152 -515.25571 0 168800 -515.25575 -515.25575 0.044101309 0.22809792 -3.0156506 2.9198566 -515.25575 0 168900 -515.25575 -515.25575 -3.3244535 -4.084789 -2.6506579 -3.2379137 -515.25575 0 169000 -515.25575 -515.25575 -1.0781132 -0.18865188 -0.63504697 -2.4106408 -515.25575 0 169059 -515.25575 -515.25575 -0.0082503806 0.017779116 -0.016499227 -0.026031031 -515.25575 0 Loop time of 0.583847 on 1 procs for 448 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.246753106 -515.25575083 -515.25575083 Force two-norm initial, final = 1.37902 5.68081e-05 Force max component initial, final = 1.32039 2.06008e-05 Final line search alpha, max atom move = 1 2.06008e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42695 | 0.42695 | 0.42695 | 0.0 | 73.13 Neigh | 0.050079 | 0.050079 | 0.050079 | 0.0 | 8.58 Comm | 0.01646 | 0.01646 | 0.01646 | 0.0 | 2.82 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.07 Other | | 0.08984 | | | 15.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169059 -515.37578 -515.37578 -508.03536 84.049374 43.354405 -1651.5099 -515.37578 0 169100 -515.38467 -515.38467 -44.294009 -101.71232 -59.752967 28.583256 -515.38467 0 169200 -515.3851 -515.3851 -2.7939572 -1.6734236 -5.2641809 -1.444267 -515.3851 0 169300 -515.3851 -515.3851 1.5135499 0.90047519 1.4773544 2.1628202 -515.3851 0 169400 -515.3851 -515.3851 -0.12969736 -0.19360083 0.36949619 -0.56498744 -515.3851 0 169500 -515.3851 -515.3851 0.31983845 0.25007974 0.79812781 -0.088692198 -515.3851 0 169600 -515.3851 -515.3851 -0.0017535023 0.0073930115 -0.0050971313 -0.007556387 -515.3851 0 169700 -515.3851 -515.3851 -0.0002143165 -0.00025507706 -0.00020246995 -0.00018540248 -515.3851 0 169800 -515.3851 -515.3851 -3.0624536e-06 -1.0356363e-06 -5.1999894e-06 -2.951735e-06 -515.3851 0 169879 -515.3851 -515.3851 3.8894403e-09 1.6392714e-08 -3.9896968e-09 -7.3469597e-10 -515.3851 0 Loop time of 1.13106 on 1 procs for 820 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.375781843 -515.385102314 -515.385102314 Force two-norm initial, final = 1.3717 2.58353e-11 Force max component initial, final = 1.30625 1.29585e-11 Final line search alpha, max atom move = 1 1.29585e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94999 | 0.94999 | 0.94999 | 0.0 | 83.99 Neigh | 0.050415 | 0.050415 | 0.050415 | 0.0 | 4.46 Comm | 0.032868 | 0.032868 | 0.032868 | 0.0 | 2.91 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.08 Other | | 0.0967 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169879 -515.51381 -515.51381 -405.60811 221.48096 117.13947 -1555.4448 -515.51381 0 169900 -515.52146 -515.52146 231.03079 445.2287 65.130733 182.73294 -515.52146 0 170000 -515.52258 -515.52258 -7.7629141 -18.752478 1.5418658 -6.0781301 -515.52258 0 170100 -515.5226 -515.5226 -2.598452 -0.73968 -3.7675636 -3.2881125 -515.5226 0 170200 -515.52261 -515.52261 -0.97750864 -0.42766563 -1.8926414 -0.61221889 -515.52261 0 170300 -515.52261 -515.52261 0.67626059 0.73777391 0.52287968 0.76812818 -515.52261 0 170400 -515.52261 -515.52261 0.0026308184 0.0031545319 0.001891958 0.0028459653 -515.52261 0 170500 -515.52261 -515.52261 0.0002845671 0.00018507468 0.00043437552 0.0002342511 -515.52261 0 170600 -515.52261 -515.52261 -2.8096769e-07 -2.1884659e-06 1.4406136e-06 -9.5050847e-08 -515.52261 0 170700 -515.52261 -515.52261 1.8520479e-09 2.5588219e-09 2.6699609e-09 3.2736085e-10 -515.52261 0 170703 -515.52261 -515.52261 2.9164983e-09 2.1032056e-08 -6.0090384e-10 -1.1681657e-08 -515.52261 0 Loop time of 1.07046 on 1 procs for 824 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.51381497 -515.522606692 -515.522606692 Force two-norm initial, final = 1.31043 1.9268e-11 Force max component initial, final = 1.22971 1.66188e-11 Final line search alpha, max atom move = 1 1.66188e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88952 | 0.88952 | 0.88952 | 0.0 | 83.10 Neigh | 0.059713 | 0.059713 | 0.059713 | 0.0 | 5.58 Comm | 0.031393 | 0.031393 | 0.031393 | 0.0 | 2.93 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0019765 | 0.0019765 | 0.0019765 | 0.0 | 0.18 Other | | 0.08767 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170703 -515.65139 -515.65139 -288.143 314.56121 201.5811 -1380.5713 -515.65139 0 170800 -515.65874 -515.65874 11.596748 6.4769446 22.401882 5.9114187 -515.65874 0 170900 -515.65877 -515.65877 2.6998655 -5.5443336 8.3573351 5.2865951 -515.65877 0 171000 -515.65877 -515.65877 -0.34518329 -0.14949701 -0.48770728 -0.39834559 -515.65877 0 171100 -515.65877 -515.65877 0.093387383 0.13591003 0.45540401 -0.31115189 -515.65877 0 171200 -515.65877 -515.65877 -0.0016918523 -0.0013811102 -0.0026300743 -0.0010643726 -515.65877 0 171300 -515.65877 -515.65877 -0.00035182632 -0.00024239844 0.00032346705 -0.0011365476 -515.65877 0 171347 -515.65877 -515.65877 -1.1492795e-06 4.2196974e-06 6.0508343e-06 -1.371837e-05 -515.65877 0 Loop time of 0.869532 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.651392446 -515.658767156 -515.658767156 Force two-norm initial, final = 1.19225 3.66821e-08 Force max component initial, final = 1.09106 1.08441e-08 Final line search alpha, max atom move = 1 1.08441e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7303 | 0.7303 | 0.7303 | 0.0 | 83.99 Neigh | 0.038788 | 0.038788 | 0.038788 | 0.0 | 4.46 Comm | 0.025363 | 0.025363 | 0.025363 | 0.0 | 2.92 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.09 Other | | 0.07416 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171347 -515.77761 -515.77761 -214.20975 262.13048 284.26047 -1189.0202 -515.77761 0 171400 -515.78289 -515.78289 125.88915 62.634296 83.967847 231.06532 -515.78289 0 171500 -515.78312 -515.78312 -1.5031761 -0.73152437 0.55110298 -4.3291068 -515.78312 0 171600 -515.78312 -515.78312 -1.4212468 -4.4074155 0.39640735 -0.25273233 -515.78312 0 171700 -515.78312 -515.78312 0.016658466 -1.2334884 1.4416111 -0.1581473 -515.78312 0 171800 -515.78312 -515.78312 0.20772093 0.26658825 0.12453805 0.23203648 -515.78312 0 171900 -515.78312 -515.78312 0.0013047275 0.019181182 0.0020554355 -0.017322435 -515.78312 0 172000 -515.78312 -515.78312 0.0025353832 0.0023937824 0.013227939 -0.008015572 -515.78312 0 172027 -515.78312 -515.78312 -0.011226722 -5.3274751e-05 -0.060017138 0.026390247 -515.78312 0 Loop time of 1.00538 on 1 procs for 680 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.777613643 -515.783119734 -515.783119734 Force two-norm initial, final = 1.04161 5.34442e-05 Force max component initial, final = 0.939422 4.74055e-05 Final line search alpha, max atom move = 1 4.74055e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83202 | 0.83202 | 0.83202 | 0.0 | 82.76 Neigh | 0.049617 | 0.049617 | 0.049617 | 0.0 | 4.94 Comm | 0.028788 | 0.028788 | 0.028788 | 0.0 | 2.86 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.09 Other | | 0.09389 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172027 -515.88079 -515.88079 -206.56339 5.1914111 334.95351 -959.83508 -515.88079 0 172100 -515.8842 -515.8842 13.19929 14.544961 39.08159 -14.028682 -515.8842 0 172200 -515.88424 -515.88424 5.5499404 9.3103401 7.4256366 -0.086155473 -515.88424 0 172300 -515.88425 -515.88425 -2.552861 3.062604 -6.5167539 -4.204433 -515.88425 0 172400 -515.88425 -515.88425 -0.034828714 -0.76801414 -0.53492851 1.1984565 -515.88425 0 172500 -515.88425 -515.88425 0.12728053 -0.020408943 0.09204828 0.31020225 -515.88425 0 172600 -515.88425 -515.88425 0.00082095196 0.0026527168 0.0031796383 -0.0033694992 -515.88425 0 172700 -515.88425 -515.88425 -0.00019108715 -0.00019306621 -0.00020982131 -0.00017037394 -515.88425 0 172800 -515.88425 -515.88425 -4.6634633e-08 8.7447446e-08 -1.3940294e-07 -8.79484e-08 -515.88425 0 172895 -515.88425 -515.88425 4.2771831e-09 5.2934504e-09 4.7144094e-09 2.8236894e-09 -515.88425 0 Loop time of 1.5247 on 1 procs for 868 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880793079 -515.884251982 -515.884251982 Force two-norm initial, final = 0.84519 6.22688e-12 Force max component initial, final = 0.758206 4.18063e-12 Final line search alpha, max atom move = 1 4.18063e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2518 | 1.2518 | 1.2518 | 0.0 | 82.10 Neigh | 0.079982 | 0.079982 | 0.079982 | 0.0 | 5.25 Comm | 0.05823 | 0.05823 | 0.05823 | 0.0 | 3.82 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.07 Other | | 0.1334 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172895 -515.95117 -515.95117 -176.14546 -200.65722 353.71696 -681.49611 -515.95117 0 172900 -515.95234 -515.95234 -215.0288 -236.42871 -101.92046 -306.73724 -515.95234 0 173000 -515.95279 -515.95279 -13.125417 -16.1493 -9.216198 -14.010753 -515.95279 0 173100 -515.95279 -515.95279 -1.4649168 -1.4653898 -1.9699699 -0.95939088 -515.95279 0 173200 -515.95279 -515.95279 1.1071793 1.5800239 2.6147111 -0.87319692 -515.95279 0 173300 -515.95279 -515.95279 0.065886009 -0.021745169 0.23920034 -0.019797146 -515.95279 0 173400 -515.95279 -515.95279 -0.00060080754 -0.032733215 0.0072082392 0.023722554 -515.95279 0 173500 -515.95279 -515.95279 0.0002283306 0.00094367125 0.0002729616 -0.00053164106 -515.95279 0 173513 -515.95279 -515.95279 0.00024992501 0.0021765416 -0.0042033247 0.0027765581 -515.95279 0 Loop time of 1.3387 on 1 procs for 618 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.9511663 -515.952792271 -515.952792271 Force two-norm initial, final = 0.651532 4.9124e-06 Force max component initial, final = 0.53826 3.31892e-06 Final line search alpha, max atom move = 1 3.31892e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0279 | 1.0279 | 1.0279 | 0.0 | 76.78 Neigh | 0.090133 | 0.090133 | 0.090133 | 0.0 | 6.73 Comm | 0.041948 | 0.041948 | 0.041948 | 0.0 | 3.13 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.05 Other | | 0.1779 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173513 -515.98435 -515.98435 -138.73714 -456.51398 384.13765 -343.83511 -515.98435 0 173600 -515.98481 -515.98481 -0.12635934 0.27662497 0.48946976 -1.1451727 -515.98481 0 173700 -515.98481 -515.98481 -1.4758463 -2.3116226 -1.4509799 -0.66493639 -515.98481 0 173800 -515.98481 -515.98481 -0.24776267 -0.66472821 0.20613064 -0.28469043 -515.98481 0 173900 -515.98481 -515.98481 -0.040010726 -0.042377365 -0.0094832687 -0.068171546 -515.98481 0 174000 -515.98481 -515.98481 -0.0012358678 -0.035619065 -0.013903446 0.045814907 -515.98481 0 174100 -515.98481 -515.98481 -8.3782735e-05 -0.0001084766 -0.0002970806 0.000154209 -515.98481 0 174200 -515.98481 -515.98481 -0.0011874645 -0.0011214425 -0.0018592991 -0.00058165183 -515.98481 0 174300 -515.98481 -515.98481 -4.8312818e-07 -3.9316927e-07 -6.4930784e-08 -9.9128447e-07 -515.98481 0 174400 -515.98481 -515.98481 -7.7063042e-09 -4.1118378e-09 -2.1087604e-08 2.0805293e-09 -515.98481 0 174425 -515.98481 -515.98481 2.1269727e-09 4.8729612e-10 2.4233439e-09 3.470278e-09 -515.98481 0 Loop time of 1.71504 on 1 procs for 912 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.98435248 -515.984814122 -515.984814122 Force two-norm initial, final = 0.550648 4.54388e-12 Force max component initial, final = 0.360525 2.74067e-12 Final line search alpha, max atom move = 1 2.74067e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5235 | 1.5235 | 1.5235 | 0.0 | 88.83 Neigh | 0.01979 | 0.01979 | 0.01979 | 0.0 | 1.15 Comm | 0.05044 | 0.05044 | 0.05044 | 0.0 | 2.94 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.06 Other | | 0.1201 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174425 -515.98044 -515.98044 -0.31539235 -505.3271 447.67518 56.705742 -515.98044 0 174500 -515.98058 -515.98058 -0.51982034 -0.59969917 -0.40541428 -0.55434756 -515.98058 0 174600 -515.98058 -515.98058 -0.64093585 -0.5616197 -0.45141207 -0.90977577 -515.98058 0 174670 -515.98058 -515.98058 -0.028678988 -0.18633426 -0.029707764 0.13000506 -515.98058 0 Loop time of 0.366385 on 1 procs for 245 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.980442255 -515.980583292 -515.980583292 Force two-norm initial, final = 0.53594 0.000181399 Force max component initial, final = 0.399042 0.000147179 Final line search alpha, max atom move = 1 0.000147179 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30736 | 0.30736 | 0.30736 | 0.0 | 83.89 Neigh | 0.015793 | 0.015793 | 0.015793 | 0.0 | 4.31 Comm | 0.010603 | 0.010603 | 0.010603 | 0.0 | 2.89 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.08 Other | | 0.0323 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174670 -515.93379 -515.93379 175.29703 68.183186 -61.085171 518.79308 -515.93379 0 174700 -515.93453 -515.93453 -23.172407 -26.130626 3.5774291 -46.964024 -515.93453 0 174800 -515.93458 -515.93458 0.81767887 0.89613441 0.78720366 0.76969853 -515.93458 0 174900 -515.93458 -515.93458 -0.45568767 -0.54685013 -0.28830307 -0.5319098 -515.93458 0 175000 -515.93458 -515.93458 -0.00040092358 -0.0018220302 -0.0054625584 0.0060818179 -515.93458 0 175100 -515.93458 -515.93458 -3.4601671e-05 -3.7082978e-05 -3.8104888e-05 -2.8617148e-05 -515.93458 0 175177 -515.93458 -515.93458 7.0780924e-08 5.8741924e-08 1.4936385e-07 4.2369979e-09 -515.93458 0 Loop time of 0.954217 on 1 procs for 507 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.933792197 -515.934580824 -515.934580824 Force two-norm initial, final = 0.434366 1.2734e-10 Force max component initial, final = 0.409675 1.17967e-10 Final line search alpha, max atom move = 1 1.17967e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78906 | 0.78906 | 0.78906 | 0.0 | 82.69 Neigh | 0.033664 | 0.033664 | 0.033664 | 0.0 | 3.53 Comm | 0.038282 | 0.038282 | 0.038282 | 0.0 | 4.01 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.07 Other | | 0.0924 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175177 -515.89236 -515.89236 93.724331 -490.78475 356.82332 415.13443 -515.89236 0 175200 -515.89299 -515.89299 -12.57729 -28.114865 -15.782458 6.1654523 -515.89299 0 175300 -515.89305 -515.89305 -0.071962121 -0.84513211 0.70365975 -0.074414011 -515.89305 0 175400 -515.89305 -515.89305 0.045935572 0.09443023 -0.040319269 0.083695754 -515.89305 0 175500 -515.89305 -515.89305 -0.094179095 -0.16287365 0.03940557 -0.15906921 -515.89305 0 175516 -515.89305 -515.89305 -0.0031949847 -0.020190544 0.016478282 -0.0058726917 -515.89305 0 Loop time of 0.533694 on 1 procs for 339 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.892359862 -515.893049363 -515.893049363 Force two-norm initial, final = 0.592224 4.49365e-05 Force max component initial, final = 0.387596 1.59503e-05 Final line search alpha, max atom move = 1 1.59503e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43567 | 0.43567 | 0.43567 | 0.0 | 81.63 Neigh | 0.025349 | 0.025349 | 0.025349 | 0.0 | 4.75 Comm | 0.030209 | 0.030209 | 0.030209 | 0.0 | 5.66 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.07 Other | | 0.04199 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175516 -515.83338 -515.83338 113.71581 -530.89807 292.66569 579.37981 -515.83338 0 175600 -515.83465 -515.83465 -2.8566927 -4.3439255 -3.7667486 -0.45940413 -515.83465 0 175700 -515.83465 -515.83465 -0.082422562 -0.533372 -0.055955635 0.34205995 -515.83465 0 175800 -515.83465 -515.83465 -0.087734701 -0.022701159 -0.14230696 -0.098195983 -515.83465 0 175900 -515.83465 -515.83465 0.10629405 0.074223128 0.14888607 0.09577296 -515.83465 0 176000 -515.83465 -515.83465 4.3730002e-06 -5.4978092e-06 -2.2771287e-06 2.0893938e-05 -515.83465 0 176100 -515.83465 -515.83465 2.8868545e-06 3.8462235e-06 1.8430522e-06 2.9712878e-06 -515.83465 0 176200 -515.83465 -515.83465 -4.3895582e-08 2.04595e-08 -9.7346265e-08 -5.4799982e-08 -515.83465 0 176218 -515.83465 -515.83465 -2.3591209e-08 -5.2253678e-08 -1.6640778e-08 -1.8791696e-09 -515.83465 0 Loop time of 1.41752 on 1 procs for 702 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.833380227 -515.8346495 -515.8346495 Force two-norm initial, final = 0.681202 4.41486e-11 Force max component initial, final = 0.457591 4.12839e-11 Final line search alpha, max atom move = 1 4.12839e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1882 | 1.1882 | 1.1882 | 0.0 | 83.82 Neigh | 0.068381 | 0.068381 | 0.068381 | 0.0 | 4.82 Comm | 0.04026 | 0.04026 | 0.04026 | 0.0 | 2.84 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.05 Other | | 0.1198 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176218 -515.76825 -515.76825 116.88131 -453.95189 205.3612 599.23461 -515.76825 0 176300 -515.76967 -515.76967 14.855767 19.046526 13.68402 11.836755 -515.76967 0 176400 -515.76969 -515.76969 0.15086091 0.77992128 0.95145759 -1.2787961 -515.76969 0 176500 -515.76969 -515.76969 0.1118088 -0.96486839 0.3633637 0.93693111 -515.76969 0 176600 -515.76969 -515.76969 -5.0713116e-05 -0.0039666866 0.00069251075 0.0031220365 -515.76969 0 176700 -515.76969 -515.76969 -0.00016008322 -0.00017076055 -0.00015047619 -0.00015901291 -515.76969 0 176800 -515.76969 -515.76969 -7.79408e-07 -6.8620513e-07 -1.0018959e-06 -6.5012302e-07 -515.76969 0 176900 -515.76969 -515.76969 1.3303367e-08 2.4679678e-08 9.0326478e-09 6.1977761e-09 -515.76969 0 176957 -515.76969 -515.76969 -9.8212473e-10 -1.1365013e-09 -5.5525901e-10 -1.2546139e-09 -515.76969 0 Loop time of 1.28104 on 1 procs for 739 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.768252783 -515.769686333 -515.769686333 Force two-norm initial, final = 0.640372 2.1978e-12 Force max component initial, final = 0.473316 9.90864e-13 Final line search alpha, max atom move = 1 9.90864e-13 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1262 | 1.1262 | 1.1262 | 0.0 | 87.91 Neigh | 0.026954 | 0.026954 | 0.026954 | 0.0 | 2.10 Comm | 0.055625 | 0.055625 | 0.055625 | 0.0 | 4.34 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.06 Other | | 0.07135 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176957 -515.7039 -515.7039 116.69165 -492.8342 211.87523 631.03393 -515.7039 0 177000 -515.70527 -515.70527 -20.726926 19.495099 -37.917828 -43.75805 -515.70527 0 177100 -515.70533 -515.70533 -4.0051448 -7.2326007 -3.312109 -1.4707248 -515.70533 0 177200 -515.70533 -515.70533 -0.41267342 -0.36179588 -0.51631688 -0.35990749 -515.70533 0 177300 -515.70533 -515.70533 -0.19003625 -0.31182736 0.2699346 -0.52821598 -515.70533 0 177400 -515.70533 -515.70533 0.14073724 0.23341236 0.070736335 0.11806302 -515.70533 0 177500 -515.70533 -515.70533 0.0038515839 0.0062826574 0.002544103 0.0027279912 -515.70533 0 177544 -515.70533 -515.70533 0.0004362541 0.0012590657 -1.4633909e-05 6.4330522e-05 -515.70533 0 Loop time of 0.937381 on 1 procs for 587 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.703904658 -515.7053302 -515.7053302 Force two-norm initial, final = 0.676588 1.01191e-06 Force max component initial, final = 0.498479 9.94891e-07 Final line search alpha, max atom move = 1 9.94891e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74289 | 0.74289 | 0.74289 | 0.0 | 79.25 Neigh | 0.079705 | 0.079705 | 0.079705 | 0.0 | 8.50 Comm | 0.036099 | 0.036099 | 0.036099 | 0.0 | 3.85 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.06 Other | | 0.07798 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177544 -515.64446 -515.64446 128.62268 -391.9642 187.84486 589.98737 -515.64446 0 177600 -515.64556 -515.64556 15.976902 -62.282593 61.580635 48.632665 -515.64556 0 177700 -515.64561 -515.64561 -0.30516575 -1.2203296 2.2000156 -1.8951833 -515.64561 0 177800 -515.64561 -515.64561 -0.2932298 -0.60127113 -0.22914081 -0.049277454 -515.64561 0 177900 -515.64561 -515.64561 -0.060457549 0.16057639 0.39428366 -0.73623269 -515.64561 0 178000 -515.64561 -515.64561 -0.0048144842 0.0034446638 0.00068487466 -0.018572991 -515.64561 0 178100 -515.64561 -515.64561 -1.0594793e-05 -0.00011264521 6.963372e-05 1.1227112e-05 -515.64561 0 178200 -515.64561 -515.64561 -2.4674955e-07 -9.6642228e-07 -1.0402554e-06 1.266429e-06 -515.64561 0 178300 -515.64561 -515.64561 1.2153943e-08 6.7451285e-09 1.355233e-08 1.6164371e-08 -515.64561 0 178400 -515.64561 -515.64561 3.2605168e-09 3.0991846e-09 5.1202544e-10 6.1703403e-09 -515.64561 0 178414 -515.64561 -515.64561 1.4352087e-09 3.0866873e-09 2.9561912e-09 -1.7372525e-09 -515.64561 0 Loop time of 1.80944 on 1 procs for 870 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.644457018 -515.645606052 -515.645606052 Force two-norm initial, final = 0.598778 4.04116e-12 Force max component initial, final = 0.4661 2.43919e-12 Final line search alpha, max atom move = 1 2.43919e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4944 | 1.4944 | 1.4944 | 0.0 | 82.59 Neigh | 0.037258 | 0.037258 | 0.037258 | 0.0 | 2.06 Comm | 0.059142 | 0.059142 | 0.059142 | 0.0 | 3.27 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.05 Other | | 0.2174 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178414 -515.59411 -515.59411 110.58279 -291.362 119.95304 503.15733 -515.59411 0 178500 -515.59485 -515.59485 14.91837 -16.367146 51.00417 10.118085 -515.59485 0 178600 -515.59485 -515.59485 0.087310502 0.038774878 -0.058422067 0.28157869 -515.59485 0 178700 -515.59485 -515.59485 0.031015169 -0.79445633 0.054502709 0.83299912 -515.59485 0 178800 -515.59485 -515.59485 0.01337604 0.00051207954 -0.023168739 0.06278478 -515.59485 0 178900 -515.59485 -515.59485 -1.0807555e-05 -0.00046821068 0.00037794427 5.7843749e-05 -515.59485 0 179000 -515.59485 -515.59485 2.8640992e-08 1.8903659e-07 1.011674e-07 -2.0428102e-07 -515.59485 0 179100 -515.59485 -515.59485 -2.5342379e-08 -4.3044752e-08 -3.4515397e-08 1.5330129e-09 -515.59485 0 179108 -515.59485 -515.59485 -8.9290845e-09 7.0508125e-09 -3.0162773e-08 -3.675293e-09 -515.59485 0 Loop time of 1.69458 on 1 procs for 694 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.594111786 -515.59485135 -515.59485135 Force two-norm initial, final = 0.484027 2.98748e-11 Force max component initial, final = 0.397545 2.3833e-11 Final line search alpha, max atom move = 1 2.3833e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4659 | 1.4659 | 1.4659 | 0.0 | 86.50 Neigh | 0.10311 | 0.10311 | 0.10311 | 0.0 | 6.08 Comm | 0.024076 | 0.024076 | 0.024076 | 0.0 | 1.42 Output | 0.0013292 | 0.0013292 | 0.0013292 | 0.0 | 0.08 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.05 Other | | 0.09941 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179108 -515.55654 -515.55654 98.358058 -170.78496 61.790262 404.06887 -515.55654 0 179200 -515.55691 -515.55691 7.5520131 -9.9236683 10.502201 22.077507 -515.55691 0 179300 -515.55691 -515.55691 -0.53093607 -0.0028202569 -2.6471971 1.0572091 -515.55691 0 179400 -515.55691 -515.55691 0.024353345 -0.67648813 -0.2417573 0.99130546 -515.55691 0 179500 -515.55691 -515.55691 -0.15916971 -0.11642748 0.19777918 -0.55886082 -515.55691 0 179600 -515.55691 -515.55691 -0.17551465 -0.15902867 -0.12134178 -0.24617349 -515.55691 0 179700 -515.55691 -515.55691 0.0028342191 0.0045911991 0.0039691195 -5.7661386e-05 -515.55691 0 179800 -515.55691 -515.55691 -6.0060949e-06 -1.7450894e-07 -4.4675506e-05 2.6831731e-05 -515.55691 0 179900 -515.55691 -515.55691 1.5748697e-07 1.1602845e-07 2.7386329e-07 8.2569163e-08 -515.55691 0 179938 -515.55691 -515.55691 -7.7986152e-09 -1.1069064e-08 -7.7933695e-09 -4.5334122e-09 -515.55691 0 Loop time of 1.93675 on 1 procs for 830 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.556541764 -515.556911485 -515.556911485 Force two-norm initial, final = 0.358858 1.68719e-11 Force max component initial, final = 0.319284 8.7477e-12 Final line search alpha, max atom move = 1 8.7477e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7015 | 1.7015 | 1.7015 | 0.0 | 87.85 Neigh | 0.031728 | 0.031728 | 0.031728 | 0.0 | 1.64 Comm | 0.090058 | 0.090058 | 0.090058 | 0.0 | 4.65 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.05 Other | | 0.1122 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179938 -515.53331 -515.53331 119.23772 0.21039355 49.44381 308.05896 -515.53331 0 180000 -515.53344 -515.53344 6.0321079 -2.9142135 2.5437989 18.466738 -515.53344 0 180100 -515.53345 -515.53345 -0.067426765 -0.1184131 0.005218504 -0.089085702 -515.53345 0 180146 -515.53345 -515.53345 0.24746548 0.29030185 0.16976657 0.282328 -515.53345 0 Loop time of 0.614708 on 1 procs for 208 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.533305266 -515.533445242 -515.533445242 Force two-norm initial, final = 0.249657 0.000362802 Force max component initial, final = 0.243438 0.000229426 Final line search alpha, max atom move = 1 0.000229426 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47702 | 0.47702 | 0.47702 | 0.0 | 77.60 Neigh | 0.072554 | 0.072554 | 0.072554 | 0.0 | 11.80 Comm | 0.0091674 | 0.0091674 | 0.0091674 | 0.0 | 1.49 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.04 Other | | 0.05566 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180146 -515.52482 -515.52482 107.25954 169.29951 4.5470028 147.93209 -515.52482 0 180200 -515.52485 -515.52485 -3.1395662 3.4327105 -15.410794 2.5593851 -515.52485 0 180300 -515.52486 -515.52486 1.3244235 1.1916274 1.5782698 1.2033735 -515.52486 0 180400 -515.52486 -515.52486 0.34665927 0.32945459 0.43139522 0.279128 -515.52486 0 180500 -515.52486 -515.52486 -0.0030616428 -0.0078314251 0.0062445103 -0.0075980136 -515.52486 0 180600 -515.52486 -515.52486 -0.09599662 -0.092442485 -0.098123129 -0.097424247 -515.52486 0 180700 -515.52486 -515.52486 -0.034517292 -0.047306774 -0.028023977 -0.028221125 -515.52486 0 180800 -515.52486 -515.52486 -0.01501144 -0.011864533 -0.018836845 -0.014332943 -515.52486 0 180900 -515.52486 -515.52486 3.2459745e-07 -6.7084201e-06 -3.6470653e-06 1.1329278e-05 -515.52486 0 181000 -515.52486 -515.52486 -3.3727705e-10 1.5723839e-09 -3.5109652e-09 9.2675018e-10 -515.52486 0 181034 -515.52486 -515.52486 1.2808721e-09 9.2844354e-11 -5.0677829e-09 8.8175548e-09 -515.52486 0 Loop time of 1.39946 on 1 procs for 888 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.524820607 -515.524855726 -515.524855726 Force two-norm initial, final = 0.178816 1.02701e-11 Force max component initial, final = 0.133796 6.96863e-12 Final line search alpha, max atom move = 1 6.96863e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2271 | 1.2271 | 1.2271 | 0.0 | 87.68 Neigh | 0.010557 | 0.010557 | 0.010557 | 0.0 | 0.75 Comm | 0.031647 | 0.031647 | 0.031647 | 0.0 | 2.26 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.08 Other | | 0.1289 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181034 -515.53108 -515.53108 14.877818 248.01715 -59.625217 -143.75848 -515.53108 0 181100 -515.53128 -515.53128 -1.0029569 -0.61119179 -0.96874345 -1.4289355 -515.53128 0 181200 -515.53129 -515.53129 -0.89335801 1.41849 -2.1513336 -1.9472304 -515.53129 0 181300 -515.53129 -515.53129 -0.19684478 -0.47266425 0.14109119 -0.25896128 -515.53129 0 181400 -515.53129 -515.53129 0.0022813996 -0.0026056144 -0.0052538768 0.01470369 -515.53129 0 181500 -515.53129 -515.53129 0.0082464627 0.0083051473 0.0019999451 0.014434296 -515.53129 0 181572 -515.53129 -515.53129 -0.00036628912 -0.00037784015 -0.00037911359 -0.00034191363 -515.53129 0 Loop time of 0.949344 on 1 procs for 538 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.531084429 -515.531288528 -515.531288528 Force two-norm initial, final = 0.239424 5.18807e-07 Force max component initial, final = 0.196018 2.99637e-07 Final line search alpha, max atom move = 1 2.99637e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75516 | 0.75516 | 0.75516 | 0.0 | 79.55 Neigh | 0.074728 | 0.074728 | 0.074728 | 0.0 | 7.87 Comm | 0.036199 | 0.036199 | 0.036199 | 0.0 | 3.81 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.07 Other | | 0.08252 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181572 -515.55311 -515.55311 -73.085711 268.21336 -133.04013 -354.43036 -515.55311 0 181600 -515.55366 -515.55366 -4.9006689 1.0124375 -27.794296 12.079852 -515.55366 0 181700 -515.55372 -515.55372 0.20806814 3.8286498 2.7517159 -5.9561613 -515.55372 0 181800 -515.55372 -515.55372 2.0091303 0.69143114 2.3526859 2.9832737 -515.55372 0 181900 -515.55372 -515.55372 0.68462707 1.1140404 1.4256549 -0.48581417 -515.55372 0 182000 -515.55372 -515.55372 0.13335138 0.41076866 -0.15777265 0.14705813 -515.55372 0 182100 -515.55372 -515.55372 -0.027901023 -0.10641388 -0.055069892 0.077780707 -515.55372 0 182200 -515.55372 -515.55372 -0.00074069092 0.0003837363 -0.0010539941 -0.001551815 -515.55372 0 182300 -515.55372 -515.55372 2.622343e-05 2.6935324e-05 2.6216124e-05 2.5518842e-05 -515.55372 0 182400 -515.55372 -515.55372 2.6454369e-07 1.3783794e-07 4.0866677e-07 2.4712636e-07 -515.55372 0 182500 -515.55372 -515.55372 2.2045026e-08 1.3009556e-08 4.8098715e-08 5.0268072e-09 -515.55372 0 182600 -515.55372 -515.55372 -8.622445e-09 -5.3458221e-09 -1.3229082e-08 -7.2924303e-09 -515.55372 0 182700 -515.55372 -515.55372 -1.081899e-09 -1.2169797e-09 -1.182898e-09 -8.4581931e-10 -515.55372 0 182714 -515.55372 -515.55372 9.756668e-10 -3.5087513e-09 -3.8018197e-09 1.0237571e-08 -515.55372 0 Loop time of 2.09495 on 1 procs for 1142 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.553112288 -515.553719883 -515.553719883 Force two-norm initial, final = 0.381314 9.14002e-12 Force max component initial, final = 0.280118 8.09156e-12 Final line search alpha, max atom move = 1 8.09156e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7834 | 1.7834 | 1.7834 | 0.0 | 85.13 Neigh | 0.083569 | 0.083569 | 0.083569 | 0.0 | 3.99 Comm | 0.042284 | 0.042284 | 0.042284 | 0.0 | 2.02 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.07 Other | | 0.184 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182714 -515.58953 -515.58953 -149.46121 317.15374 -200.87064 -564.66673 -515.58953 0 182800 -515.5907 -515.5907 -1.6893971 -2.9050588 -2.6734734 0.51034072 -515.5907 0 182900 -515.59072 -515.59072 -0.09827504 -1.7899042 -1.5740582 3.0691373 -515.59072 0 183000 -515.59072 -515.59072 0.59987117 2.6857769 1.3211847 -2.2073481 -515.59072 0 183100 -515.59072 -515.59072 -0.031203053 0.012490258 -0.076439241 -0.029660177 -515.59072 0 183200 -515.59072 -515.59072 -0.0091928084 0.0016476292 -0.030962398 0.0017363433 -515.59072 0 183241 -515.59072 -515.59072 -2.3338096e-05 -2.9669554e-05 -0.00017357831 0.00013323357 -515.59072 0 Loop time of 0.694944 on 1 procs for 527 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.589534395 -515.590716965 -515.590716965 Force two-norm initial, final = 0.554178 3.67277e-07 Force max component initial, final = 0.446232 1.37157e-07 Final line search alpha, max atom move = 1 1.37157e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59093 | 0.59093 | 0.59093 | 0.0 | 85.03 Neigh | 0.028804 | 0.028804 | 0.028804 | 0.0 | 4.14 Comm | 0.01919 | 0.01919 | 0.01919 | 0.0 | 2.76 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.07 Other | | 0.05538 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183241 -515.63657 -515.63657 -92.332515 475.84305 -214.00667 -538.83392 -515.63657 0 183300 -515.63789 -515.63789 0.22737748 14.202347 -13.958775 0.43856015 -515.63789 0 183400 -515.63792 -515.63792 5.1409352 7.0356425 7.1885474 1.1986155 -515.63792 0 183500 -515.63792 -515.63792 -1.3592745 2.5131381 -5.3814557 -1.2095058 -515.63792 0 183600 -515.63792 -515.63792 0.5674335 -0.18275908 1.117172 0.76788755 -515.63792 0 183700 -515.63792 -515.63792 0.32518033 0.52832761 0.28137819 0.1658352 -515.63792 0 183800 -515.63792 -515.63792 -0.0031718163 -0.0092914465 -0.00115439 0.00093038745 -515.63792 0 183900 -515.63792 -515.63792 0.00029170903 0.00039751701 0.00028924711 0.00018836296 -515.63792 0 184000 -515.63792 -515.63792 1.1827906e-06 -2.7659766e-06 7.4449966e-06 -1.1306482e-06 -515.63792 0 184100 -515.63792 -515.63792 -1.3279823e-08 -1.9326792e-08 -6.5453233e-09 -1.3967353e-08 -515.63792 0 184168 -515.63792 -515.63792 -5.0159769e-09 -7.5107677e-09 -1.2233945e-10 -7.4148235e-09 -515.63792 0 Loop time of 1.85411 on 1 procs for 927 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.636565803 -515.637921451 -515.637921451 Force two-norm initial, final = 0.61326 8.6095e-12 Force max component initial, final = 0.425749 5.93253e-12 Final line search alpha, max atom move = 1 5.93253e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5508 | 1.5508 | 1.5508 | 0.0 | 83.64 Neigh | 0.041523 | 0.041523 | 0.041523 | 0.0 | 2.24 Comm | 0.046873 | 0.046873 | 0.046873 | 0.0 | 2.53 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.06 Other | | 0.2136 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184168 -515.68877 -515.68877 -138.28776 391.48206 -249.52943 -556.81592 -515.68877 0 184200 -515.69027 -515.69027 -26.70173 -57.713473 -42.035233 19.643515 -515.69027 0 184300 -515.6904 -515.6904 2.470093 6.4896681 5.3168757 -4.3962649 -515.6904 0 184400 -515.69041 -515.69041 -1.8569726 -1.4641651 -3.0737921 -1.0329606 -515.69041 0 184500 -515.69041 -515.69041 1.1545681 0.74316756 1.4379085 1.2826284 -515.69041 0 184600 -515.69041 -515.69041 0.058285208 0.12841208 -0.026398701 0.072842243 -515.69041 0 184700 -515.69041 -515.69041 0.058333846 -0.0033091855 0.011003032 0.16730769 -515.69041 0 184800 -515.69041 -515.69041 0.0010535542 0.0078516665 -0.012869894 0.0081788901 -515.69041 0 184900 -515.69041 -515.69041 1.0621847e-05 -0.00019774717 -0.00010824493 0.00033785765 -515.69041 0 185000 -515.69041 -515.69041 2.0696921e-08 3.696986e-08 -1.1689155e-09 2.628982e-08 -515.69041 0 185100 -515.69041 -515.69041 -1.45758e-09 -1.8455326e-09 -1.0479338e-09 -1.4792736e-09 -515.69041 0 185105 -515.69041 -515.69041 1.8314296e-09 8.609402e-10 1.4702979e-09 3.1630507e-09 -515.69041 0 Loop time of 1.81532 on 1 procs for 937 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688767633 -515.69040626 -515.69040626 Force two-norm initial, final = 0.596956 3.17528e-12 Force max component initial, final = 0.439901 2.49917e-12 Final line search alpha, max atom move = 1 2.49917e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.551 | 1.551 | 1.551 | 0.0 | 85.44 Neigh | 0.072979 | 0.072979 | 0.072979 | 0.0 | 4.02 Comm | 0.055507 | 0.055507 | 0.055507 | 0.0 | 3.06 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.06 Other | | 0.1345 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185105 -515.73962 -515.73962 -97.372885 512.80638 -269.68571 -535.23933 -515.73962 0 185200 -515.74107 -515.74107 -2.107352 -1.7819958 -0.83623954 -3.7038208 -515.74107 0 185300 -515.74107 -515.74107 1.5427866 1.2952796 2.1928229 1.1402572 -515.74107 0 185400 -515.74107 -515.74107 2.1904591 1.926704 2.0113942 2.6332791 -515.74107 0 185500 -515.74107 -515.74107 0.062106148 -2.1646127 0.22229907 2.128632 -515.74107 0 185600 -515.74107 -515.74107 0.34388646 0.53149419 1.0383404 -0.53817526 -515.74107 0 185700 -515.74107 -515.74107 -0.016639925 -0.015778042 -0.0070470166 -0.027094716 -515.74107 0 185800 -515.74107 -515.74107 0.00093618055 -0.00032510059 2.9446259e-05 0.003104196 -515.74107 0 185900 -515.74107 -515.74107 -9.7597941e-07 2.5051002e-07 -1.1184609e-06 -2.0599873e-06 -515.74107 0 185948 -515.74107 -515.74107 -3.6892703e-08 -6.11163e-08 1.4323925e-08 -6.3885734e-08 -515.74107 0 Loop time of 1.33072 on 1 procs for 843 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.739622517 -515.741071439 -515.741071439 Force two-norm initial, final = 0.641721 7.52373e-11 Force max component initial, final = 0.422781 5.04698e-11 Final line search alpha, max atom move = 1 5.04698e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1483 | 1.1483 | 1.1483 | 0.0 | 86.29 Neigh | 0.036224 | 0.036224 | 0.036224 | 0.0 | 2.72 Comm | 0.03225 | 0.03225 | 0.03225 | 0.0 | 2.42 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.07 Other | | 0.1127 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185948 -515.78007 -515.78007 -95.225712 473.22744 -325.15985 -433.74473 -515.78007 0 186000 -515.78092 -515.78092 -4.8573939 9.2671233 -13.882932 -9.9563729 -515.78092 0 186100 -515.78096 -515.78096 -5.174309 -6.1722648 -4.1102673 -5.2403948 -515.78096 0 186200 -515.78096 -515.78096 2.1354338 3.0438913 1.8083664 1.5540436 -515.78096 0 186300 -515.78096 -515.78096 0.59119267 0.89162393 0.59281887 0.2891352 -515.78096 0 186400 -515.78096 -515.78096 -0.012255182 -0.055325175 0.012640865 0.0059187638 -515.78096 0 186500 -515.78096 -515.78096 -0.00011045707 0.0003311254 -0.00022681516 -0.00043568145 -515.78096 0 186596 -515.78096 -515.78096 -8.8563541e-06 9.3886055e-06 -4.3498127e-05 7.5404597e-06 -515.78096 0 Loop time of 1.5645 on 1 procs for 648 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.780073143 -515.780956791 -515.780956791 Force two-norm initial, final = 0.580691 3.57141e-08 Force max component initial, final = 0.373743 3.43547e-08 Final line search alpha, max atom move = 1 3.43547e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3124 | 1.3124 | 1.3124 | 0.0 | 83.89 Neigh | 0.064382 | 0.064382 | 0.064382 | 0.0 | 4.12 Comm | 0.050174 | 0.050174 | 0.050174 | 0.0 | 3.21 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.04 Other | | 0.1367 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186596 -515.8003 -515.8003 -53.584742 403.54426 -347.20676 -217.09173 -515.8003 0 186600 -515.80045 -515.80045 250.08323 210.95256 216.02229 323.27483 -515.80045 0 186700 -515.80058 -515.80058 -1.1029008 -0.78723217 0.18766797 -2.7091381 -515.80058 0 186800 -515.80059 -515.80059 1.2238384 0.37092421 2.0898732 1.2107178 -515.80059 0 186900 -515.80059 -515.80059 -0.041782911 0.22714183 -0.1314706 -0.22101996 -515.80059 0 187000 -515.80059 -515.80059 -0.025521467 -0.094150383 -0.002733315 0.020319296 -515.80059 0 187100 -515.80059 -515.80059 -1.7707732e-05 -1.7260559e-05 -1.6459283e-05 -1.9403353e-05 -515.80059 0 187200 -515.80059 -515.80059 -3.8149505e-08 -3.7653667e-08 -3.5915021e-08 -4.0879829e-08 -515.80059 0 187300 -515.80059 -515.80059 -5.0707267e-09 -1.5391958e-08 -7.1758651e-09 7.3556433e-09 -515.80059 0 187374 -515.80059 -515.80059 5.6404188e-09 6.79162e-09 3.0529675e-09 7.0766689e-09 -515.80059 0 Loop time of 1.18808 on 1 procs for 778 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.800297201 -515.800586973 -515.800586973 Force two-norm initial, final = 0.458099 8.1922e-12 Force max component initial, final = 0.318669 5.58854e-12 Final line search alpha, max atom move = 1 5.58854e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0204 | 1.0204 | 1.0204 | 0.0 | 85.89 Neigh | 0.053819 | 0.053819 | 0.053819 | 0.0 | 4.53 Comm | 0.025616 | 0.025616 | 0.025616 | 0.0 | 2.16 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.07 Other | | 0.08719 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187374 -515.79132 -515.79132 51.598828 317.85938 -312.10737 149.04448 -515.79132 0 187400 -515.79145 -515.79145 5.3158312 9.4520342 0.53792964 5.9575297 -515.79145 0 187500 -515.79147 -515.79147 -0.43462785 0.01960388 0.71543317 -2.0389206 -515.79147 0 187600 -515.79147 -515.79147 -0.19429793 -0.79886407 -0.26350997 0.47948023 -515.79147 0 187700 -515.79147 -515.79147 0.32678592 0.59225596 -0.63107349 1.0191753 -515.79147 0 187800 -515.79147 -515.79147 -0.13956156 -0.16599808 0.19255925 -0.44524586 -515.79147 0 187900 -515.79147 -515.79147 0.21495674 0.26469257 0.19551808 0.18465956 -515.79147 0 187946 -515.79147 -515.79147 0.010950164 0.014852636 -0.096237405 0.11423526 -515.79147 0 Loop time of 0.778064 on 1 procs for 572 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.791320396 -515.79146931 -515.79146931 Force two-norm initial, final = 0.373482 0.000147976 Force max component initial, final = 0.25099 9.02012e-05 Final line search alpha, max atom move = 1 9.02012e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68069 | 0.68069 | 0.68069 | 0.0 | 87.49 Neigh | 0.0091159 | 0.0091159 | 0.0091159 | 0.0 | 1.17 Comm | 0.018643 | 0.018643 | 0.018643 | 0.0 | 2.40 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.07 Other | | 0.06891 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187946 -515.74911 -515.74911 76.06413 100.5298 -374.91719 502.57977 -515.74911 0 188000 -515.75011 -515.75011 6.3332979 10.521208 3.7572575 4.7214284 -515.75011 0 188100 -515.75014 -515.75014 -2.2801211 -4.8165428 -2.5115386 0.48771806 -515.75014 0 188200 -515.75014 -515.75014 0.28813854 0.16476552 -4.2818765 4.9815266 -515.75014 0 188300 -515.75014 -515.75014 0.030683164 0.055121369 0.0057618812 0.031166242 -515.75014 0 188400 -515.75014 -515.75014 0.02644117 -0.042747603 0.0030391452 0.11903197 -515.75014 0 188500 -515.75014 -515.75014 -0.0088752013 -0.008458152 -0.006656022 -0.01151143 -515.75014 0 188600 -515.75014 -515.75014 0.00015344352 0.00025308914 0.00021088409 -3.6426729e-06 -515.75014 0 188700 -515.75014 -515.75014 -1.7905288e-06 -7.3998577e-06 3.2525833e-06 -1.2243121e-06 -515.75014 0 188722 -515.75014 -515.75014 -1.404195e-08 1.8125957e-07 -1.0359041e-07 -1.1979501e-07 -515.75014 0 Loop time of 1.55724 on 1 procs for 776 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.749111347 -515.750139836 -515.750139836 Force two-norm initial, final = 0.519521 2.54413e-10 Force max component initial, final = 0.396868 1.43147e-10 Final line search alpha, max atom move = 1 1.43147e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3148 | 1.3148 | 1.3148 | 0.0 | 84.43 Neigh | 0.025536 | 0.025536 | 0.025536 | 0.0 | 1.64 Comm | 0.045057 | 0.045057 | 0.045057 | 0.0 | 2.89 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.06 Other | | 0.1707 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188722 -515.67563 -515.67563 206.88503 51.779324 -334.772 903.64778 -515.67563 0 188800 -515.67869 -515.67869 -2.9994931 -8.875133 4.2397429 -4.363089 -515.67869 0 188900 -515.67872 -515.67872 -0.242228 0.82969095 -0.04270147 -1.5136735 -515.67872 0 189000 -515.67872 -515.67872 -0.69962436 -0.89505322 -0.56575804 -0.63806183 -515.67872 0 189100 -515.67872 -515.67872 0.010209222 0.022638251 -0.012729127 0.020718541 -515.67872 0 189200 -515.67872 -515.67872 0.026721436 -0.018115522 0.1114922 -0.013212371 -515.67872 0 189300 -515.67872 -515.67872 0.0050706395 0.028082945 0.031802082 -0.044673109 -515.67872 0 189400 -515.67872 -515.67872 0.0021701327 -0.010776895 0.010356098 0.0069311953 -515.67872 0 189500 -515.67872 -515.67872 1.1427328e-07 1.1303011e-05 -2.3752579e-05 1.2792388e-05 -515.67872 0 189600 -515.67872 -515.67872 3.1990394e-07 5.1701263e-07 5.5985254e-07 -1.1715335e-07 -515.67872 0 189637 -515.67872 -515.67872 -1.9242998e-08 7.8345745e-09 3.5490228e-08 -1.010538e-07 -515.67872 0 Loop time of 1.76193 on 1 procs for 915 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.675630668 -515.678719135 -515.678719135 Force two-norm initial, final = 0.799636 8.72762e-11 Force max component initial, final = 0.713657 7.97934e-11 Final line search alpha, max atom move = 1 7.97934e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.476 | 1.476 | 1.476 | 0.0 | 83.77 Neigh | 0.050792 | 0.050792 | 0.050792 | 0.0 | 2.88 Comm | 0.074479 | 0.074479 | 0.074479 | 0.0 | 4.23 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.06 Other | | 0.1594 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189637 -515.57897 -515.57897 273.26213 -75.397722 -283.76005 1178.9442 -515.57897 0 189700 -515.58422 -515.58422 -22.702791 -77.635636 -4.8747701 14.402035 -515.58422 0 189800 -515.58438 -515.58438 -1.1995548 -4.8601172 -0.44386352 1.7053163 -515.58438 0 189900 -515.58438 -515.58438 0.028381259 -1.923909 -0.38063892 2.3896917 -515.58438 0 190000 -515.58438 -515.58438 -0.20422155 -0.072088825 -0.21247544 -0.32810038 -515.58438 0 190100 -515.58438 -515.58438 0.0061701904 -0.12363277 0.11717892 0.02496442 -515.58438 0 190200 -515.58438 -515.58438 0.00081340409 -0.0012783245 0.0075911372 -0.0038726005 -515.58438 0 190300 -515.58438 -515.58438 -0.00038761499 -5.8590166e-05 -0.00015856534 -0.00094568947 -515.58438 0 190309 -515.58438 -515.58438 0.00059953371 0.00047835531 0.00045484806 0.00086539775 -515.58438 0 Loop time of 1.63308 on 1 procs for 672 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.578968918 -515.584379922 -515.584379922 Force two-norm initial, final = 1.0145 8.61875e-07 Force max component initial, final = 0.931284 6.83472e-07 Final line search alpha, max atom move = 1 6.83472e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3542 | 1.3542 | 1.3542 | 0.0 | 82.92 Neigh | 0.049189 | 0.049189 | 0.049189 | 0.0 | 3.01 Comm | 0.063669 | 0.063669 | 0.063669 | 0.0 | 3.90 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.05 Other | | 0.165 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190309 -515.47022 -515.47022 376.47791 -90.852547 -202.4751 1422.7614 -515.47022 0 190400 -515.47793 -515.47793 5.840687 40.397257 -32.30529 9.4300938 -515.47793 0 190500 -515.478 -515.478 -0.93567976 1.2875428 -3.4103683 -0.68421371 -515.478 0 190600 -515.478 -515.478 -0.28804681 -0.068027502 -0.25289605 -0.54321688 -515.478 0 190700 -515.478 -515.478 0.46287941 0.59905343 0.63284034 0.15674446 -515.478 0 190800 -515.478 -515.478 -0.016988698 -0.025137417 -0.0026066679 -0.023222008 -515.478 0 190900 -515.478 -515.478 -0.0047909639 0.00016572555 -0.006157687 -0.0083809302 -515.478 0 191000 -515.478 -515.478 -0.0020456505 -0.0014879392 -0.0034205048 -0.0012285075 -515.478 0 191100 -515.478 -515.478 5.548343e-05 6.5684816e-05 4.4645489e-05 5.6119985e-05 -515.478 0 191200 -515.478 -515.478 8.2346756e-08 5.6163692e-08 3.3008989e-08 1.5786759e-07 -515.478 0 191298 -515.478 -515.478 2.1965495e-09 -8.7435083e-10 3.3132583e-09 4.150741e-09 -515.478 0 Loop time of 2.34639 on 1 procs for 989 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.470223064 -515.478000789 -515.478000789 Force two-norm initial, final = 1.20449 4.87562e-12 Force max component initial, final = 1.12422 3.27918e-12 Final line search alpha, max atom move = 1 3.27918e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9605 | 1.9605 | 1.9605 | 0.0 | 83.55 Neigh | 0.1221 | 0.1221 | 0.1221 | 0.0 | 5.20 Comm | 0.064847 | 0.064847 | 0.064847 | 0.0 | 2.76 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.05 Other | | 0.1976 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191298 -515.35973 -515.35973 436.84244 -156.14149 -106.85313 1573.5219 -515.35973 0 191300 -515.36025 -515.36025 107.72128 276.55889 282.81682 -236.21187 -515.36025 0 191400 -515.36848 -515.36848 3.9856901 4.2894803 3.9170149 3.7505751 -515.36848 0 191500 -515.36851 -515.36851 3.6041887 -0.052733205 5.1568051 5.7084942 -515.36851 0 191600 -515.36851 -515.36851 -0.17326422 0.36318073 0.090618482 -0.97359188 -515.36851 0 191700 -515.36851 -515.36851 -0.00088550042 -0.0055936182 -0.00012438945 0.0030615064 -515.36851 0 191800 -515.36851 -515.36851 -1.6438468e-06 -8.8030355e-06 -1.0930874e-05 1.4802369e-05 -515.36851 0 191900 -515.36851 -515.36851 -8.0196696e-07 -2.0569087e-06 1.0702417e-07 -4.5601632e-07 -515.36851 0 191942 -515.36851 -515.36851 -1.3159736e-08 2.092789e-08 1.9724543e-08 -8.0131642e-08 -515.36851 0 Loop time of 1.74871 on 1 procs for 644 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.359731001 -515.368507697 -515.368507697 Force two-norm initial, final = 1.32392 6.75153e-11 Force max component initial, final = 1.24385 6.33329e-11 Final line search alpha, max atom move = 1 6.33329e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5097 | 1.5097 | 1.5097 | 0.0 | 86.33 Neigh | 0.049183 | 0.049183 | 0.049183 | 0.0 | 2.81 Comm | 0.073731 | 0.073731 | 0.073731 | 0.0 | 4.22 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.05 Other | | 0.1151 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191942 -515.2526 -515.2526 433.91381 -200.89532 -63.604418 1566.2412 -515.2526 0 192000 -515.26093 -515.26093 23.058625 144.63158 -85.476193 10.020491 -515.26093 0 192100 -515.26104 -515.26104 -0.81818589 -0.33371666 -3.6848501 1.5640091 -515.26104 0 192200 -515.26104 -515.26104 0.82522037 1.4125581 0.33726074 0.72584227 -515.26104 0 192300 -515.26104 -515.26104 -0.0072952181 -0.14901025 0.26595682 -0.13883222 -515.26104 0 192400 -515.26104 -515.26104 -0.0047964869 -0.0015252621 -0.00078063867 -0.01208356 -515.26104 0 192500 -515.26104 -515.26104 0.00075516356 0.0010843157 0.00019834705 0.00098282789 -515.26104 0 192600 -515.26104 -515.26104 -0.00012328123 -0.00028745553 -0.00021010392 0.00012771577 -515.26104 0 192700 -515.26104 -515.26104 1.5706406e-06 -4.3672099e-06 6.840924e-06 2.2382076e-06 -515.26104 0 192800 -515.26104 -515.26104 8.0233265e-10 1.0856126e-09 3.70344e-10 9.5104131e-10 -515.26104 0 192802 -515.26104 -515.26104 -4.0503381e-09 -6.3704308e-09 4.5382095e-09 -1.0318793e-08 -515.26104 0 Loop time of 1.73461 on 1 procs for 860 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.252603168 -515.261036622 -515.261036622 Force two-norm initial, final = 1.32242 1.03333e-11 Force max component initial, final = 1.23858 8.15908e-12 Final line search alpha, max atom move = 1 8.15908e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4027 | 1.4027 | 1.4027 | 0.0 | 80.87 Neigh | 0.086736 | 0.086736 | 0.086736 | 0.0 | 5.00 Comm | 0.077465 | 0.077465 | 0.077465 | 0.0 | 4.47 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.06 Other | | 0.1665 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192802 -515.15358 -515.15358 501.67983 -90.986703 0.60922057 1595.417 -515.15358 0 192900 -515.16183 -515.16183 40.841002 31.013287 102.82149 -11.311765 -515.16183 0 193000 -515.16188 -515.16188 -1.3630192 0.52743939 4.4405313 -9.0570281 -515.16188 0 193100 -515.16188 -515.16188 -0.99932978 -0.67275488 -0.36855087 -1.9566836 -515.16188 0 193200 -515.16188 -515.16188 0.54537168 2.2046822 0.27873269 -0.84729987 -515.16188 0 193300 -515.16188 -515.16188 0.021954812 -0.0047777391 -0.0053049977 0.075947174 -515.16188 0 193400 -515.16188 -515.16188 0.043113001 -0.082669167 0.038076089 0.17393208 -515.16188 0 193500 -515.16188 -515.16188 0.029005138 0.04228967 0.012265084 0.032460658 -515.16188 0 193600 -515.16188 -515.16188 0.00080621793 0.00094512337 0.0008014221 0.00067210831 -515.16188 0 193700 -515.16188 -515.16188 1.2060719e-07 -1.526387e-07 5.2728408e-07 -1.2823805e-08 -515.16188 0 193783 -515.16188 -515.16188 6.0606113e-10 -4.3063691e-10 1.1387325e-10 2.134947e-09 -515.16188 0 Loop time of 2.28964 on 1 procs for 981 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.153578508 -515.161876161 -515.161876161 Force two-norm initial, final = 1.33336 3.29453e-12 Force max component initial, final = 1.26211 1.68881e-12 Final line search alpha, max atom move = 1 1.68881e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8766 | 1.8766 | 1.8766 | 0.0 | 81.96 Neigh | 0.14049 | 0.14049 | 0.14049 | 0.0 | 6.14 Comm | 0.063088 | 0.063088 | 0.063088 | 0.0 | 2.76 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.05 Other | | 0.2081 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25069 ave 25069 max 25069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25069 Ave neighs/atom = 216.112 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193783 -515.06843 -515.06843 414.76538 -170.19902 -47.052606 1461.5478 -515.06843 0 193800 -515.07433 -515.07433 -17.201204 64.977641 -67.472787 -49.108466 -515.07433 0 193900 -515.07524 -515.07524 -9.1159549 -0.23682917 -12.479306 -14.631729 -515.07524 0 194000 -515.07525 -515.07525 -0.1495331 0.89320034 2.0092908 -3.3510905 -515.07525 0 194100 -515.07525 -515.07525 -2.1863376 -0.33021174 -0.63972774 -5.5890732 -515.07525 0 194200 -515.07525 -515.07525 0.018841645 0.055885926 0.085801013 -0.085162003 -515.07525 0 194300 -515.07525 -515.07525 0.19947662 -0.12290038 0.21054615 0.5107841 -515.07525 0 194400 -515.07525 -515.07525 -0.036819331 -0.14109162 -0.048027732 0.078661357 -515.07525 0 194500 -515.07525 -515.07525 -0.08996389 -0.34287821 0.080240024 -0.007253486 -515.07525 0 194600 -515.07525 -515.07525 -0.0050374792 -0.0023873388 -0.008040037 -0.0046850617 -515.07525 0 194700 -515.07525 -515.07525 -0.00040660639 -0.00019183984 -0.00063534711 -0.0003926322 -515.07525 0 194800 -515.07525 -515.07525 -1.8433838e-05 -8.8358445e-06 -2.9013498e-05 -1.7452171e-05 -515.07525 0 194900 -515.07525 -515.07525 -4.8008036e-08 5.6243797e-07 -1.5421611e-07 -5.5224596e-07 -515.07525 0 194947 -515.07525 -515.07525 5.2482763e-08 6.3635242e-08 4.6460952e-08 4.7352096e-08 -515.07525 0 Loop time of 2.03461 on 1 procs for 1164 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.068432375 -515.07524913 -515.07524913 Force two-norm initial, final = 1.22686 7.41942e-11 Force max component initial, final = 1.15671 5.03859e-11 Final line search alpha, max atom move = 1 5.03859e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6961 | 1.6961 | 1.6961 | 0.0 | 83.36 Neigh | 0.080708 | 0.080708 | 0.080708 | 0.0 | 3.97 Comm | 0.070156 | 0.070156 | 0.070156 | 0.0 | 3.45 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.06 Other | | 0.1861 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194947 -514.9955 -514.9955 300.92959 -312.34837 -83.877618 1299.0148 -514.9955 0 195000 -515.00046 -515.00046 -0.8656523 -44.216883 7.5841122 34.035814 -515.00046 0 195100 -515.00058 -515.00058 -0.45043719 -0.33782059 0.37188201 -1.385373 -515.00058 0 195200 -515.00058 -515.00058 -0.59257734 0.25332936 -1.4846059 -0.5464555 -515.00058 0 195300 -515.00058 -515.00058 0.20717838 3.7373305 -0.82264513 -2.2931502 -515.00058 0 195400 -515.00058 -515.00058 0.0074254002 0.022218356 -0.0042093415 0.0042671864 -515.00058 0 195500 -515.00058 -515.00058 -0.011352802 -0.0080331421 -0.023639432 -0.0023858316 -515.00058 0 195600 -515.00058 -515.00058 0.00070671477 0.0015962965 -0.0017123574 0.0022362052 -515.00058 0 195700 -515.00058 -515.00058 1.1861436e-05 1.7429954e-05 1.0225001e-05 7.9293527e-06 -515.00058 0 195800 -515.00058 -515.00058 -8.3495919e-09 1.1261303e-09 3.786819e-09 -2.9961725e-08 -515.00058 0 195900 -515.00058 -515.00058 -2.0564361e-08 -1.7502441e-08 -2.5756997e-08 -1.8433645e-08 -515.00058 0 196000 -515.00058 -515.00058 3.2939445e-09 -1.289845e-09 3.8663106e-09 7.3053678e-09 -515.00058 0 196100 -515.00058 -515.00058 -3.3001091e-09 -3.8666611e-09 -8.1570493e-09 2.1233831e-09 -515.00058 0 196118 -515.00058 -515.00058 9.6839144e-09 9.1628382e-09 1.0958688e-08 8.9302165e-09 -515.00058 0 Loop time of 1.65145 on 1 procs for 1171 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.995503579 -515.000584172 -515.000584172 Force two-norm initial, final = 1.11093 1.51953e-11 Force max component initial, final = 1.02844 8.67814e-12 Final line search alpha, max atom move = 1 8.67814e-12 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.439 | 1.439 | 1.439 | 0.0 | 87.13 Neigh | 0.039344 | 0.039344 | 0.039344 | 0.0 | 2.38 Comm | 0.040598 | 0.040598 | 0.040598 | 0.0 | 2.46 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.07 Other | | 0.1311 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196118 -514.93408 -514.93408 262.05717 -271.72317 -49.523801 1107.4185 -514.93408 0 196200 -514.93768 -514.93768 16.24368 8.6162857 24.318207 15.796548 -514.93768 0 196300 -514.9377 -514.9377 -0.22817954 -3.3661729 -0.37107195 3.0527062 -514.9377 0 196400 -514.9377 -514.9377 0.083179884 -0.14770402 0.25056594 0.14667774 -514.9377 0 196500 -514.9377 -514.9377 -0.069767867 -0.060996965 -0.072986408 -0.075320228 -514.9377 0 Loop time of 0.472604 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.934083866 -514.937697627 -514.937697627 Force two-norm initial, final = 0.947505 9.63604e-05 Force max component initial, final = 0.876969 5.96409e-05 Final line search alpha, max atom move = 1 5.96409e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38307 | 0.38307 | 0.38307 | 0.0 | 81.06 Neigh | 0.036604 | 0.036604 | 0.036604 | 0.0 | 7.75 Comm | 0.014727 | 0.014727 | 0.014727 | 0.0 | 3.12 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.09 Other | | 0.03772 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196500 -514.88461 -514.88461 182.5426 -233.12789 -75.886299 856.64198 -514.88461 0 196600 -514.8869 -514.8869 -0.35881027 -1.8327535 0.20283747 0.5534852 -514.8869 0 196700 -514.8869 -514.8869 1.0481713 0.69226469 1.6663133 0.78593577 -514.8869 0 196800 -514.8869 -514.8869 0.18953162 0.12239001 0.22168322 0.22452163 -514.8869 0 196900 -514.8869 -514.8869 0.072982931 0.11182536 0.047897831 0.059225601 -514.8869 0 197000 -514.8869 -514.8869 0.00078319747 0.00026221681 -0.0012670744 0.00335445 -514.8869 0 197067 -514.8869 -514.8869 -2.3807615e-06 -1.2750561e-05 2.8979341e-06 2.7103422e-06 -514.8869 0 Loop time of 0.9247 on 1 procs for 567 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.884611957 -514.886898267 -514.886898267 Force two-norm initial, final = 0.741899 6.13452e-08 Force max component initial, final = 0.678515 1.53534e-08 Final line search alpha, max atom move = 1 1.53534e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80386 | 0.80386 | 0.80386 | 0.0 | 86.93 Neigh | 0.039289 | 0.039289 | 0.039289 | 0.0 | 4.25 Comm | 0.024668 | 0.024668 | 0.024668 | 0.0 | 2.67 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.07 Other | | 0.05617 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197067 -514.84682 -514.84682 118.90505 -182.55204 -87.352765 626.61997 -514.84682 0 197100 -514.84804 -514.84804 -6.4118537 -10.117547 -28.724275 19.606261 -514.84804 0 197200 -514.84809 -514.84809 12.826909 3.3107896 16.46304 18.706899 -514.84809 0 197300 -514.84809 -514.84809 -0.86457949 -0.71564858 -3.4433091 1.5652192 -514.84809 0 197400 -514.84809 -514.84809 -0.67914478 -1.3516439 0.88354198 -1.5693324 -514.84809 0 197500 -514.84809 -514.84809 0.34747929 0.92566034 -0.13942578 0.25620332 -514.84809 0 197600 -514.84809 -514.84809 0.058027561 0.019198866 0.11661421 0.038269607 -514.84809 0 197700 -514.84809 -514.84809 0.0036198849 0.019935251 0.00080611267 -0.0098817089 -514.84809 0 197788 -514.84809 -514.84809 0.00024076057 -0.0032268946 -0.0036448038 0.0075939801 -514.84809 0 Loop time of 1.34546 on 1 procs for 721 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.846817372 -514.848094445 -514.848094445 Force two-norm initial, final = 0.549236 7.38209e-06 Force max component initial, final = 0.496397 6.01539e-06 Final line search alpha, max atom move = 1 6.01539e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0718 | 1.0718 | 1.0718 | 0.0 | 79.66 Neigh | 0.097687 | 0.097687 | 0.097687 | 0.0 | 7.26 Comm | 0.025252 | 0.025252 | 0.025252 | 0.0 | 1.88 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.06 Other | | 0.1498 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197788 -514.82117 -514.82117 88.015993 -103.06958 -66.296792 433.41435 -514.82117 0 197800 -514.82168 -514.82168 -7.8509946 11.49488 -40.233501 5.1856368 -514.82168 0 197900 -514.82177 -514.82177 0.62588476 0.92449029 0.67894995 0.27421406 -514.82177 0 198000 -514.82177 -514.82177 0.085746243 -1.1270459 1.1304192 0.25386548 -514.82177 0 198100 -514.82177 -514.82177 0.0012728696 0.017488985 -0.0010242007 -0.012646175 -514.82177 0 198200 -514.82177 -514.82177 -1.7865917e-06 3.160048e-05 -1.6232352e-05 -2.0727904e-05 -514.82177 0 198300 -514.82177 -514.82177 -3.1337614e-07 -9.866321e-08 -6.4180448e-07 -1.9966073e-07 -514.82177 0 198400 -514.82177 -514.82177 -1.8254824e-08 -4.0535695e-08 -5.3047448e-09 -8.924031e-09 -514.82177 0 198500 -514.82177 -514.82177 -2.7674041e-08 -3.1101051e-08 -1.2579677e-08 -3.9341396e-08 -514.82177 0 198516 -514.82177 -514.82177 2.9527878e-08 2.6847318e-09 4.4949928e-08 4.0948975e-08 -514.82177 0 Loop time of 1.31214 on 1 procs for 728 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.821167868 -514.821770836 -514.821770836 Force two-norm initial, final = 0.375609 4.84549e-11 Force max component initial, final = 0.343379 3.56155e-11 Final line search alpha, max atom move = 1 3.56155e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1526 | 1.1526 | 1.1526 | 0.0 | 87.84 Neigh | 0.020587 | 0.020587 | 0.020587 | 0.0 | 1.57 Comm | 0.052853 | 0.052853 | 0.052853 | 0.0 | 4.03 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.06 Other | | 0.08513 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198516 -514.80802 -514.80802 44.9239 -31.676124 -55.252747 221.70057 -514.80802 0 198600 -514.80819 -514.80819 -0.873127 2.5189317 0.98626636 -6.124579 -514.80819 0 198700 -514.80819 -514.80819 0.3455807 -0.15226071 0.88617826 0.30282454 -514.80819 0 198800 -514.80819 -514.80819 -0.0070115318 -0.048720668 0.15526815 -0.12758208 -514.80819 0 198886 -514.80819 -514.80819 -0.0028634055 -0.0023622383 -0.0035023618 -0.0027256165 -514.80819 0 Loop time of 0.484382 on 1 procs for 370 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.808024918 -514.808191775 -514.808191775 Force two-norm initial, final = 0.192865 6.69859e-06 Force max component initial, final = 0.175659 2.77517e-06 Final line search alpha, max atom move = 1 2.77517e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41459 | 0.41459 | 0.41459 | 0.0 | 85.59 Neigh | 0.016767 | 0.016767 | 0.016767 | 0.0 | 3.46 Comm | 0.013495 | 0.013495 | 0.013495 | 0.0 | 2.79 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.08 Other | | 0.03908 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198886 -514.80744 -514.80744 1.2745446 38.800963 -45.106534 10.129205 -514.80744 0 198900 -514.80745 -514.80745 0.96197681 1.4314224 0.91162417 0.54288383 -514.80745 0 199000 -514.80745 -514.80745 -0.0070961324 -0.16364611 0.36237234 -0.22001462 -514.80745 0 199100 -514.80745 -514.80745 0.0068807742 0.0027862902 0.0023788406 0.015477192 -514.80745 0 199200 -514.80745 -514.80745 -0.00047382478 -0.0003180629 -0.0013169101 0.00021349862 -514.80745 0 199300 -514.80745 -514.80745 2.3214716e-08 9.5313611e-09 2.9688347e-07 -2.3677068e-07 -514.80745 0 199400 -514.80745 -514.80745 -1.1626289e-07 -1.5449099e-07 -1.0409654e-07 -9.0201138e-08 -514.80745 0 199437 -514.80745 -514.80745 3.9970334e-09 4.2603529e-09 4.7545698e-09 2.9761774e-09 -514.80745 0 Loop time of 1.0154 on 1 procs for 551 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.807437933 -514.807448767 -514.807448767 Force two-norm initial, final = 0.0502987 6.65196e-12 Force max component initial, final = 0.0357405 3.7674e-12 Final line search alpha, max atom move = 1 3.7674e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.882 | 0.882 | 0.882 | 0.0 | 86.86 Neigh | 0.0058241 | 0.0058241 | 0.0058241 | 0.0 | 0.57 Comm | 0.018862 | 0.018862 | 0.018862 | 0.0 | 1.86 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.06 Other | | 0.108 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199437 -514.8194 -514.8194 -41.150347 108.85231 -35.071565 -197.23179 -514.8194 0 199500 -514.81953 -514.81953 8.6320468 6.9292171 6.6445022 12.322421 -514.81953 0 199600 -514.81954 -514.81954 1.8399991 1.7807493 1.5272597 2.2119884 -514.81954 0 199700 -514.81954 -514.81954 1.2379619 1.41876 0.72829176 1.566834 -514.81954 0 199800 -514.81954 -514.81954 0.17639093 0.15136859 0.48421056 -0.10640637 -514.81954 0 199900 -514.81954 -514.81954 0.00047380079 -0.0028463365 0.0024276268 0.0018401121 -514.81954 0 200000 -514.81954 -514.81954 4.4942071e-05 -0.0010324447 0.00098207804 0.00018519292 -514.81954 0 200100 -514.81954 -514.81954 2.1071415e-05 3.60293e-05 7.6586621e-06 1.9526284e-05 -514.81954 0 200200 -514.81954 -514.81954 2.2530263e-07 8.4140534e-07 2.3717316e-06 -2.5372291e-06 -514.81954 0 200300 -514.81954 -514.81954 -8.4522361e-09 -9.1625221e-09 -1.1710478e-08 -4.483708e-09 -514.81954 0 200374 -514.81954 -514.81954 -2.9458463e-09 -9.6378185e-09 -4.9301044e-09 5.7303842e-09 -514.81954 0 Loop time of 1.56848 on 1 procs for 937 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.819401045 -514.819536364 -514.819536364 Force two-norm initial, final = 0.188592 1.15964e-11 Force max component initial, final = 0.156278 7.63598e-12 Final line search alpha, max atom move = 1 7.63598e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.346 | 1.346 | 1.346 | 0.0 | 85.82 Neigh | 0.032721 | 0.032721 | 0.032721 | 0.0 | 2.09 Comm | 0.050859 | 0.050859 | 0.050859 | 0.0 | 3.24 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.07 Other | | 0.1376 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200374 -514.84382 -514.84382 -80.635047 179.05005 -24.407687 -396.54751 -514.84382 0 200400 -514.84433 -514.84433 -2.9501477 -2.1698317 -1.7623486 -4.9182626 -514.84433 0 200500 -514.84435 -514.84435 -0.092281886 -0.13781987 -0.14754617 0.0085203828 -514.84435 0 200557 -514.84435 -514.84435 -0.076431571 -0.10359195 -0.07526597 -0.050436797 -514.84435 0 Loop time of 0.44851 on 1 procs for 183 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.843824879 -514.844353573 -514.844353573 Force two-norm initial, final = 0.361429 0.000225387 Force max component initial, final = 0.314196 8.20671e-05 Final line search alpha, max atom move = 1 8.20671e-05 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36817 | 0.36817 | 0.36817 | 0.0 | 82.09 Neigh | 0.052383 | 0.052383 | 0.052383 | 0.0 | 11.68 Comm | 0.0074651 | 0.0074651 | 0.0074651 | 0.0 | 1.66 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.05 Other | | 0.02023 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200557 -514.8805 -514.8805 -115.48264 249.76035 -12.390603 -583.81767 -514.8805 0 200600 -514.88163 -514.88163 18.7465 -24.106493 24.552982 55.793013 -514.88163 0 200700 -514.88166 -514.88166 1.0308583 3.6899024 0.43346987 -1.0307974 -514.88166 0 200800 -514.88166 -514.88166 1.3841097 0.14456561 2.3735502 1.6342133 -514.88166 0 200900 -514.88166 -514.88166 0.92194349 1.0018001 0.42306749 1.3409629 -514.88166 0 201000 -514.88166 -514.88166 -0.21430892 -0.16318911 -0.25591521 -0.22382244 -514.88166 0 201100 -514.88166 -514.88166 -0.00027017688 -0.00033288156 -0.00040248515 -7.5163919e-05 -514.88166 0 201187 -514.88166 -514.88166 9.9671782e-07 -4.1381988e-06 -2.2233297e-06 9.351682e-06 -514.88166 0 Loop time of 1.58934 on 1 procs for 630 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.88049742 -514.881663412 -514.881663412 Force two-norm initial, final = 0.52738 1.77266e-08 Force max component initial, final = 0.462542 7.40955e-09 Final line search alpha, max atom move = 1 7.40955e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3607 | 1.3607 | 1.3607 | 0.0 | 85.62 Neigh | 0.057606 | 0.057606 | 0.057606 | 0.0 | 3.62 Comm | 0.055069 | 0.055069 | 0.055069 | 0.0 | 3.46 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.04 Other | | 0.1151 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201187 -514.92885 -514.92885 -151.34058 307.95014 1.5089012 -763.48078 -514.92885 0 201200 -514.93062 -514.93062 -15.689334 19.394083 12.605765 -79.067851 -514.93062 0 201300 -514.93088 -514.93088 -7.7984151 -9.780796 -16.903491 3.2890415 -514.93088 0 201400 -514.93088 -514.93088 0.63952118 -0.083503445 1.0256408 0.97642624 -514.93088 0 201500 -514.93088 -514.93088 0.58463442 0.33987307 0.95366123 0.46036897 -514.93088 0 201600 -514.93088 -514.93088 0.090697366 0.14206552 0.11694437 0.01308221 -514.93088 0 201700 -514.93088 -514.93088 0.00031178818 0.000475085 0.00016681673 0.0002934628 -514.93088 0 201800 -514.93088 -514.93088 9.5583175e-08 -2.5212709e-06 -1.3975619e-06 4.2055823e-06 -514.93088 0 201804 -514.93088 -514.93088 -2.3992807e-06 -4.3352818e-07 -1.0309082e-06 -5.7334056e-06 -514.93088 0 Loop time of 1.51357 on 1 procs for 617 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.928850151 -514.930877395 -514.930877395 Force two-norm initial, final = 0.684149 4.64777e-09 Force max component initial, final = 0.60482 4.54231e-09 Final line search alpha, max atom move = 1 4.54231e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.272 | 1.272 | 1.272 | 0.0 | 84.04 Neigh | 0.075065 | 0.075065 | 0.075065 | 0.0 | 4.96 Comm | 0.065489 | 0.065489 | 0.065489 | 0.0 | 4.33 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.05 Other | | 0.1002 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201804 -514.98922 -514.98922 -198.35577 326.12731 17.720092 -938.91472 -514.98922 0 201900 -514.9924 -514.9924 -7.4682563 -12.300454 -8.7318282 -1.3724862 -514.9924 0 202000 -514.99242 -514.99242 2.4030117 0.28209261 3.0916209 3.8353215 -514.99242 0 202100 -514.99242 -514.99242 0.27981137 0.12889782 0.43534249 0.2751938 -514.99242 0 202200 -514.99242 -514.99242 0.0055069612 -0.021872091 0.04108118 -0.0026882054 -514.99242 0 202300 -514.99242 -514.99242 -0.0025442323 -0.0024591496 -0.0023963568 -0.0027771904 -514.99242 0 202400 -514.99242 -514.99242 -0.001581258 -0.0035241877 -0.0020396526 0.00082006624 -514.99242 0 202500 -514.99242 -514.99242 -0.00019254466 -0.00057202161 3.1946498e-05 -3.755886e-05 -514.99242 0 202600 -514.99242 -514.99242 -1.2498085e-08 -2.2602602e-08 -6.3729042e-09 -8.51875e-09 -514.99242 0 202700 -514.99242 -514.99242 4.1703706e-09 3.2095857e-08 2.0003384e-08 -3.958813e-08 -514.99242 0 202730 -514.99242 -514.99242 -4.0735095e-09 1.0084748e-08 -6.8315814e-09 -1.5473695e-08 -514.99242 0 Loop time of 1.68783 on 1 procs for 926 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.989216739 -514.992423661 -514.992423661 Force two-norm initial, final = 0.827059 1.70273e-11 Force max component initial, final = 0.743693 1.22575e-11 Final line search alpha, max atom move = 1 1.22575e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4032 | 1.4032 | 1.4032 | 0.0 | 83.13 Neigh | 0.13817 | 0.13817 | 0.13817 | 0.0 | 8.19 Comm | 0.034624 | 0.034624 | 0.034624 | 0.0 | 2.05 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.06 Other | | 0.1106 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202730 -515.06297 -515.06297 -337.24091 217.39124 33.360536 -1262.4745 -515.06297 0 202800 -515.06799 -515.06799 13.436346 23.668378 -20.784765 37.425424 -515.06799 0 202900 -515.0682 -515.0682 -4.4748824 7.4056316 9.6182957 -30.448575 -515.0682 0 203000 -515.06821 -515.06821 9.8820435 15.362606 11.781311 2.5022132 -515.06821 0 203100 -515.06822 -515.06822 1.2591515 1.5699852 0.90137299 1.3060964 -515.06822 0 203200 -515.06822 -515.06822 0.00033204073 0.020691447 0.048008767 -0.067704092 -515.06822 0 203300 -515.06822 -515.06822 0.0024788879 0.0027613282 -0.017216672 0.021892007 -515.06822 0 203400 -515.06822 -515.06822 0.00045440567 0.0011808485 0.0039003813 -0.0037180128 -515.06822 0 203500 -515.06822 -515.06822 -1.0266997e-07 -4.0514648e-07 -1.1323077e-07 2.1036735e-07 -515.06822 0 203573 -515.06822 -515.06822 -5.3773212e-08 -3.2934858e-08 -9.0550159e-08 -3.7834617e-08 -515.06822 0 Loop time of 1.632 on 1 procs for 843 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.062970754 -515.068220587 -515.068220587 Force two-norm initial, final = 1.059 8.38462e-11 Force max component initial, final = 0.999783 7.1685e-11 Final line search alpha, max atom move = 1 7.1685e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3503 | 1.3503 | 1.3503 | 0.0 | 82.74 Neigh | 0.095508 | 0.095508 | 0.095508 | 0.0 | 5.85 Comm | 0.069209 | 0.069209 | 0.069209 | 0.0 | 4.24 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.06 Other | | 0.1157 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 170 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203573 -515.15389 -515.15389 -506.75368 19.979471 14.889448 -1555.13 -515.15389 0 203600 -515.16077 -515.16077 45.923145 44.791667 75.545523 17.432244 -515.16077 0 203700 -515.16142 -515.16142 -2.6874939 -1.7420479 -7.8874451 1.5670112 -515.16142 0 203800 -515.16142 -515.16142 -3.5573091 -3.312793 -6.3000435 -1.0590909 -515.16142 0 203900 -515.16142 -515.16142 -0.31711535 2.1770061 0.88150752 -4.0098597 -515.16142 0 204000 -515.16143 -515.16143 0.25447332 -0.26800776 0.88390091 0.14752682 -515.16143 0 204100 -515.16143 -515.16143 -6.7849601e-05 0.001038676 0.00037863093 -0.0016208557 -515.16143 0 204200 -515.16143 -515.16143 -0.00012564289 -6.1348121e-05 -0.00034051648 2.4935938e-05 -515.16143 0 204300 -515.16143 -515.16143 -1.6395167e-07 2.5074132e-07 -9.8428233e-07 2.4168601e-07 -515.16143 0 204400 -515.16143 -515.16143 -1.2627436e-08 -2.6105256e-10 -4.4491838e-08 6.8705812e-09 -515.16143 0 204460 -515.16143 -515.16143 2.2771599e-10 -7.5532008e-10 2.6012654e-09 -1.1627974e-09 -515.16143 0 Loop time of 1.54017 on 1 procs for 887 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.153887514 -515.161425165 -515.161425165 Force two-norm initial, final = 1.28099 2.963e-12 Force max component initial, final = 1.23114 2.0583e-12 Final line search alpha, max atom move = 1 2.0583e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3245 | 1.3245 | 1.3245 | 0.0 | 85.99 Neigh | 0.037087 | 0.037087 | 0.037087 | 0.0 | 2.41 Comm | 0.041097 | 0.041097 | 0.041097 | 0.0 | 2.67 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.07 Other | | 0.1362 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204460 -515.26502 -515.26502 -558.94473 -31.133247 -6.7321142 -1638.9688 -515.26502 0 204500 -515.27334 -515.27334 -10.211907 2.3630269 -0.44136303 -32.557385 -515.27334 0 204600 -515.27372 -515.27372 0.030429911 1.3070993 0.45405942 -1.669869 -515.27372 0 204700 -515.27372 -515.27372 1.6087755 3.0073087 1.9034181 -0.084400385 -515.27372 0 204800 -515.27372 -515.27372 -0.0036117444 -0.00026203018 -0.0075256353 -0.0030475678 -515.27372 0 204900 -515.27372 -515.27372 -0.00040480038 -0.00083447845 -0.00057187047 0.00019194778 -515.27372 0 205000 -515.27372 -515.27372 -3.052727e-07 -3.7342446e-07 -2.1352347e-07 -3.2887017e-07 -515.27372 0 205100 -515.27372 -515.27372 -3.9682833e-09 -1.0584734e-08 1.592502e-09 -2.9126179e-09 -515.27372 0 205147 -515.27372 -515.27372 5.1406574e-09 5.8217088e-09 4.6157316e-09 4.9845317e-09 -515.27372 0 Loop time of 0.99373 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.265019965 -515.273720615 -515.273720615 Force two-norm initial, final = 1.35439 7.13626e-12 Force max component initial, final = 1.29689 4.60415e-12 Final line search alpha, max atom move = 1 4.60415e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83051 | 0.83051 | 0.83051 | 0.0 | 83.58 Neigh | 0.044386 | 0.044386 | 0.044386 | 0.0 | 4.47 Comm | 0.029366 | 0.029366 | 0.029366 | 0.0 | 2.96 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.08 Other | | 0.08848 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205147 -515.39184 -515.39184 -489.44839 97.603978 41.368027 -1607.3172 -515.39184 0 205200 -515.40033 -515.40033 -79.021177 -37.218586 -150.76136 -49.083585 -515.40033 0 205300 -515.4007 -515.4007 0.59789995 3.8409294 0.63518693 -2.6824165 -515.4007 0 205400 -515.4007 -515.4007 -0.013591737 0.24134285 -3.5185759 3.2364578 -515.4007 0 205500 -515.4007 -515.4007 -0.041366877 -2.9792263 2.6514148 0.20371088 -515.4007 0 205600 -515.4007 -515.4007 -0.047561593 -0.38233208 -0.013551092 0.2531984 -515.4007 0 205700 -515.4007 -515.4007 -0.018677775 -0.026768337 -0.019686697 -0.0095782914 -515.4007 0 205800 -515.4007 -515.4007 -0.00037428847 -0.0044322535 -0.0011362603 0.0044456484 -515.4007 0 205900 -515.4007 -515.4007 -1.3494357e-05 0.00071030163 -0.00097753133 0.00022674663 -515.4007 0 206000 -515.4007 -515.4007 1.1595494e-06 1.3582608e-06 1.2041066e-06 9.1628071e-07 -515.4007 0 206100 -515.4007 -515.4007 -1.3765043e-08 -1.3061224e-08 -1.4945051e-08 -1.3288854e-08 -515.4007 0 206200 -515.4007 -515.4007 -1.0937156e-09 -1.4544157e-09 4.5205714e-10 -2.2787882e-09 -515.4007 0 206300 -515.4007 -515.4007 2.1365638e-09 4.6656382e-09 -1.1634746e-09 2.907528e-09 -515.4007 0 206330 -515.4007 -515.4007 1.7157107e-09 1.1446429e-09 1.1000499e-09 2.9024393e-09 -515.4007 0 Loop time of 2.89325 on 1 procs for 1183 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.391842042 -515.400697762 -515.400697762 Force two-norm initial, final = 1.33587 2.84296e-12 Force max component initial, final = 1.27122 2.2958e-12 Final line search alpha, max atom move = 1 2.2958e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5274 | 2.5274 | 2.5274 | 0.0 | 87.35 Neigh | 0.083128 | 0.083128 | 0.083128 | 0.0 | 2.87 Comm | 0.049181 | 0.049181 | 0.049181 | 0.0 | 1.70 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0014417 | 0.0014417 | 0.0014417 | 0.0 | 0.05 Other | | 0.2319 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206330 -515.52593 -515.52593 -382.82691 233.94492 112.90561 -1495.3313 -515.52593 0 206400 -515.53389 -515.53389 -6.807749 4.6320109 1.7265452 -26.781803 -515.53389 0 206500 -515.53408 -515.53408 8.5567475 0.11150249 17.702585 7.856155 -515.53408 0 206600 -515.53409 -515.53409 1.4835663 3.6337315 -1.0443301 1.8612975 -515.53409 0 206700 -515.53409 -515.53409 -2.268816 -2.1513989 -2.2893083 -2.3657407 -515.53409 0 206800 -515.53409 -515.53409 -0.085694389 -0.23184664 -0.087817429 0.062580905 -515.53409 0 206900 -515.53409 -515.53409 -0.043592082 -0.017459794 -0.045373181 -0.067943272 -515.53409 0 207000 -515.53409 -515.53409 -0.07645408 -0.17481209 -0.037875867 -0.016674281 -515.53409 0 207100 -515.53409 -515.53409 -0.02194172 -0.029699184 -0.016752363 -0.019373612 -515.53409 0 207200 -515.53409 -515.53409 -3.7668036e-07 2.4708289e-07 4.4165848e-07 -1.8187824e-06 -515.53409 0 207300 -515.53409 -515.53409 -1.5964194e-08 -2.9968839e-09 -1.7976404e-08 -2.6919293e-08 -515.53409 0 207304 -515.53409 -515.53409 1.4591082e-09 -9.548976e-09 7.9278661e-09 5.9984346e-09 -515.53409 0 Loop time of 2.44836 on 1 procs for 974 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.525928711 -515.534089924 -515.534089924 Force two-norm initial, final = 1.26249 1.29541e-11 Force max component initial, final = 1.18213 7.54508e-12 Final line search alpha, max atom move = 1 7.54508e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0213 | 2.0213 | 2.0213 | 0.0 | 82.56 Neigh | 0.11477 | 0.11477 | 0.11477 | 0.0 | 4.69 Comm | 0.052636 | 0.052636 | 0.052636 | 0.0 | 2.15 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.04 Other | | 0.2584 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207304 -515.65753 -515.65753 -268.67306 308.89735 200.59098 -1315.5075 -515.65753 0 207400 -515.66414 -515.66414 -9.1423095 -6.067865 -30.813171 9.4541074 -515.66414 0 207500 -515.66418 -515.66418 1.5950847 0.11865346 -0.83064263 5.4972434 -515.66418 0 207600 -515.66418 -515.66418 -0.46606074 0.28162671 -0.94380834 -0.7360006 -515.66418 0 207700 -515.66418 -515.66418 -0.50867875 -0.59632703 -0.48302952 -0.44667971 -515.66418 0 207800 -515.66418 -515.66418 0.058680286 0.064127233 0.043618752 0.068294874 -515.66418 0 207900 -515.66418 -515.66418 -0.00094847771 -0.0022443553 0.0014407339 -0.0020418117 -515.66418 0 208000 -515.66418 -515.66418 -5.8037949e-05 -0.00088146156 -0.00015923662 0.00086658433 -515.66418 0 208100 -515.66418 -515.66418 8.8266714e-07 3.5061409e-06 -3.0441088e-06 2.1859694e-06 -515.66418 0 208200 -515.66418 -515.66418 6.9332572e-08 4.411182e-08 9.9660839e-08 6.4225057e-08 -515.66418 0 208203 -515.66418 -515.66418 1.0993798e-08 1.1792946e-08 9.8034649e-09 1.1384985e-08 -515.66418 0 Loop time of 2.01454 on 1 procs for 899 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.657530749 -515.664180419 -515.664180419 Force two-norm initial, final = 1.13817 1.63875e-11 Force max component initial, final = 1.03961 9.31562e-12 Final line search alpha, max atom move = 1 9.31562e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6377 | 1.6377 | 1.6377 | 0.0 | 81.30 Neigh | 0.11029 | 0.11029 | 0.11029 | 0.0 | 5.47 Comm | 0.066292 | 0.066292 | 0.066292 | 0.0 | 3.29 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.010325 | 0.010325 | 0.010325 | 0.0 | 0.51 Other | | 0.1897 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208203 -515.77533 -515.77533 -210.73575 211.75097 268.67702 -1112.6352 -515.77533 0 208300 -515.78005 -515.78005 -17.276549 -14.500956 -11.624239 -25.704451 -515.78005 0 208400 -515.78011 -515.78011 -1.0600972 -2.1022954 -2.1126214 1.0346252 -515.78011 0 208500 -515.78011 -515.78011 2.864888 4.371584 3.0576432 1.1654366 -515.78011 0 208600 -515.78011 -515.78011 0.057430346 -0.0085356477 0.040079327 0.14074736 -515.78011 0 208700 -515.78011 -515.78011 -0.025501779 -0.037935562 -0.020214654 -0.018355122 -515.78011 0 208800 -515.78011 -515.78011 -0.00015742112 -1.0513278e-05 -0.00018322568 -0.00027852442 -515.78011 0 208900 -515.78011 -515.78011 -3.7773394e-06 -2.2649728e-06 -6.4087962e-06 -2.6582492e-06 -515.78011 0 209000 -515.78011 -515.78011 1.1013574e-08 2.6073124e-08 -2.0928219e-08 2.7895816e-08 -515.78011 0 209100 -515.78011 -515.78011 2.18853e-09 3.6914647e-09 -5.8449461e-11 2.9325748e-09 -515.78011 0 209103 -515.78011 -515.78011 1.0041927e-09 8.0542373e-10 2.3747224e-09 -1.6756786e-10 -515.78011 0 Loop time of 1.60179 on 1 procs for 900 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.775325439 -515.780110211 -515.780110211 Force two-norm initial, final = 0.96979 2.47663e-12 Force max component initial, final = 0.879075 1.87572e-12 Final line search alpha, max atom move = 1 1.87572e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3419 | 1.3419 | 1.3419 | 0.0 | 83.78 Neigh | 0.073105 | 0.073105 | 0.073105 | 0.0 | 4.56 Comm | 0.050196 | 0.050196 | 0.050196 | 0.0 | 3.13 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.07 Other | | 0.1353 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209103 -515.86796 -515.86796 -188.30519 -4.6315038 290.04773 -850.3318 -515.86796 0 209200 -515.87072 -515.87072 -6.5566374 -3.1441043 -1.5666895 -14.959118 -515.87072 0 209300 -515.87072 -515.87072 0.32615925 1.4544825 0.50322696 -0.9792317 -515.87072 0 209400 -515.87072 -515.87072 -0.32255214 0.46332755 -1.1970158 -0.23396813 -515.87072 0 209500 -515.87072 -515.87072 0.039570381 -0.19650737 0.65717217 -0.34195366 -515.87072 0 209600 -515.87072 -515.87072 -0.020704335 -0.028137778 -0.01851205 -0.015463177 -515.87072 0 209700 -515.87072 -515.87072 1.5812808e-05 0.0014282629 -0.0014525725 7.1748104e-05 -515.87072 0 209800 -515.87072 -515.87072 0.00031404475 0.00025159081 0.00045449733 0.00023604611 -515.87072 0 209900 -515.87072 -515.87072 6.0361928e-09 -7.0463068e-08 4.0796374e-08 4.7775272e-08 -515.87072 0 209945 -515.87072 -515.87072 4.0568136e-08 2.381556e-07 2.0751711e-09 -1.1852636e-07 -515.87072 0 Loop time of 1.51904 on 1 procs for 842 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.867955226 -515.870721405 -515.870721405 Force two-norm initial, final = 0.748011 2.10537e-10 Force max component initial, final = 0.671709 1.88094e-10 Final line search alpha, max atom move = 1 1.88094e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2666 | 1.2666 | 1.2666 | 0.0 | 83.38 Neigh | 0.064041 | 0.064041 | 0.064041 | 0.0 | 4.22 Comm | 0.032111 | 0.032111 | 0.032111 | 0.0 | 2.11 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.06 Other | | 0.1551 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209945 -515.92652 -515.92652 -112.51173 -150.90985 354.37552 -541.00086 -515.92652 0 210000 -515.92754 -515.92754 -41.049159 -6.5718612 -51.123381 -65.452236 -515.92754 0 210100 -515.92757 -515.92757 -1.8642325 -2.3572732 -0.98774821 -2.2476762 -515.92757 0 210200 -515.92757 -515.92757 -0.39179411 0.14830502 -1.4788115 0.15512413 -515.92757 0 210300 -515.92757 -515.92757 0.34246947 0.3654879 0.29125725 0.37066325 -515.92757 0 210400 -515.92757 -515.92757 0.016012451 0.047571821 0.01447795 -0.014012416 -515.92757 0 210471 -515.92757 -515.92757 -0.00033274986 -0.0015000389 -0.00045566855 0.00095745787 -515.92757 0 Loop time of 0.867859 on 1 procs for 526 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.926515692 -515.927568196 -515.927568196 Force two-norm initial, final = 0.543916 2.35162e-06 Force max component initial, final = 0.4273 1.18475e-06 Final line search alpha, max atom move = 1 1.18475e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69022 | 0.69022 | 0.69022 | 0.0 | 79.53 Neigh | 0.064478 | 0.064478 | 0.064478 | 0.0 | 7.43 Comm | 0.020515 | 0.020515 | 0.020515 | 0.0 | 2.36 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.07 Other | | 0.09193 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210471 -515.94803 -515.94803 -84.586897 -394.99026 351.37841 -210.14883 -515.94803 0 210500 -515.94824 -515.94824 0.041676021 0.72330511 -4.5765246 3.9782476 -515.94824 0 210600 -515.94825 -515.94825 0.17367095 -0.18217626 1.0932508 -0.3900617 -515.94825 0 210700 -515.94825 -515.94825 -0.57089501 -0.012193828 -0.71503801 -0.98545318 -515.94825 0 210800 -515.94825 -515.94825 0.0036708221 -0.0092621381 -0.034296253 0.054570858 -515.94825 0 210900 -515.94825 -515.94825 0.0031701604 0.0028804257 0.0031921056 0.00343795 -515.94825 0 211000 -515.94825 -515.94825 1.4298326e-07 3.7365329e-07 -3.7158202e-07 4.268785e-07 -515.94825 0 211100 -515.94825 -515.94825 -8.6469552e-11 -2.6372496e-09 1.0392513e-10 2.2739158e-09 -515.94825 0 211132 -515.94825 -515.94825 2.7360896e-09 6.9961919e-09 -2.1715766e-09 3.3836535e-09 -515.94825 0 Loop time of 1.03955 on 1 procs for 661 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.948026135 -515.948249804 -515.948249804 Force two-norm initial, final = 0.452754 1.11606e-11 Force max component initial, final = 0.311953 5.52609e-12 Final line search alpha, max atom move = 1 5.52609e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9118 | 0.9118 | 0.9118 | 0.0 | 87.71 Neigh | 0.017459 | 0.017459 | 0.017459 | 0.0 | 1.68 Comm | 0.024507 | 0.024507 | 0.024507 | 0.0 | 2.36 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.07 Other | | 0.08488 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211132 -515.93389 -515.93389 32.372492 -477.97623 398.83298 176.26073 -515.93389 0 211200 -515.9341 -515.9341 -1.7481109 3.8246825 -10.61541 1.5463946 -515.9341 0 211300 -515.9341 -515.9341 -0.73186753 -1.3568599 -0.60981624 -0.22892642 -515.9341 0 211400 -515.9341 -515.9341 0.091250186 0.17304405 0.20062012 -0.099913615 -515.9341 0 211500 -515.9341 -515.9341 -0.00023368038 0.00017516572 -0.0017948947 0.0009186878 -515.9341 0 211549 -515.9341 -515.9341 1.0819909e-05 0.0001055984 -7.5019572e-05 1.880899e-06 -515.9341 0 Loop time of 0.544122 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.933887271 -515.934100975 -515.934100975 Force two-norm initial, final = 0.513674 2.30353e-07 Force max component initial, final = 0.377474 8.34164e-08 Final line search alpha, max atom move = 1 8.34164e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46241 | 0.46241 | 0.46241 | 0.0 | 84.98 Neigh | 0.018909 | 0.018909 | 0.018909 | 0.0 | 3.48 Comm | 0.01553 | 0.01553 | 0.01553 | 0.0 | 2.85 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.08 Other | | 0.04674 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211549 -515.88074 -515.88074 133.7235 60.714406 -169.02734 509.48343 -515.88074 0 211600 -515.88162 -515.88162 -11.763806 -20.040259 -9.8814268 -5.3697335 -515.88162 0 211700 -515.88165 -515.88165 0.16103569 -0.49899649 0.50020139 0.48190218 -515.88165 0 211800 -515.88165 -515.88165 -0.011196457 0.0016491695 -0.098833839 0.063595297 -515.88165 0 211900 -515.88165 -515.88165 -0.028599458 -0.0013756965 -0.074192889 -0.01022979 -515.88165 0 211912 -515.88165 -515.88165 -0.0092128772 -0.075880244 0.15448513 -0.10624352 -515.88165 0 Loop time of 0.748494 on 1 procs for 363 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880739456 -515.881648996 -515.881648996 Force two-norm initial, final = 0.44871 0.000162411 Force max component initial, final = 0.402364 0.000122026 Final line search alpha, max atom move = 1 0.000122026 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62447 | 0.62447 | 0.62447 | 0.0 | 83.43 Neigh | 0.035311 | 0.035311 | 0.035311 | 0.0 | 4.72 Comm | 0.015291 | 0.015291 | 0.015291 | 0.0 | 2.04 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.06 Other | | 0.07287 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211912 -515.83125 -515.83125 70.164277 -535.09345 265.47788 480.1084 -515.83125 0 212000 -515.8322 -515.8322 -4.2111418 -4.0382128 -11.996967 3.4017548 -515.8322 0 212100 -515.8322 -515.8322 -1.286968 -4.0990577 2.5417908 -2.3036372 -515.8322 0 212200 -515.83221 -515.83221 0.98987005 1.6883617 0.80393528 0.47731321 -515.83221 0 212300 -515.83221 -515.83221 0.01721425 -0.15362656 0.071665025 0.13360428 -515.83221 0 212400 -515.83221 -515.83221 -0.017331777 -0.013283823 -0.022482705 -0.016228804 -515.83221 0 212429 -515.83221 -515.83221 0.017663193 -0.0076506578 0.036858544 0.023781692 -515.83221 0 Loop time of 0.916282 on 1 procs for 517 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.831249081 -515.832205456 -515.832205456 Force two-norm initial, final = 0.621134 4.0418e-05 Force max component initial, final = 0.422626 2.91091e-05 Final line search alpha, max atom move = 1 2.91091e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74514 | 0.74514 | 0.74514 | 0.0 | 81.32 Neigh | 0.05309 | 0.05309 | 0.05309 | 0.0 | 5.79 Comm | 0.020803 | 0.020803 | 0.020803 | 0.0 | 2.27 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.06 Other | | 0.09654 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212429 -515.76744 -515.76744 81.25605 -543.75272 196.84776 590.6731 -515.76744 0 212500 -515.76887 -515.76887 -0.43708662 -4.5932424 -2.1714306 5.4534132 -515.76887 0 212600 -515.76888 -515.76888 -0.22397057 -2.365702 -0.5485193 2.2423096 -515.76888 0 212700 -515.76888 -515.76888 -0.47517429 -0.56711693 -0.094651476 -0.76375445 -515.76888 0 212800 -515.76888 -515.76888 0.92166119 0.62969167 0.56134337 1.5739485 -515.76888 0 212900 -515.76888 -515.76888 -0.0084869049 0.030939172 -0.064961745 0.008561859 -515.76888 0 212985 -515.76888 -515.76888 -0.1044471 -0.093879032 -0.14600369 -0.073458577 -515.76888 0 Loop time of 0.778369 on 1 procs for 556 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.767441647 -515.76888334 -515.76888334 Force two-norm initial, final = 0.676299 0.000150109 Force max component initial, final = 0.466552 0.00011532 Final line search alpha, max atom move = 1 0.00011532 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65919 | 0.65919 | 0.65919 | 0.0 | 84.69 Neigh | 0.029197 | 0.029197 | 0.029197 | 0.0 | 3.75 Comm | 0.022539 | 0.022539 | 0.022539 | 0.0 | 2.90 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.09 Other | | 0.06667 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212985 -515.69958 -515.69958 144.37577 -428.84948 187.78481 674.19198 -515.69958 0 213000 -515.70113 -515.70113 52.673609 78.998413 26.063231 52.959184 -515.70113 0 213100 -515.7013 -515.7013 -4.3923492 -4.330434 -6.0688958 -2.7777179 -515.7013 0 213200 -515.7013 -515.7013 0.93862755 0.36743433 0.14583627 2.302612 -515.7013 0 213300 -515.7013 -515.7013 -0.88748438 -0.1453658 -1.0067882 -1.5102991 -515.7013 0 213400 -515.7013 -515.7013 -9.2690028e-05 0.060778383 -0.036019525 -0.025036928 -515.7013 0 213500 -515.7013 -515.7013 -1.7939779e-05 -0.00022443845 0.00012044647 5.017265e-05 -515.7013 0 213600 -515.7013 -515.7013 2.5020398e-05 2.8074232e-05 3.4187282e-05 1.2799681e-05 -515.7013 0 213700 -515.7013 -515.7013 3.184301e-09 2.7891074e-10 -1.2281558e-09 1.0502148e-08 -515.7013 0 213766 -515.7013 -515.7013 -2.7542954e-09 -2.4504269e-09 -3.9746471e-09 -1.8378123e-09 -515.7013 0 Loop time of 1.51181 on 1 procs for 781 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699583811 -515.701302283 -515.701302283 Force two-norm initial, final = 0.676579 4.47426e-12 Force max component initial, final = 0.532561 3.13981e-12 Final line search alpha, max atom move = 1 3.13981e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.306 | 1.306 | 1.306 | 0.0 | 86.39 Neigh | 0.056535 | 0.056535 | 0.056535 | 0.0 | 3.74 Comm | 0.042441 | 0.042441 | 0.042441 | 0.0 | 2.81 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.05 Other | | 0.1059 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213766 -515.63418 -515.63418 126.19338 -477.54399 181.62978 674.49434 -515.63418 0 213800 -515.6357 -515.6357 -10.569346 -1.5561147 -14.629008 -15.522916 -515.6357 0 213900 -515.63577 -515.63577 0.068226406 -0.12029385 0.18882922 0.13614385 -515.63577 0 214000 -515.63578 -515.63578 2.0653053 1.6314443 2.357747 2.2067245 -515.63578 0 214100 -515.63578 -515.63578 0.013944194 0.028611617 0.0088030815 0.0044178824 -515.63578 0 214200 -515.63578 -515.63578 -0.00015340317 -6.2862274e-05 -0.00024956201 -0.00014778524 -515.63578 0 214300 -515.63578 -515.63578 2.2526037e-08 4.2961408e-08 3.9433962e-08 -1.4817258e-08 -515.63578 0 214355 -515.63578 -515.63578 -8.8655472e-09 -5.0819841e-09 -1.0485926e-08 -1.1028732e-08 -515.63578 0 Loop time of 1.38017 on 1 procs for 589 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.634184671 -515.635775287 -515.635775287 Force two-norm initial, final = 0.693086 1.49461e-11 Force max component initial, final = 0.532863 8.71181e-12 Final line search alpha, max atom move = 1 8.71181e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1298 | 1.1298 | 1.1298 | 0.0 | 81.86 Neigh | 0.063278 | 0.063278 | 0.063278 | 0.0 | 4.58 Comm | 0.033061 | 0.033061 | 0.033061 | 0.0 | 2.40 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.05 Other | | 0.1533 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214355 -515.57489 -515.57489 141.80018 -369.10316 167.34168 627.16201 -515.57489 0 214400 -515.57609 -515.57609 -5.2527293 -1.2694955 -15.180962 0.69226914 -515.57609 0 214500 -515.57615 -515.57615 7.460766 5.870858 9.2803639 7.231076 -515.57615 0 214600 -515.57615 -515.57615 0.58020561 0.7973913 0.30675308 0.63647245 -515.57615 0 214669 -515.57615 -515.57615 -0.026492796 -0.019802798 -0.023530924 -0.036144665 -515.57615 0 Loop time of 0.804014 on 1 procs for 314 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.574887439 -515.576146965 -515.576146965 Force two-norm initial, final = 0.611375 3.75811e-05 Force max component initial, final = 0.495523 2.85553e-05 Final line search alpha, max atom move = 1 2.85553e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68336 | 0.68336 | 0.68336 | 0.0 | 84.99 Neigh | 0.05997 | 0.05997 | 0.05997 | 0.0 | 7.46 Comm | 0.012519 | 0.012519 | 0.012519 | 0.0 | 1.56 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.05 Other | | 0.04768 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214669 -515.52545 -515.52545 153.51326 -223.35787 146.19569 537.70197 -515.52545 0 214700 -515.52621 -515.52621 12.638241 23.229417 -4.1553616 18.840667 -515.52621 0 214800 -515.52628 -515.52628 2.3358135 3.4033117 4.7281107 -1.123982 -515.52628 0 214900 -515.52628 -515.52628 1.2643632 -0.5622052 2.7306379 1.624657 -515.52628 0 215000 -515.52628 -515.52628 -0.036895675 0.33326614 -0.78145953 0.33750636 -515.52628 0 215100 -515.52628 -515.52628 -0.03520673 -0.024996255 -0.066770639 -0.013853297 -515.52628 0 215200 -515.52628 -515.52628 -0.0010768525 0.0033485083 -0.00083988068 -0.0057391853 -515.52628 0 215300 -515.52628 -515.52628 0.00014907147 7.1001246e-05 0.00055877452 -0.00018256137 -515.52628 0 215381 -515.52628 -515.52628 -3.4558878e-05 -3.6927706e-05 -3.4031823e-05 -3.2717106e-05 -515.52628 0 Loop time of 1.27939 on 1 procs for 712 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.525445973 -515.526275895 -515.526275895 Force two-norm initial, final = 0.490993 1.65219e-07 Force max component initial, final = 0.42489 3.83069e-08 Final line search alpha, max atom move = 1 3.83069e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.114 | 1.114 | 1.114 | 0.0 | 87.07 Neigh | 0.039327 | 0.039327 | 0.039327 | 0.0 | 3.07 Comm | 0.025047 | 0.025047 | 0.025047 | 0.0 | 1.96 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.06 Other | | 0.1001 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215381 -515.48891 -515.48891 115.52077 -137.7303 70.813724 413.47888 -515.48891 0 215400 -515.48925 -515.48925 54.898211 102.13541 64.512856 -1.9536303 -515.48925 0 215500 -515.48931 -515.48931 1.3352015 -1.1707635 1.6761315 3.5002363 -515.48931 0 215600 -515.48931 -515.48931 0.020868194 0.0028768486 -0.3737165 0.43344423 -515.48931 0 215700 -515.48931 -515.48931 0.03950339 0.037660488 -0.059705215 0.1405549 -515.48931 0 215800 -515.48931 -515.48931 -9.0468031e-05 6.529924e-05 -0.00021813046 -0.00011857287 -515.48931 0 215900 -515.48931 -515.48931 -6.7135532e-06 -1.812684e-05 -4.766782e-06 2.7529627e-06 -515.48931 0 215977 -515.48931 -515.48931 5.0767482e-08 3.158937e-08 5.0786547e-08 6.9926529e-08 -515.48931 0 Loop time of 1.33448 on 1 procs for 596 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.488910673 -515.489306051 -515.489306051 Force two-norm initial, final = 0.358469 7.59255e-11 Force max component initial, final = 0.326768 5.52596e-11 Final line search alpha, max atom move = 1 5.52596e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1125 | 1.1125 | 1.1125 | 0.0 | 83.36 Neigh | 0.072514 | 0.072514 | 0.072514 | 0.0 | 5.43 Comm | 0.061403 | 0.061403 | 0.061403 | 0.0 | 4.60 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.05 Other | | 0.08729 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215977 -515.4673 -515.4673 115.50079 4.4484168 37.774157 304.2798 -515.4673 0 216000 -515.46741 -515.46741 -53.856384 18.689566 -84.045261 -96.213458 -515.46741 0 216100 -515.46743 -515.46743 0.010819955 -0.12089921 0.85161602 -0.69825695 -515.46743 0 216200 -515.46743 -515.46743 -0.63001108 0.14933274 -0.88910057 -1.1502654 -515.46743 0 216300 -515.46743 -515.46743 -0.051532159 -0.035468386 -0.052967544 -0.066160548 -515.46743 0 216360 -515.46743 -515.46743 0.0044816008 0.076238268 0.022328368 -0.085121833 -515.46743 0 Loop time of 0.6214 on 1 procs for 383 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.467297614 -515.46743275 -515.46743275 Force two-norm initial, final = 0.245488 9.25987e-05 Force max component initial, final = 0.24049 6.72757e-05 Final line search alpha, max atom move = 1 6.72757e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5514 | 0.5514 | 0.5514 | 0.0 | 88.74 Neigh | 0.015897 | 0.015897 | 0.015897 | 0.0 | 2.56 Comm | 0.013717 | 0.013717 | 0.013717 | 0.0 | 2.21 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.07 Other | | 0.03987 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216360 -515.46101 -515.46101 130.71275 179.14668 38.858236 174.13332 -515.46101 0 216400 -515.46104 -515.46104 17.641094 12.250264 15.221778 25.451241 -515.46104 0 216500 -515.46105 -515.46105 -0.145879 0.19434639 0.42294334 -1.0549267 -515.46105 0 216600 -515.46105 -515.46105 0.00029168697 -0.00038021343 -0.00034386704 0.0015991414 -515.46105 0 216700 -515.46105 -515.46105 0.00013698231 0.00018693213 0.0001714472 5.2567617e-05 -515.46105 0 216800 -515.46105 -515.46105 4.4615363e-09 -7.4033583e-08 1.1442043e-07 -2.7002236e-08 -515.46105 0 216900 -515.46105 -515.46105 -4.8372752e-09 -6.5369292e-09 3.4689817e-09 -1.1443878e-08 -515.46105 0 217000 -515.46105 -515.46105 -5.8914867e-09 -2.345698e-09 -8.8992968e-09 -6.4294654e-09 -515.46105 0 217003 -515.46105 -515.46105 3.4199551e-09 -1.3839217e-09 8.8593742e-09 2.7844127e-09 -515.46105 0 Loop time of 1.1655 on 1 procs for 643 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.461009799 -515.461045553 -515.461045553 Force two-norm initial, final = 0.200718 1.01812e-11 Force max component initial, final = 0.141601 7.00332e-12 Final line search alpha, max atom move = 1 7.00332e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0179 | 1.0179 | 1.0179 | 0.0 | 87.33 Neigh | 0.021182 | 0.021182 | 0.021182 | 0.0 | 1.82 Comm | 0.023675 | 0.023675 | 0.023675 | 0.0 | 2.03 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.06 Other | | 0.1019 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217003 -515.4694 -515.4694 98.673162 284.47251 -5.5488595 17.095834 -515.4694 0 217100 -515.46953 -515.46953 2.1743408 3.3166777 0.56322499 2.6431197 -515.46953 0 217200 -515.46953 -515.46953 1.6628854 1.863207 0.78758683 2.3378624 -515.46953 0 217300 -515.46953 -515.46953 3.450828 3.3474219 2.2759513 4.7291108 -515.46953 0 217400 -515.46953 -515.46953 -0.12885147 -0.0027206892 -0.23170582 -0.15212791 -515.46953 0 217500 -515.46953 -515.46953 -0.043841108 -0.0085749944 0.0055605533 -0.12850888 -515.46953 0 217600 -515.46953 -515.46953 -0.059827506 -0.082797897 -0.076532978 -0.020151644 -515.46953 0 217700 -515.46953 -515.46953 -0.11569912 -0.13884336 -0.03111803 -0.17713599 -515.46953 0 217800 -515.46953 -515.46953 -0.010404608 0.0095259681 -0.021260157 -0.019479636 -515.46953 0 217900 -515.46953 -515.46953 -0.00054789126 -0.002176413 -0.0011843512 0.0017170904 -515.46953 0 218000 -515.46953 -515.46953 -0.00017447473 -5.9582839e-05 -0.00028047633 -0.00018336501 -515.46953 0 218100 -515.46953 -515.46953 2.2791726e-05 1.5675732e-05 3.0245824e-05 2.2453621e-05 -515.46953 0 218130 -515.46953 -515.46953 -8.0528084e-08 -8.257331e-08 -6.9427139e-08 -8.9583802e-08 -515.46953 0 Loop time of 1.72698 on 1 procs for 1127 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.469398812 -515.469531964 -515.469531964 Force two-norm initial, final = 0.232534 1.31849e-10 Force max component initial, final = 0.22487 7.08182e-11 Final line search alpha, max atom move = 1 7.08182e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.521 | 1.521 | 1.521 | 0.0 | 88.07 Neigh | 0.0039256 | 0.0039256 | 0.0039256 | 0.0 | 0.23 Comm | 0.040022 | 0.040022 | 0.040022 | 0.0 | 2.32 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.08 Other | | 0.1605 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218130 -515.49233 -515.49233 -68.270554 249.04304 -112.08976 -341.76494 -515.49233 0 218200 -515.49297 -515.49297 4.3970533 -2.0570671 10.496532 4.7516945 -515.49297 0 218300 -515.49299 -515.49299 0.27852995 0.11359057 0.39812173 0.32387757 -515.49299 0 218400 -515.49299 -515.49299 -0.60277585 -1.4692788 3.0716039 -3.4106527 -515.49299 0 218500 -515.49299 -515.49299 -0.051815991 -0.024982958 -0.074098122 -0.056366893 -515.49299 0 218600 -515.49299 -515.49299 0.035681842 -0.0038662402 0.045999981 0.064911784 -515.49299 0 218700 -515.49299 -515.49299 0.20470786 0.28040383 0.16360513 0.1701146 -515.49299 0 218800 -515.49299 -515.49299 0.0021554178 0.0047440226 0.0035657409 -0.0018435101 -515.49299 0 218900 -515.49299 -515.49299 2.9329356e-05 2.079581e-05 3.3890738e-05 3.3301519e-05 -515.49299 0 219000 -515.49299 -515.49299 -9.8088987e-08 -4.7672883e-08 -1.5037962e-07 -9.6214462e-08 -515.49299 0 219008 -515.49299 -515.49299 -5.7029785e-08 -3.5971599e-08 -7.8019758e-08 -5.7097998e-08 -515.49299 0 Loop time of 1.85385 on 1 procs for 878 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.492326995 -515.492988462 -515.492988462 Force two-norm initial, final = 0.362416 1.68026e-10 Force max component initial, final = 0.270169 6.16718e-11 Final line search alpha, max atom move = 1 6.16718e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6372 | 1.6372 | 1.6372 | 0.0 | 88.31 Neigh | 0.035887 | 0.035887 | 0.035887 | 0.0 | 1.94 Comm | 0.046319 | 0.046319 | 0.046319 | 0.0 | 2.50 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.05 Other | | 0.1333 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219008 -515.52992 -515.52992 -148.65057 299.13594 -171.18582 -573.90184 -515.52992 0 219100 -515.53116 -515.53116 3.1390367 5.6457903 -19.967832 23.739151 -515.53116 0 219200 -515.53117 -515.53117 0.97543372 0.21066112 1.2254834 1.4901567 -515.53117 0 219300 -515.53117 -515.53117 0.057289381 0.16239013 -0.022109507 0.031587518 -515.53117 0 219391 -515.53117 -515.53117 -0.039713802 0.0046411012 -0.08194619 -0.041836317 -515.53117 0 Loop time of 0.472642 on 1 procs for 383 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.529917945 -515.531167847 -515.531167847 Force two-norm initial, final = 0.548983 7.7357e-05 Force max component initial, final = 0.45363 6.4765e-05 Final line search alpha, max atom move = 1 6.4765e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39168 | 0.39168 | 0.39168 | 0.0 | 82.87 Neigh | 0.029331 | 0.029331 | 0.029331 | 0.0 | 6.21 Comm | 0.013648 | 0.013648 | 0.013648 | 0.0 | 2.89 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.08 Other | | 0.03755 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219391 -515.57886 -515.57886 -150.09911 406.84576 -213.21734 -643.92576 -515.57886 0 219400 -515.58005 -515.58005 -285.45874 7.4813464 -446.76399 -417.09356 -515.58005 0 219500 -515.5805 -515.5805 -9.3515903 -16.511756 22.268439 -33.811453 -515.5805 0 219600 -515.58053 -515.58053 4.2955238 10.003946 5.382359 -2.4997334 -515.58053 0 219700 -515.58053 -515.58053 -2.1163714 -3.0933466 -0.90215654 -2.353611 -515.58053 0 219800 -515.58053 -515.58053 0.74441658 1.2593968 0.98416265 -0.010309697 -515.58053 0 219900 -515.58053 -515.58053 -0.0093252736 0.051096436 0.042410908 -0.12148317 -515.58053 0 220000 -515.58053 -515.58053 0.13594051 0.20157524 0.21979155 -0.013545258 -515.58053 0 220100 -515.58053 -515.58053 -0.031920697 -0.031742318 -0.034318786 -0.029700988 -515.58053 0 220116 -515.58053 -515.58053 -0.00050699944 -0.00055182549 -0.0001337876 -0.00083538523 -515.58053 0 Loop time of 1.02742 on 1 procs for 725 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.578862114 -515.580529899 -515.580529899 Force two-norm initial, final = 0.647874 2.55145e-06 Force max component initial, final = 0.508893 6.6027e-07 Final line search alpha, max atom move = 1 6.6027e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83409 | 0.83409 | 0.83409 | 0.0 | 81.18 Neigh | 0.073761 | 0.073761 | 0.073761 | 0.0 | 7.18 Comm | 0.042873 | 0.042873 | 0.042873 | 0.0 | 4.17 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.07 Other | | 0.07575 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 126 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220116 -515.63413 -515.63413 -184.28289 334.80958 -237.02396 -650.63429 -515.63413 0 220200 -515.63595 -515.63595 10.691144 13.687817 7.0001674 11.385447 -515.63595 0 220300 -515.63597 -515.63597 -2.6108915 -2.2354308 -1.9497607 -3.6474831 -515.63597 0 220400 -515.63597 -515.63597 0.69644518 1.1375361 0.56230147 0.389498 -515.63597 0 220500 -515.63597 -515.63597 0.79964956 2.0147423 0.83737856 -0.45317214 -515.63597 0 220600 -515.63597 -515.63597 -0.26205842 -0.25851455 -0.17502895 -0.35263177 -515.63597 0 220700 -515.63597 -515.63597 -0.090085299 -0.0240305 -0.042986772 -0.20323862 -515.63597 0 220800 -515.63597 -515.63597 -0.032901439 -0.021234922 -0.0050670136 -0.072402381 -515.63597 0 220900 -515.63597 -515.63597 0.00018611384 -7.3768981e-05 -0.001873553 0.0025056635 -515.63597 0 221000 -515.63597 -515.63597 1.5639114e-07 2.7188349e-06 -3.6664877e-06 1.4168263e-06 -515.63597 0 221047 -515.63597 -515.63597 -3.6744292e-07 -9.1436471e-08 -7.2452758e-07 -2.8636471e-07 -515.63597 0 Loop time of 1.33337 on 1 procs for 931 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.634129821 -515.635974538 -515.635974538 Force two-norm initial, final = 0.634857 6.30986e-10 Force max component initial, final = 0.514104 5.72433e-10 Final line search alpha, max atom move = 1 5.72433e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0979 | 1.0979 | 1.0979 | 0.0 | 82.34 Neigh | 0.070828 | 0.070828 | 0.070828 | 0.0 | 5.31 Comm | 0.042558 | 0.042558 | 0.042558 | 0.0 | 3.19 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.08 Other | | 0.1209 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221047 -515.68912 -515.68912 -92.136362 480.79678 -231.63025 -525.57561 -515.68912 0 221100 -515.69066 -515.69066 -6.6681369 -24.484464 -3.0907779 7.5708308 -515.69066 0 221200 -515.69076 -515.69076 5.5581618 3.8671017 -3.4796853 16.287069 -515.69076 0 221300 -515.69076 -515.69076 -1.8480308 -2.0282991 -0.56789448 -2.9478987 -515.69076 0 221400 -515.69076 -515.69076 2.9439472 2.0550588 7.924553 -1.1477701 -515.69076 0 221500 -515.69076 -515.69076 -0.1098916 -0.099797468 0.10580091 -0.33567825 -515.69076 0 221600 -515.69076 -515.69076 0.22186546 0.010908338 0.079992365 0.57469568 -515.69076 0 221624 -515.69076 -515.69076 -0.0072086608 -0.0099574512 -0.072462089 0.060793557 -515.69076 0 Loop time of 0.777667 on 1 procs for 577 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.689117356 -515.690762145 -515.690762145 Force two-norm initial, final = 0.615306 8.58183e-05 Force max component initial, final = 0.415211 5.72432e-05 Final line search alpha, max atom move = 1 5.72432e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65022 | 0.65022 | 0.65022 | 0.0 | 83.61 Neigh | 0.047655 | 0.047655 | 0.047655 | 0.0 | 6.13 Comm | 0.021722 | 0.021722 | 0.021722 | 0.0 | 2.79 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.08 Other | | 0.05731 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221624 -515.73624 -515.73624 -66.005619 506.27193 -254.55664 -449.73215 -515.73624 0 221700 -515.73735 -515.73735 -28.533408 -60.528589 13.668735 -38.740369 -515.73735 0 221800 -515.73741 -515.73741 1.5025975 -1.1219817 5.3481507 0.28162344 -515.73741 0 221900 -515.73741 -515.73741 -2.3036357 -3.0550298 -1.249678 -2.6061993 -515.73741 0 222000 -515.73741 -515.73741 -0.04151994 -0.037726923 -0.15140209 0.06456919 -515.73741 0 222100 -515.73741 -515.73741 -0.081980085 -0.021931547 -0.14346171 -0.080546997 -515.73741 0 222200 -515.73741 -515.73741 -0.091627639 -0.10890973 0.014253205 -0.18022639 -515.73741 0 222300 -515.73741 -515.73741 -0.015732102 -0.0068631239 -0.024475564 -0.015857618 -515.73741 0 222400 -515.73741 -515.73741 0.0037485969 0.02452089 -0.0061753069 -0.0070997926 -515.73741 0 222500 -515.73741 -515.73741 -1.930119e-06 -2.3640484e-05 4.4660751e-06 1.3384052e-05 -515.73741 0 222600 -515.73741 -515.73741 7.344112e-07 -6.7058832e-07 1.3177277e-07 2.7420491e-06 -515.73741 0 222627 -515.73741 -515.73741 1.0346934e-09 -4.7942905e-07 1.8742744e-07 2.9510568e-07 -515.73741 0 Loop time of 1.42405 on 1 procs for 1003 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.736240116 -515.737408945 -515.737408945 Force two-norm initial, final = 0.587658 5.40007e-10 Force max component initial, final = 0.399899 3.78547e-10 Final line search alpha, max atom move = 1 3.78547e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2423 | 1.2423 | 1.2423 | 0.0 | 87.24 Neigh | 0.045588 | 0.045588 | 0.045588 | 0.0 | 3.20 Comm | 0.034887 | 0.034887 | 0.034887 | 0.0 | 2.45 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.07 Other | | 0.09998 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222627 -515.7663 -515.7663 -66.634439 402.26014 -303.52739 -298.63606 -515.7663 0 222700 -515.76678 -515.76678 2.5451969 -10.244436 -7.2072852 25.087312 -515.76678 0 222800 -515.7668 -515.7668 0.21918914 -0.91787751 -0.8116111 2.387056 -515.7668 0 222900 -515.7668 -515.7668 -0.12007108 -0.20519637 0.17246483 -0.32748172 -515.7668 0 223000 -515.7668 -515.7668 0.10165378 0.11202418 0.10547567 0.087461489 -515.7668 0 223100 -515.7668 -515.7668 0.0052064246 0.014200636 -0.032214327 0.033632966 -515.7668 0 223200 -515.7668 -515.7668 0.0061573043 0.0082815315 0.0043060037 0.0058843777 -515.7668 0 223300 -515.7668 -515.7668 8.1753311e-05 0.00068040182 -5.6297087e-05 -0.0003788448 -515.7668 0 223400 -515.7668 -515.7668 -1.2338454e-05 -1.564066e-05 -9.1952301e-06 -1.2179472e-05 -515.7668 0 223500 -515.7668 -515.7668 5.4078071e-09 1.1208105e-08 4.8596151e-09 1.5570108e-10 -515.7668 0 223534 -515.7668 -515.7668 1.8919603e-08 4.8431648e-08 2.8901807e-08 -2.0574647e-08 -515.7668 0 Loop time of 1.54538 on 1 procs for 907 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.766301635 -515.766796958 -515.766796958 Force two-norm initial, final = 0.47063 4.8623e-11 Force max component initial, final = 0.317697 3.82386e-11 Final line search alpha, max atom move = 1 3.82386e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3203 | 1.3203 | 1.3203 | 0.0 | 85.43 Neigh | 0.048773 | 0.048773 | 0.048773 | 0.0 | 3.16 Comm | 0.032246 | 0.032246 | 0.032246 | 0.0 | 2.09 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.06 Other | | 0.1429 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 56 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223534 -515.76942 -515.76942 -31.770921 244.99311 -353.6859 13.380031 -515.76942 0 223600 -515.76948 -515.76948 1.2896618 5.0284198 -1.6864407 0.52700628 -515.76948 0 223700 -515.76948 -515.76948 0.48194506 0.45990189 0.39836831 0.58756498 -515.76948 0 223800 -515.76948 -515.76948 -0.0093333922 -0.44623092 0.020353463 0.39787728 -515.76948 0 223900 -515.76948 -515.76948 -0.0006925727 0.0065181836 0.0078846973 -0.016480599 -515.76948 0 223912 -515.76948 -515.76948 0.067978363 0.049013454 0.052474705 0.10244693 -515.76948 0 Loop time of 0.779753 on 1 procs for 378 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.769421061 -515.769482655 -515.769482655 Force two-norm initial, final = 0.34068 0.000104642 Force max component initial, final = 0.27931 8.09011e-05 Final line search alpha, max atom move = 1 8.09011e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72618 | 0.72618 | 0.72618 | 0.0 | 93.13 Neigh | 0.00192 | 0.00192 | 0.00192 | 0.0 | 0.25 Comm | 0.012471 | 0.012471 | 0.012471 | 0.0 | 1.60 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.05 Other | | 0.03868 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223912 -515.73964 -515.73964 50.076739 99.074621 -345.51716 396.67276 -515.73964 0 224000 -515.74026 -515.74026 6.6437893 13.128994 3.2279491 3.5744247 -515.74026 0 224100 -515.74027 -515.74027 2.1839883 12.152817 4.0579647 -9.6588163 -515.74027 0 224200 -515.74028 -515.74028 0.88899614 -0.13271194 0.24970738 2.549993 -515.74028 0 224300 -515.74028 -515.74028 -0.25303474 -0.22591788 -0.40430463 -0.1288817 -515.74028 0 224400 -515.74028 -515.74028 -0.00017602848 -0.00033464429 0.00053402262 -0.00072746377 -515.74028 0 224500 -515.74028 -515.74028 -1.402653e-05 -4.9588795e-06 8.4905256e-05 -0.00012202597 -515.74028 0 224600 -515.74028 -515.74028 -2.0113497e-07 -1.5275013e-06 2.1177588e-06 -1.1936625e-06 -515.74028 0 224637 -515.74028 -515.74028 2.0839994e-07 2.4241468e-07 2.6370213e-07 1.1908303e-07 -515.74028 0 Loop time of 1.01154 on 1 procs for 725 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.739640851 -515.740276434 -515.740276434 Force two-norm initial, final = 0.435195 3.1051e-10 Force max component initial, final = 0.313251 2.08294e-10 Final line search alpha, max atom move = 1 2.08294e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88404 | 0.88404 | 0.88404 | 0.0 | 87.40 Neigh | 0.028022 | 0.028022 | 0.028022 | 0.0 | 2.77 Comm | 0.025322 | 0.025322 | 0.025322 | 0.0 | 2.50 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.07 Other | | 0.07323 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224637 -515.67768 -515.67768 195.15009 88.924734 -257.57182 754.09736 -515.67768 0 224700 -515.67994 -515.67994 7.7206386 4.1094842 20.856657 -1.8042252 -515.67994 0 224800 -515.67997 -515.67997 -0.83567306 1.9760967 -0.46915354 -4.0139624 -515.67997 0 224900 -515.67997 -515.67997 -0.44018245 -0.13878605 -0.42576315 -0.75599814 -515.67997 0 225000 -515.67997 -515.67997 -0.033420927 -0.008700757 -0.12089749 0.029335467 -515.67997 0 225080 -515.67997 -515.67997 0.023387676 0.03312873 -0.01952392 0.056558216 -515.67997 0 Loop time of 0.552595 on 1 procs for 443 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67767963 -515.679973487 -515.679973487 Force two-norm initial, final = 0.666644 5.79762e-05 Force max component initial, final = 0.595559 4.46623e-05 Final line search alpha, max atom move = 1 4.46623e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45398 | 0.45398 | 0.45398 | 0.0 | 82.15 Neigh | 0.03771 | 0.03771 | 0.03771 | 0.0 | 6.82 Comm | 0.016623 | 0.016623 | 0.016623 | 0.0 | 3.01 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.09 Other | | 0.04367 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225080 -515.59013 -515.59013 279.91312 -39.491161 -207.39304 1086.6235 -515.59013 0 225100 -515.59408 -515.59408 -16.122744 -23.603319 -59.196794 34.431881 -515.59408 0 225200 -515.59471 -515.59471 4.4391012 2.3873415 6.1114116 4.8185506 -515.59471 0 225300 -515.59472 -515.59472 1.9091265 2.2717988 5.6504561 -2.1948753 -515.59472 0 225400 -515.59472 -515.59472 0.31027467 0.54429363 -0.33444645 0.72097683 -515.59472 0 225500 -515.59472 -515.59472 -0.11110718 -0.12874912 -0.088221518 -0.11635089 -515.59472 0 225600 -515.59472 -515.59472 -0.010622963 -0.016156888 -0.0080151244 -0.0076968778 -515.59472 0 225617 -515.59472 -515.59472 0.041659339 0.072687778 0.027486974 0.024803264 -515.59472 0 Loop time of 0.937449 on 1 procs for 537 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.59013327 -515.594716121 -515.594716121 Force two-norm initial, final = 0.92467 6.47618e-05 Force max component initial, final = 0.858352 5.74407e-05 Final line search alpha, max atom move = 1 5.74407e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79639 | 0.79639 | 0.79639 | 0.0 | 84.95 Neigh | 0.039742 | 0.039742 | 0.039742 | 0.0 | 4.24 Comm | 0.02001 | 0.02001 | 0.02001 | 0.0 | 2.13 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.06 Other | | 0.08064 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225617 -515.48849 -515.48849 371.96816 -103.64957 -117.81564 1337.3697 -515.48849 0 225700 -515.49524 -515.49524 8.7246857 -50.76282 45.608595 31.328282 -515.49524 0 225800 -515.4953 -515.4953 -9.7433826 -4.1735146 -8.3703096 -16.686324 -515.4953 0 225900 -515.49531 -515.49531 -1.5123157 -1.8159988 -0.55785669 -2.1630915 -515.49531 0 226000 -515.49531 -515.49531 0.076840771 -0.39228056 0.55112382 0.07167906 -515.49531 0 226100 -515.49531 -515.49531 0.008771885 -0.026043258 -0.018929567 0.07128848 -515.49531 0 226175 -515.49531 -515.49531 -0.024586823 -0.010715588 -0.031504626 -0.031540254 -515.49531 0 Loop time of 0.729452 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.488492611 -515.495307957 -515.495307957 Force two-norm initial, final = 1.12672 4.19803e-05 Force max component initial, final = 1.05674 2.49178e-05 Final line search alpha, max atom move = 1 2.49178e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58154 | 0.58154 | 0.58154 | 0.0 | 79.72 Neigh | 0.068464 | 0.068464 | 0.068464 | 0.0 | 9.39 Comm | 0.022719 | 0.022719 | 0.022719 | 0.0 | 3.11 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.08 Other | | 0.05607 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226175 -515.38237 -515.38237 355.36991 -188.7077 -137.9802 1392.7976 -515.38237 0 226200 -515.38941 -515.38941 -47.21381 -14.171837 -25.476251 -101.99334 -515.38941 0 226300 -515.38992 -515.38992 -14.019151 -19.07084 -1.9948372 -20.991776 -515.38992 0 226400 -515.38993 -515.38993 -0.97758843 -1.1641626 -2.5474621 0.77885947 -515.38993 0 226500 -515.38993 -515.38993 0.17826174 0.13702218 -0.070656999 0.46842003 -515.38993 0 226600 -515.38993 -515.38993 -0.0069549191 -0.0044273864 -0.004203234 -0.012234137 -515.38993 0 226700 -515.38993 -515.38993 -8.4650015e-05 -0.00014926679 -8.0752146e-05 -2.3931107e-05 -515.38993 0 226704 -515.38993 -515.38993 0.00042880436 0.00051029071 0.00026086606 0.00051525633 -515.38993 0 Loop time of 0.766118 on 1 procs for 529 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.38237309 -515.389926682 -515.389926682 Force two-norm initial, final = 1.18688 6.12136e-07 Force max component initial, final = 1.10095 4.07223e-07 Final line search alpha, max atom move = 1 4.07223e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61705 | 0.61705 | 0.61705 | 0.0 | 80.54 Neigh | 0.04761 | 0.04761 | 0.04761 | 0.0 | 6.21 Comm | 0.050709 | 0.050709 | 0.050709 | 0.0 | 6.62 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.07 Other | | 0.05005 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226704 -515.27623 -515.27623 372.51176 -235.36858 -111.65622 1464.5601 -515.27623 0 226800 -515.28381 -515.28381 -0.40724923 -5.2714199 -4.0848767 8.1345489 -515.28381 0 226900 -515.28386 -515.28386 -1.0084552 -0.59308363 -2.2516933 -0.18058857 -515.28386 0 227000 -515.28386 -515.28386 -0.060426433 -0.43765822 1.2142315 -0.9578526 -515.28386 0 227100 -515.28386 -515.28386 0.016392155 0.069080117 -0.068402477 0.048498823 -515.28386 0 227144 -515.28386 -515.28386 0.081230065 0.32585978 -0.15103819 0.068868603 -515.28386 0 Loop time of 0.786085 on 1 procs for 440 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.276230014 -515.283862461 -515.283862461 Force two-norm initial, final = 1.2476 0.0002959 Force max component initial, final = 1.15806 0.000257787 Final line search alpha, max atom move = 1 0.000257787 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64618 | 0.64618 | 0.64618 | 0.0 | 82.20 Neigh | 0.076181 | 0.076181 | 0.076181 | 0.0 | 9.69 Comm | 0.018492 | 0.018492 | 0.018492 | 0.0 | 2.35 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.06 Other | | 0.04469 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227144 -515.17674 -515.17674 466.04708 -122.14351 -18.629496 1538.9143 -515.17674 0 227200 -515.18433 -515.18433 100.85261 198.52701 -256.2008 360.23161 -515.18433 0 227300 -515.18464 -515.18464 -0.76314922 -0.48387328 5.0330816 -6.8386559 -515.18464 0 227400 -515.18464 -515.18464 -0.39953592 -0.60190945 -0.1018845 -0.49481379 -515.18464 0 227500 -515.18464 -515.18464 0.0011804543 0.0019180634 -0.00046395917 0.0020872586 -515.18464 0 227585 -515.18464 -515.18464 0.00040125103 0.00039931746 0.00045767378 0.00034676186 -515.18464 0 Loop time of 0.863347 on 1 procs for 441 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.176743406 -515.184640234 -515.184640234 Force two-norm initial, final = 1.28951 5.54337e-07 Force max component initial, final = 1.21724 3.62143e-07 Final line search alpha, max atom move = 1 3.62143e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75541 | 0.75541 | 0.75541 | 0.0 | 87.50 Neigh | 0.039126 | 0.039126 | 0.039126 | 0.0 | 4.53 Comm | 0.024294 | 0.024294 | 0.024294 | 0.0 | 2.81 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.05 Other | | 0.04396 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227585 -515.09012 -515.09012 431.72348 -194.39171 23.087824 1466.4743 -515.09012 0 227600 -515.09608 -515.09608 -47.025328 -99.163214 -127.27122 85.358454 -515.09608 0 227700 -515.09708 -515.09708 3.3798107 5.6255508 -8.9458387 13.45972 -515.09708 0 227800 -515.0971 -515.0971 -0.64829448 -1.4462931 2.4125122 -2.9111026 -515.0971 0 227900 -515.0971 -515.0971 0.42740515 2.6262377 1.0403511 -2.3843734 -515.0971 0 228000 -515.0971 -515.0971 0.21864534 0.089314648 0.82662907 -0.26000769 -515.0971 0 228100 -515.0971 -515.0971 0.0025479445 -0.048118222 -0.0074313098 0.063193366 -515.0971 0 228200 -515.0971 -515.0971 0.012939949 -0.011133358 0.020297471 0.029655736 -515.0971 0 228295 -515.0971 -515.0971 -0.003302811 0.021321882 -0.025237792 -0.005992523 -515.0971 0 Loop time of 1.64236 on 1 procs for 710 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.090124242 -515.097099734 -515.097099734 Force two-norm initial, final = 1.23155 2.6681e-05 Force max component initial, final = 1.16042 1.99776e-05 Final line search alpha, max atom move = 1 1.99776e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3844 | 1.3844 | 1.3844 | 0.0 | 84.30 Neigh | 0.078545 | 0.078545 | 0.078545 | 0.0 | 4.78 Comm | 0.063327 | 0.063327 | 0.063327 | 0.0 | 3.86 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.05 Other | | 0.1151 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228295 -515.01717 -515.01717 339.60526 -288.77149 -16.961688 1324.5489 -515.01717 0 228300 -515.02089 -515.02089 -368.96251 -241.4415 -330.19283 -535.25318 -515.02089 0 228400 -515.02244 -515.02244 -1.811653 -12.594449 -1.3091271 8.468617 -515.02244 0 228500 -515.02245 -515.02245 2.3121891 2.866031 2.0822425 1.9882937 -515.02245 0 228600 -515.02245 -515.02245 0.092088267 0.2268489 -0.32704103 0.37645692 -515.02245 0 228700 -515.02245 -515.02245 0.0066227914 -0.066068388 0.012095453 0.073841309 -515.02245 0 228800 -515.02245 -515.02245 0.0011364372 0.0011589043 0.0008740942 0.001376313 -515.02245 0 228900 -515.02245 -515.02245 2.0510547e-05 -8.1232117e-05 0.00015048824 -7.7244762e-06 -515.02245 0 229000 -515.02245 -515.02245 -1.1075968e-07 -8.4599435e-08 -1.41441e-07 -1.0623859e-07 -515.02245 0 229100 -515.02245 -515.02245 -1.8508174e-08 -8.6840168e-08 1.4297353e-07 -1.1165788e-07 -515.02245 0 229131 -515.02245 -515.02245 6.4767212e-09 8.7620866e-09 1.2660748e-08 -1.9926712e-09 -515.02245 0 Loop time of 1.21803 on 1 procs for 836 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.017166764 -515.022451868 -515.022451868 Force two-norm initial, final = 1.12376 1.97934e-11 Force max component initial, final = 1.04853 1.00251e-11 Final line search alpha, max atom move = 1 1.00251e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0591 | 1.0591 | 1.0591 | 0.0 | 86.95 Neigh | 0.035584 | 0.035584 | 0.035584 | 0.0 | 2.92 Comm | 0.03114 | 0.03114 | 0.03114 | 0.0 | 2.56 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.08 Other | | 0.0911 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229131 -514.95594 -514.95594 254.7373 -281.75565 -53.525355 1099.4929 -514.95594 0 229200 -514.95949 -514.95949 29.177358 111.85963 -38.303225 13.975665 -514.95949 0 229300 -514.95954 -514.95954 -0.53794826 -5.6864815 1.9349191 2.1377177 -514.95954 0 229400 -514.95954 -514.95954 -0.11906305 -0.17874503 -0.12592553 -0.052518605 -514.95954 0 229500 -514.95954 -514.95954 -0.00012385607 -0.0032402794 -0.0015175028 0.004386214 -514.95954 0 229600 -514.95954 -514.95954 -1.7872889e-05 -2.3772631e-05 -9.1195076e-06 -2.0726529e-05 -514.95954 0 229700 -514.95954 -514.95954 -2.7641527e-09 -2.1066553e-09 7.3260187e-10 -6.9184046e-09 -514.95954 0 229740 -514.95954 -514.95954 1.2528097e-08 1.321076e-08 7.0063092e-09 1.7367223e-08 -514.95954 0 Loop time of 1.63001 on 1 procs for 609 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.95594493 -514.959540017 -514.959540017 Force two-norm initial, final = 0.942434 2.0333e-11 Force max component initial, final = 0.87063 1.37509e-11 Final line search alpha, max atom move = 1 1.37509e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4425 | 1.4425 | 1.4425 | 0.0 | 88.50 Neigh | 0.062708 | 0.062708 | 0.062708 | 0.0 | 3.85 Comm | 0.026141 | 0.026141 | 0.026141 | 0.0 | 1.60 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.05 Other | | 0.09781 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229740 -514.90679 -514.90679 180.17387 -231.6556 -71.644251 843.82147 -514.90679 0 229800 -514.90901 -514.90901 -9.2620758 -20.444112 9.1632025 -16.505317 -514.90901 0 229900 -514.90904 -514.90904 -2.2904244 -2.8727039 -2.8477711 -1.1507982 -514.90904 0 230000 -514.90904 -514.90904 -2.2604729 -2.4299419 -1.8639007 -2.4875762 -514.90904 0 230100 -514.90904 -514.90904 0.55021322 -1.6373134 2.3082501 0.97970291 -514.90904 0 230200 -514.90904 -514.90904 0.0042064553 -0.011440923 -0.0019222242 0.025982513 -514.90904 0 230300 -514.90904 -514.90904 -0.0033665893 0.016288039 -0.0099904583 -0.016397349 -514.90904 0 230400 -514.90904 -514.90904 4.794739e-05 4.859711e-05 5.1628647e-05 4.3616414e-05 -514.90904 0 230500 -514.90904 -514.90904 5.8106307e-08 -1.056315e-06 -8.1864581e-07 2.0492797e-06 -514.90904 0 230600 -514.90904 -514.90904 -4.6750522e-10 -3.4376467e-09 4.4158734e-10 1.5935437e-09 -514.90904 0 230700 -514.90904 -514.90904 1.7415396e-09 4.0255787e-09 3.0519641e-09 -1.8529241e-09 -514.90904 0 230709 -514.90904 -514.90904 -4.8183981e-09 -8.0153125e-09 -3.2546908e-09 -3.185191e-09 -514.90904 0 Loop time of 1.71708 on 1 procs for 969 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.90678941 -514.909042349 -514.909042349 Force two-norm initial, final = 0.731137 7.69708e-12 Force max component initial, final = 0.668318 6.3497e-12 Final line search alpha, max atom move = 1 6.3497e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4594 | 1.4594 | 1.4594 | 0.0 | 84.99 Neigh | 0.074479 | 0.074479 | 0.074479 | 0.0 | 4.34 Comm | 0.047694 | 0.047694 | 0.047694 | 0.0 | 2.78 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.06 Other | | 0.1342 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961 ave 4961 max 4961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24965 ave 24965 max 24965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24965 Ave neighs/atom = 215.216 Neighbor list builds = 49 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230709 -514.86957 -514.86957 113.66417 -184.88481 -83.91411 609.79143 -514.86957 0 230800 -514.8708 -514.8708 -1.0056201 4.2488054 1.7009854 -8.9666511 -514.8708 0 230900 -514.87081 -514.87081 1.2087881 -0.7294945 4.6008834 -0.24502456 -514.87081 0 231000 -514.87081 -514.87081 -0.11007881 -0.16040767 -0.12097135 -0.048857421 -514.87081 0 231100 -514.87081 -514.87081 -0.012598865 -0.0058937783 -0.016208337 -0.015694478 -514.87081 0 231200 -514.87081 -514.87081 -1.3444083e-06 5.6847795e-07 -3.5196786e-06 -1.0820243e-06 -514.87081 0 231276 -514.87081 -514.87081 2.1744631e-09 8.2898901e-09 -3.7545755e-10 -1.3910431e-09 -514.87081 0 Loop time of 0.958354 on 1 procs for 567 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.869573349 -514.870806994 -514.870806994 Force two-norm initial, final = 0.536558 1.84905e-11 Force max component initial, final = 0.483037 6.56775e-12 Final line search alpha, max atom move = 1 6.56775e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80285 | 0.80285 | 0.80285 | 0.0 | 83.77 Neigh | 0.025132 | 0.025132 | 0.025132 | 0.0 | 2.62 Comm | 0.02179 | 0.02179 | 0.02179 | 0.0 | 2.27 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.07 Other | | 0.1078 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231276 -514.84424 -514.84424 83.928969 -105.43253 -65.449468 422.66891 -514.84424 0 231300 -514.84478 -514.84478 -2.6197492 -60.902769 56.605065 -3.5615432 -514.84478 0 231400 -514.84482 -514.84482 0.78296115 0.23762093 0.2051038 1.9061587 -514.84482 0 231500 -514.84482 -514.84482 -0.82808319 0.089567908 -0.50476326 -2.0690542 -514.84482 0 231600 -514.84482 -514.84482 0.82136742 0.89187607 0.39044982 1.1817764 -514.84482 0 231700 -514.84482 -514.84482 0.030255688 0.89991555 -0.1794542 -0.62969429 -514.84482 0 231800 -514.84482 -514.84482 0.0029927991 0.0056702553 0.0040017381 -0.00069359625 -514.84482 0 231867 -514.84482 -514.84482 0.0047448085 0.0029747064 -0.0020671252 0.013326844 -514.84482 0 Loop time of 1.29528 on 1 procs for 591 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.844239503 -514.844822753 -514.844822753 Force two-norm initial, final = 0.367549 1.10625e-05 Force max component initial, final = 0.334844 1.05572e-05 Final line search alpha, max atom move = 1 1.05572e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1197 | 1.1197 | 1.1197 | 0.0 | 86.45 Neigh | 0.022171 | 0.022171 | 0.022171 | 0.0 | 1.71 Comm | 0.021502 | 0.021502 | 0.021502 | 0.0 | 1.66 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.05 Other | | 0.1311 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231867 -514.83136 -514.83136 42.492825 -32.216465 -54.85434 214.54928 -514.83136 0 231900 -514.83151 -514.83151 0.025766278 -3.0594365 4.5940946 -1.4573593 -514.83151 0 232000 -514.83152 -514.83152 0.20215095 0.65587424 0.28696878 -0.33639017 -514.83152 0 232100 -514.83152 -514.83152 0.00077322896 -0.038434222 0.021962242 0.018791667 -514.83152 0 232200 -514.83152 -514.83152 0.0043425813 0.0080339358 0.0010646478 0.0039291603 -514.83152 0 232300 -514.83152 -514.83152 2.0549729e-06 2.9718719e-06 1.0583358e-06 2.1347111e-06 -514.83152 0 232400 -514.83152 -514.83152 1.8100069e-08 -2.4442011e-08 -3.2128128e-08 1.1087035e-07 -514.83152 0 232484 -514.83152 -514.83152 4.1691262e-10 -5.0670526e-10 8.7762819e-09 -7.0188388e-09 -514.83152 0 Loop time of 1.33988 on 1 procs for 617 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.831358427 -514.831517833 -514.831517833 Force two-norm initial, final = 0.18725 1.00156e-11 Force max component initial, final = 0.169981 6.95359e-12 Final line search alpha, max atom move = 1 6.95359e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1138 | 1.1138 | 1.1138 | 0.0 | 83.13 Neigh | 0.03044 | 0.03044 | 0.03044 | 0.0 | 2.27 Comm | 0.021474 | 0.021474 | 0.021474 | 0.0 | 1.60 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.05 Other | | 0.1733 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232484 -514.831 -514.831 -0.15733343 39.730813 -45.46884 5.2660264 -514.831 0 232500 -514.83101 -514.83101 2.1664815 6.0790721 -1.3483006 1.768673 -514.83101 0 232600 -514.83101 -514.83101 0.95760454 0.848837 2.4329987 -0.40902209 -514.83101 0 232700 -514.83101 -514.83101 -0.061009475 0.6079384 -0.3524587 -0.43850812 -514.83101 0 232800 -514.83101 -514.83101 -0.26786456 -0.24364933 -0.16860354 -0.3913408 -514.83101 0 232900 -514.83101 -514.83101 -0.097543629 0.01140468 -0.3340572 0.030021634 -514.83101 0 233000 -514.83101 -514.83101 -0.0023452252 -0.0025613539 -0.0040328202 -0.00044150156 -514.83101 0 233100 -514.83101 -514.83101 -2.1431037e-05 -3.1152169e-05 -2.9705419e-05 -3.4355216e-06 -514.83101 0 233200 -514.83101 -514.83101 1.7541213e-07 -1.8417896e-08 3.5875921e-07 1.8589508e-07 -514.83101 0 233300 -514.83101 -514.83101 -3.4474492e-09 -1.4675577e-08 4.2739159e-08 -3.8405929e-08 -514.83101 0 233353 -514.83101 -514.83101 -1.0551122e-08 9.0350688e-09 -3.5295069e-09 -3.7158927e-08 -514.83101 0 Loop time of 1.33496 on 1 procs for 869 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.830995978 -514.831006466 -514.831006466 Force two-norm initial, final = 0.0504019 3.08331e-11 Force max component initial, final = 0.0360251 2.94411e-11 Final line search alpha, max atom move = 1 2.94411e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1607 | 1.1607 | 1.1607 | 0.0 | 86.94 Neigh | 0.0028992 | 0.0028992 | 0.0028992 | 0.0 | 0.22 Comm | 0.066806 | 0.066806 | 0.066806 | 0.0 | 5.00 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.07 Other | | 0.1035 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233353 -514.84314 -514.84314 -41.583208 111.24015 -36.161397 -199.82838 -514.84314 0 233400 -514.84328 -514.84328 1.8136266 3.1031134 7.9311641 -5.5933976 -514.84328 0 233500 -514.84328 -514.84328 1.8841722 3.673929 -0.97862502 2.9572126 -514.84328 0 233600 -514.84328 -514.84328 -0.15575212 -0.64122388 0.025450011 0.1485175 -514.84328 0 233700 -514.84328 -514.84328 -0.07157745 -0.22156998 0.052382019 -0.045544392 -514.84328 0 233800 -514.84328 -514.84328 -0.00076723136 -0.0021641191 0.0022291481 -0.0023667231 -514.84328 0 233900 -514.84328 -514.84328 0.00018172905 0.00020442273 0.00019184668 0.00014891775 -514.84328 0 234000 -514.84328 -514.84328 -1.3890458e-06 -1.536724e-05 5.4129567e-06 5.7871464e-06 -514.84328 0 234100 -514.84328 -514.84328 2.6874817e-06 1.1889411e-07 4.8584323e-06 3.0851188e-06 -514.84328 0 234145 -514.84328 -514.84328 -8.4461178e-08 -9.3714269e-08 -1.1897493e-07 -4.0694332e-08 -514.84328 0 Loop time of 1.52817 on 1 procs for 792 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.843144385 -514.843283231 -514.843283231 Force two-norm initial, final = 0.191441 1.25395e-10 Force max component initial, final = 0.158324 9.42631e-11 Final line search alpha, max atom move = 1 9.42631e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3085 | 1.3085 | 1.3085 | 0.0 | 85.63 Neigh | 0.019025 | 0.019025 | 0.019025 | 0.0 | 1.24 Comm | 0.039284 | 0.039284 | 0.039284 | 0.0 | 2.57 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.06 Other | | 0.1602 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234145 -514.86769 -514.86769 -79.992087 182.87641 -26.199798 -396.65287 -514.86769 0 234200 -514.86821 -514.86821 -6.4471139 -14.824424 -1.6322356 -2.8846817 -514.86821 0 234300 -514.86822 -514.86822 -0.35357947 -0.44527139 -0.031386582 -0.58408043 -514.86822 0 234400 -514.86822 -514.86822 0.26493787 -0.0080395721 0.48173932 0.32111386 -514.86822 0 234453 -514.86822 -514.86822 0.0028056135 -0.066308935 0.0129469 0.061778875 -514.86822 0 Loop time of 0.765976 on 1 procs for 308 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.867692502 -514.868224742 -514.868224742 Force two-norm initial, final = 0.362807 7.5302e-05 Force max component initial, final = 0.314257 5.25272e-05 Final line search alpha, max atom move = 1 5.25272e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69031 | 0.69031 | 0.69031 | 0.0 | 90.12 Neigh | 0.031258 | 0.031258 | 0.031258 | 0.0 | 4.08 Comm | 0.011517 | 0.011517 | 0.011517 | 0.0 | 1.50 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.04 Other | | 0.03247 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234453 -514.90438 -514.90438 -112.90083 256.01636 -14.753028 -579.96583 -514.90438 0 234500 -514.90551 -514.90551 1.1347209 10.388698 -1.1083129 -5.8762227 -514.90551 0 234600 -514.90554 -514.90554 1.7044954 -2.7114919 2.0110567 5.8139215 -514.90554 0 234700 -514.90554 -514.90554 0.01143998 -0.7964724 0.63649102 0.19430132 -514.90554 0 234800 -514.90554 -514.90554 -0.15167681 -0.47310193 -0.08064968 0.098721177 -514.90554 0 234900 -514.90554 -514.90554 0.017720781 0.084502958 -0.012418443 -0.018922173 -514.90554 0 235000 -514.90554 -514.90554 -0.0014177093 -0.00011564456 -0.0034273787 -0.00071010475 -514.90554 0 235100 -514.90554 -514.90554 -0.00056514865 -0.0004147105 -0.0010354559 -0.00024527957 -514.90554 0 235200 -514.90554 -514.90554 -6.6482705e-07 -1.8611793e-06 -9.099128e-06 8.9658262e-06 -514.90554 0 235300 -514.90554 -514.90554 5.0388688e-10 -4.7838463e-09 3.9789483e-09 2.3165587e-09 -514.90554 0 235388 -514.90554 -514.90554 1.3760138e-09 2.626207e-09 3.7177239e-10 1.130062e-09 -514.90554 0 Loop time of 2.04086 on 1 procs for 935 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.904380852 -514.905541677 -514.905541677 Force two-norm initial, final = 0.526474 2.54517e-12 Force max component initial, final = 0.459458 2.0801e-12 Final line search alpha, max atom move = 1 2.0801e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7355 | 1.7355 | 1.7355 | 0.0 | 85.04 Neigh | 0.073695 | 0.073695 | 0.073695 | 0.0 | 3.61 Comm | 0.045866 | 0.045866 | 0.045866 | 0.0 | 2.25 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.05 Other | | 0.1845 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235388 -514.95262 -514.95262 -156.32825 299.95373 -2.2215054 -766.71697 -514.95262 0 235400 -514.95439 -514.95439 -25.386668 -60.562313 0.93632182 -16.534013 -514.95439 0 235500 -514.95465 -514.95465 -5.2432446 -5.2820763 -4.8217619 -5.6258955 -514.95465 0 235600 -514.95465 -514.95465 1.3387111 0.94684821 2.4231186 0.64616643 -514.95465 0 235700 -514.95465 -514.95465 0.020729008 0.29342763 -0.29544376 0.064203155 -514.95465 0 235800 -514.95465 -514.95465 0.018968346 0.060658741 0.029188438 -0.032942142 -514.95465 0 235900 -514.95465 -514.95465 7.985679e-05 -2.7754313e-05 -0.00042096923 0.00068829391 -514.95465 0 236000 -514.95465 -514.95465 3.8538596e-06 3.4739406e-05 -3.2810773e-05 9.6329456e-06 -514.95465 0 236100 -514.95465 -514.95465 1.6473692e-08 3.8501539e-08 3.157449e-08 -2.0654952e-08 -514.95465 0 236200 -514.95465 -514.95465 6.9981849e-10 -3.6309928e-11 1.0218032e-09 1.1139622e-09 -514.95465 0 236201 -514.95465 -514.95465 -3.1615213e-09 -2.9420066e-09 -3.4732424e-09 -3.0693147e-09 -514.95465 0 Loop time of 1.63276 on 1 procs for 813 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.952616564 -514.954653428 -514.954653428 Force two-norm initial, final = 0.684043 4.87934e-12 Force max component initial, final = 0.607343 2.75098e-12 Final line search alpha, max atom move = 1 2.75098e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3879 | 1.3879 | 1.3879 | 0.0 | 85.00 Neigh | 0.025465 | 0.025465 | 0.025465 | 0.0 | 1.56 Comm | 0.043596 | 0.043596 | 0.043596 | 0.0 | 2.67 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.06 Other | | 0.1747 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236201 -515.01295 -515.01295 -215.0738 303.9102 13.865917 -962.99752 -515.01295 0 236300 -515.01612 -515.01612 -1.0722896 -47.684731 18.689528 25.778334 -515.01612 0 236400 -515.01614 -515.01614 1.7359863 -3.5043367 0.83180997 7.8804857 -515.01614 0 236500 -515.01615 -515.01615 -0.73208278 2.9960743 -2.1023627 -3.0899599 -515.01615 0 236600 -515.01615 -515.01615 1.278241 2.5231723 0.76543859 0.54611203 -515.01615 0 236700 -515.01615 -515.01615 0.011491698 0.26040468 -0.25948727 0.033557687 -515.01615 0 236717 -515.01615 -515.01615 0.23522439 0.11023293 0.37909634 0.21634391 -515.01615 0 Loop time of 0.820089 on 1 procs for 516 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.012946692 -515.016147445 -515.016147445 Force two-norm initial, final = 0.838845 0.000368638 Force max component initial, final = 0.762715 0.000300201 Final line search alpha, max atom move = 1 0.000300201 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68662 | 0.68662 | 0.68662 | 0.0 | 83.73 Neigh | 0.050046 | 0.050046 | 0.050046 | 0.0 | 6.10 Comm | 0.020035 | 0.020035 | 0.020035 | 0.0 | 2.44 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.06 Other | | 0.06276 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236717 -515.08634 -515.08634 -352.75029 215.22213 19.740761 -1293.2138 -515.08634 0 236800 -515.09147 -515.09147 -25.184066 -5.7031702 -87.930419 18.081393 -515.09147 0 236900 -515.09155 -515.09155 2.9504196 1.5136674 2.7843759 4.5532155 -515.09155 0 237000 -515.09156 -515.09156 0.64922131 2.1404004 0.39236557 -0.58510201 -515.09156 0 237100 -515.09156 -515.09156 0.0076583264 0.018541973 -0.11808685 0.12251985 -515.09156 0 237200 -515.09156 -515.09156 0.013417082 -0.047624977 0.1755053 -0.087629073 -515.09156 0 237300 -515.09156 -515.09156 -0.026898005 -0.063971784 -0.20530891 0.18858668 -515.09156 0 237392 -515.09156 -515.09156 -0.00041389994 0.027325348 -0.020954603 -0.0076124457 -515.09156 0 Loop time of 1.3087 on 1 procs for 675 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.086335371 -515.091558421 -515.091558421 Force two-norm initial, final = 1.08138 4.92892e-05 Force max component initial, final = 1.02405 2.16287e-05 Final line search alpha, max atom move = 1 2.16287e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0877 | 1.0877 | 1.0877 | 0.0 | 83.12 Neigh | 0.057919 | 0.057919 | 0.057919 | 0.0 | 4.43 Comm | 0.052831 | 0.052831 | 0.052831 | 0.0 | 4.04 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.06 Other | | 0.1094 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237392 -515.17699 -515.17699 -532.25303 22.356301 -41.993041 -1577.1223 -515.17699 0 237400 -515.18203 -515.18203 -41.267109 125.84245 -689.00857 439.3648 -515.18203 0 237500 -515.18441 -515.18441 29.028154 46.423716 29.706184 10.954561 -515.18441 0 237600 -515.18444 -515.18444 -1.9000037 -1.1095303 -0.97567085 -3.6148098 -515.18444 0 237700 -515.18444 -515.18444 2.1954553 1.901333 2.3858386 2.2991943 -515.18444 0 237800 -515.18444 -515.18444 -0.28030998 0.031910255 -0.60424515 -0.26859504 -515.18444 0 237889 -515.18444 -515.18444 -0.0049443139 0.01393087 -0.012990456 -0.015773356 -515.18444 0 Loop time of 1.04969 on 1 procs for 497 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.176989914 -515.184437501 -515.184437501 Force two-norm initial, final = 1.29771 2.20577e-05 Force max component initial, final = 1.24846 1.2487e-05 Final line search alpha, max atom move = 1 1.2487e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82576 | 0.82576 | 0.82576 | 0.0 | 78.67 Neigh | 0.12886 | 0.12886 | 0.12886 | 0.0 | 12.28 Comm | 0.032112 | 0.032112 | 0.032112 | 0.0 | 3.06 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.06 Other | | 0.06228 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237889 -515.28688 -515.28688 -537.81323 2.7735577 -17.644352 -1598.5689 -515.28688 0 237900 -515.29355 -515.29355 -21.837164 -107.83585 130.90628 -88.581921 -515.29355 0 238000 -515.29515 -515.29515 31.039536 58.88343 10.870662 23.364517 -515.29515 0 238100 -515.29517 -515.29517 2.0330829 1.7699004 2.4212984 1.9080497 -515.29517 0 238200 -515.29517 -515.29517 -0.072715424 -0.84134168 0.53916453 0.084030883 -515.29517 0 238300 -515.29517 -515.29517 0.024875258 0.049064119 0.037208698 -0.011647044 -515.29517 0 238400 -515.29517 -515.29517 0.0005368144 0.0058853516 -0.021472721 0.017197813 -515.29517 0 238422 -515.29517 -515.29517 0.0081622047 0.010410472 -0.0047229613 0.018799103 -515.29517 0 Loop time of 1.09226 on 1 procs for 533 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.286875273 -515.295173552 -515.295173552 Force two-norm initial, final = 1.32099 1.8208e-05 Force max component initial, final = 1.26482 1.48753e-05 Final line search alpha, max atom move = 1 1.48753e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83832 | 0.83832 | 0.83832 | 0.0 | 76.75 Neigh | 0.10078 | 0.10078 | 0.10078 | 0.0 | 9.23 Comm | 0.03632 | 0.03632 | 0.03632 | 0.0 | 3.33 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.05 Other | | 0.1161 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238422 -515.41056 -515.41056 -466.01251 112.58522 41.237656 -1551.8604 -515.41056 0 238500 -515.41859 -515.41859 25.500223 29.890638 90.009861 -43.39983 -515.41859 0 238600 -515.41883 -515.41883 3.2671426 -7.4376541 12.533641 4.7054409 -515.41883 0 238700 -515.41884 -515.41884 -0.47400798 0.025615685 -0.39768185 -1.0499578 -515.41884 0 238800 -515.41884 -515.41884 0.0047574152 0.025288742 0.0023810793 -0.013397576 -515.41884 0 238900 -515.41884 -515.41884 -3.1020647e-05 -0.00054548328 -0.00036956825 0.00082198959 -515.41884 0 239000 -515.41884 -515.41884 -7.9439355e-08 -3.2106545e-06 2.5782428e-06 3.9409364e-07 -515.41884 0 239100 -515.41884 -515.41884 -4.5432201e-09 -6.0983121e-08 1.4910453e-08 3.2443007e-08 -515.41884 0 239200 -515.41884 -515.41884 -2.728874e-09 2.6087175e-09 -5.4416688e-09 -5.3536707e-09 -515.41884 0 239255 -515.41884 -515.41884 4.0750883e-09 1.8153716e-09 3.7679817e-09 6.6419115e-09 -515.41884 0 Loop time of 2.13852 on 1 procs for 833 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.410557023 -515.418836893 -515.418836893 Force two-norm initial, final = 1.29097 6.80677e-12 Force max component initial, final = 1.22728 5.25339e-12 Final line search alpha, max atom move = 1 5.25339e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7557 | 1.7557 | 1.7557 | 0.0 | 82.10 Neigh | 0.14498 | 0.14498 | 0.14498 | 0.0 | 6.78 Comm | 0.092446 | 0.092446 | 0.092446 | 0.0 | 4.32 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.04 Other | | 0.1444 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239255 -515.53941 -515.53941 -351.41736 248.01951 117.62806 -1419.8996 -515.53941 0 239300 -515.54642 -515.54642 -41.041818 -3.5688245 -172.97153 53.414895 -515.54642 0 239400 -515.54678 -515.54678 9.0307802 -21.287649 -2.561694 50.941683 -515.54678 0 239500 -515.54681 -515.54681 -5.1479533 -1.7648917 -18.057246 4.3782783 -515.54681 0 239600 -515.54681 -515.54681 1.0886899 1.6293679 1.5281355 0.10856608 -515.54681 0 239700 -515.54681 -515.54681 -0.1255646 -0.21485751 0.1417174 -0.30355367 -515.54681 0 239800 -515.54681 -515.54681 0.0025846108 -0.0010869933 -0.00086005215 0.0097008778 -515.54681 0 239900 -515.54681 -515.54681 -3.1699707e-05 0.0002518813 -0.0001311818 -0.00021579862 -515.54681 0 240000 -515.54681 -515.54681 -1.0306024e-06 -1.2455066e-06 -1.2793445e-06 -5.6695629e-07 -515.54681 0 240100 -515.54681 -515.54681 -1.7936511e-08 -1.3063849e-08 -1.5342722e-08 -2.5402962e-08 -515.54681 0 240103 -515.54681 -515.54681 -1.5140615e-07 -1.5596105e-07 -1.6421968e-07 -1.3403773e-07 -515.54681 0 Loop time of 1.65588 on 1 procs for 848 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.539413269 -515.546814089 -515.546814089 Force two-norm initial, final = 1.203 2.08701e-10 Force max component initial, final = 1.12246 1.29774e-10 Final line search alpha, max atom move = 1 1.29774e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.336 | 1.336 | 1.336 | 0.0 | 80.68 Neigh | 0.099658 | 0.099658 | 0.099658 | 0.0 | 6.02 Comm | 0.079244 | 0.079244 | 0.079244 | 0.0 | 4.79 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.06 Other | | 0.1398 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 154 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240103 -515.66342 -515.66342 -262.03604 301.29046 155.46727 -1242.8659 -515.66342 0 240200 -515.66929 -515.66929 0.43950254 28.445327 -31.027854 3.9010339 -515.66929 0 240300 -515.66931 -515.66931 -3.5731257 -2.0150197 -6.733097 -1.9712605 -515.66931 0 240400 -515.66931 -515.66931 0.64402511 1.186965 -0.032608737 0.7777191 -515.66931 0 240500 -515.66931 -515.66931 0.21470967 0.40912617 0.2518402 -0.016837358 -515.66931 0 240600 -515.66931 -515.66931 0.28475797 0.11384688 0.52760234 0.21282469 -515.66931 0 240700 -515.66931 -515.66931 0.0010291483 0.025412645 -0.066129008 0.043803808 -515.66931 0 240800 -515.66931 -515.66931 0.014293373 0.009736152 0.011925247 0.021218719 -515.66931 0 240900 -515.66931 -515.66931 -0.00060611021 -0.00075075335 -0.00037310189 -0.00069447538 -515.66931 0 241000 -515.66931 -515.66931 2.1639148e-07 9.5094713e-06 -1.8664013e-06 -6.9938956e-06 -515.66931 0 241100 -515.66931 -515.66931 1.8485806e-08 -4.5811051e-08 -5.8220484e-09 1.0709052e-07 -515.66931 0 241166 -515.66931 -515.66931 -6.1039811e-08 -8.3636809e-08 -8.5940373e-08 -1.3542251e-08 -515.66931 0 Loop time of 2.12001 on 1 procs for 1063 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.66342171 -515.669310913 -515.669310913 Force two-norm initial, final = 1.07293 9.57458e-11 Force max component initial, final = 0.982193 6.78981e-11 Final line search alpha, max atom move = 1 6.78981e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.733 | 1.733 | 1.733 | 0.0 | 81.74 Neigh | 0.097505 | 0.097505 | 0.097505 | 0.0 | 4.60 Comm | 0.12755 | 0.12755 | 0.12755 | 0.0 | 6.02 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.05 Other | | 0.1606 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241166 -515.77121 -515.77121 -227.70346 149.44322 196.45818 -1029.0118 -515.77121 0 241200 -515.77493 -515.77493 -23.856335 -152.76209 10.072012 71.121074 -515.77493 0 241300 -515.77522 -515.77522 6.134899 15.752888 2.3576207 0.29418863 -515.77522 0 241400 -515.77523 -515.77523 -6.6080666 -7.8237704 2.5203941 -14.520824 -515.77523 0 241500 -515.77523 -515.77523 -0.26623904 0.25974552 -0.49951309 -0.55894954 -515.77523 0 241600 -515.77523 -515.77523 -0.0099502655 0.0085387181 -0.019790615 -0.018598899 -515.77523 0 241700 -515.77523 -515.77523 1.9473699e-05 2.1236292e-05 1.8388816e-05 1.879599e-05 -515.77523 0 241800 -515.77523 -515.77523 -1.5025117e-07 -1.3560437e-07 -2.5776288e-08 -2.8937284e-07 -515.77523 0 241900 -515.77523 -515.77523 1.2694677e-08 1.6292311e-08 1.0217535e-08 1.1574185e-08 -515.77523 0 242000 -515.77523 -515.77523 2.1530807e-09 2.0899928e-09 6.1192858e-09 -1.7500364e-09 -515.77523 0 242013 -515.77523 -515.77523 9.2172658e-10 2.0479561e-09 3.6885636e-10 3.4836727e-10 -515.77523 0 Loop time of 1.31911 on 1 procs for 847 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.771206879 -515.775230215 -515.775230215 Force two-norm initial, final = 0.8826 2.17179e-12 Force max component initial, final = 0.812995 1.61753e-12 Final line search alpha, max atom move = 1 1.61753e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1006 | 1.1006 | 1.1006 | 0.0 | 83.44 Neigh | 0.073688 | 0.073688 | 0.073688 | 0.0 | 5.59 Comm | 0.047444 | 0.047444 | 0.047444 | 0.0 | 3.60 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.07 Other | | 0.09621 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 130 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242013 -515.85155 -515.85155 -171.72768 -25.992219 252.45823 -741.64906 -515.85155 0 242100 -515.85363 -515.85363 -0.54693243 -8.2335172 48.120362 -41.527642 -515.85363 0 242200 -515.85364 -515.85364 -0.091986453 0.30850547 0.058032773 -0.6424976 -515.85364 0 242300 -515.85364 -515.85364 -0.029528941 0.11495909 -0.35785657 0.15431065 -515.85364 0 242400 -515.85364 -515.85364 0.012888582 0.026800628 0.020830511 -0.0089653936 -515.85364 0 242500 -515.85364 -515.85364 3.2755023e-05 3.8438214e-05 2.9393988e-05 3.0432865e-05 -515.85364 0 242600 -515.85364 -515.85364 -1.5270791e-09 -2.5414558e-08 3.8777473e-08 -1.7944152e-08 -515.85364 0 242700 -515.85364 -515.85364 3.9513374e-09 4.0422668e-10 9.8631943e-11 1.1351153e-08 -515.85364 0 242727 -515.85364 -515.85364 -5.7461797e-10 -6.1946079e-10 8.9319584e-10 -1.997589e-09 -515.85364 0 Loop time of 1.2871 on 1 procs for 714 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851550627 -515.85363895 -515.85363895 Force two-norm initial, final = 0.652129 2.20869e-12 Force max component initial, final = 0.585852 1.57818e-12 Final line search alpha, max atom move = 1 1.57818e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0485 | 1.0485 | 1.0485 | 0.0 | 81.46 Neigh | 0.10075 | 0.10075 | 0.10075 | 0.0 | 7.83 Comm | 0.040344 | 0.040344 | 0.040344 | 0.0 | 3.13 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.06 Other | | 0.09667 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242727 -515.89713 -515.89713 -49.912419 -121.20017 356.2573 -384.79438 -515.89713 0 242800 -515.89768 -515.89768 3.1737024 -3.1342026 12.491576 0.1637334 -515.89768 0 242900 -515.89769 -515.89769 -0.31028167 -0.26338442 0.11563355 -0.78309416 -515.89769 0 243000 -515.89769 -515.89769 -0.045820793 -0.074148791 -0.014845717 -0.048467871 -515.89769 0 243100 -515.89769 -515.89769 -0.00035874222 0.0024021394 -0.0085538804 0.0050755144 -515.89769 0 243200 -515.89769 -515.89769 -1.1415132e-05 7.123816e-06 -2.7711987e-05 -1.3657225e-05 -515.89769 0 243300 -515.89769 -515.89769 -1.9044744e-08 -3.2814614e-08 -2.7322666e-08 3.003048e-09 -515.89769 0 243400 -515.89769 -515.89769 -2.7075421e-09 -2.9491003e-09 4.4591089e-10 -5.6194371e-09 -515.89769 0 243411 -515.89769 -515.89769 -1.7034798e-09 -3.5376095e-09 -1.1987628e-09 -3.7406701e-10 -515.89769 0 Loop time of 1.04878 on 1 procs for 684 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.89712672 -515.897692605 -515.897692605 Force two-norm initial, final = 0.438172 3.13446e-12 Force max component initial, final = 0.303924 2.79418e-12 Final line search alpha, max atom move = 1 2.79418e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87333 | 0.87333 | 0.87333 | 0.0 | 83.27 Neigh | 0.060357 | 0.060357 | 0.060357 | 0.0 | 5.75 Comm | 0.023703 | 0.023703 | 0.023703 | 0.0 | 2.26 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.07 Other | | 0.09055 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243411 -515.90587 -515.90587 -18.121672 -325.84855 360.23807 -88.754537 -515.90587 0 243500 -515.90595 -515.90595 0.8598442 2.0132143 1.3725002 -0.80618192 -515.90595 0 243600 -515.90595 -515.90595 -0.53041133 -0.31842091 0.57748718 -1.8503003 -515.90595 0 243700 -515.90595 -515.90595 0.51016378 0.84937163 0.47674033 0.20437939 -515.90595 0 243800 -515.90595 -515.90595 0.33416078 0.52070127 0.37582041 0.10596065 -515.90595 0 243900 -515.90595 -515.90595 0.19164415 0.13335284 -0.0093761284 0.45095574 -515.90595 0 244000 -515.90595 -515.90595 -0.24517382 -0.21234189 -0.22771477 -0.29546479 -515.90595 0 244100 -515.90595 -515.90595 0.13065282 0.14005169 0.19308657 0.058820207 -515.90595 0 244200 -515.90595 -515.90595 0.0083998724 -0.013950077 0.011892475 0.027257219 -515.90595 0 244300 -515.90595 -515.90595 -0.00049399792 -0.00012775978 0.00016574874 -0.0015199827 -515.90595 0 244400 -515.90595 -515.90595 1.984523e-06 1.2939716e-06 -5.9885162e-07 5.2584491e-06 -515.90595 0 244500 -515.90595 -515.90595 1.454324e-08 1.2460966e-09 8.1283704e-09 3.4255254e-08 -515.90595 0 244600 -515.90595 -515.90595 -1.596441e-09 -2.5608945e-08 3.7553525e-08 -1.6733903e-08 -515.90595 0 244700 -515.90595 -515.90595 -2.3793085e-09 3.7760375e-09 -7.0467852e-09 -3.8671777e-09 -515.90595 0 244722 -515.90595 -515.90595 -3.3486473e-09 3.1688649e-09 -5.6394717e-09 -7.575335e-09 -515.90595 0 Loop time of 2.21242 on 1 procs for 1311 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.905867607 -515.905953864 -515.905953864 Force two-norm initial, final = 0.390897 7.9606e-12 Force max component initial, final = 0.284519 5.98317e-12 Final line search alpha, max atom move = 1 5.98317e-12 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9843 | 1.9843 | 1.9843 | 0.0 | 89.69 Neigh | 0.0058939 | 0.0058939 | 0.0058939 | 0.0 | 0.27 Comm | 0.041824 | 0.041824 | 0.041824 | 0.0 | 1.89 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.06 Other | | 0.1788 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244722 -515.88067 -515.88067 30.35483 -458.77458 300.86986 248.96921 -515.88067 0 244800 -515.88103 -515.88103 1.3386816 1.7825233 0.93982661 1.2936948 -515.88103 0 244900 -515.88103 -515.88103 1.7980835 2.3516878 -0.23909727 3.28166 -515.88103 0 245000 -515.88103 -515.88103 1.5696027 1.4147391 1.269475 2.0245938 -515.88103 0 245100 -515.88103 -515.88103 0.008558295 -0.17323292 0.082913521 0.11599428 -515.88103 0 245200 -515.88103 -515.88103 0.083378751 0.093442463 0.12430284 0.032390953 -515.88103 0 245300 -515.88103 -515.88103 0.0051369969 0.03730422 0.03812093 -0.060014159 -515.88103 0 245400 -515.88103 -515.88103 0.0048718144 0.023343023 0.0058436288 -0.014571209 -515.88103 0 245500 -515.88103 -515.88103 0.00013946913 0.00010764017 0.0002118358 9.8931437e-05 -515.88103 0 245600 -515.88103 -515.88103 2.7486394e-07 3.0584491e-07 2.6295133e-07 2.5579559e-07 -515.88103 0 245699 -515.88103 -515.88103 1.5609453e-10 7.8501485e-09 -1.109179e-09 -6.2726859e-09 -515.88103 0 Loop time of 1.43184 on 1 procs for 977 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880668702 -515.881029632 -515.881029632 Force two-norm initial, final = 0.482563 1.40611e-11 Force max component initial, final = 0.362339 6.2016e-12 Final line search alpha, max atom move = 1 6.2016e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2722 | 1.2722 | 1.2722 | 0.0 | 88.85 Neigh | 0.010729 | 0.010729 | 0.010729 | 0.0 | 0.75 Comm | 0.032561 | 0.032561 | 0.032561 | 0.0 | 2.27 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.07 Other | | 0.1151 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245699 -515.8232 -515.8232 127.6815 32.581623 -195.39861 545.86148 -515.8232 0 245700 -515.82326 -515.82326 -147.891 -126.68185 -168.40068 -148.59049 -515.82326 0 245800 -515.82427 -515.82427 7.4793237 -6.1683093 1.2516201 27.35466 -515.82427 0 245900 -515.82428 -515.82428 0.1046361 -0.2228809 0.32324645 0.21354275 -515.82428 0 246000 -515.82428 -515.82428 0.0049295742 -0.013338921 0.0071657615 0.020961883 -515.82428 0 246035 -515.82428 -515.82428 0.0024458326 0.0071480502 0.0072651234 -0.0070756759 -515.82428 0 Loop time of 0.841675 on 1 procs for 336 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.823202936 -515.824276143 -515.824276143 Force two-norm initial, final = 0.483428 1.83111e-05 Force max component initial, final = 0.431131 5.73918e-06 Final line search alpha, max atom move = 1 5.73918e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69583 | 0.69583 | 0.69583 | 0.0 | 82.67 Neigh | 0.058573 | 0.058573 | 0.058573 | 0.0 | 6.96 Comm | 0.028531 | 0.028531 | 0.028531 | 0.0 | 3.39 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.04 Other | | 0.05832 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246035 -515.76574 -515.76574 67.717012 -554.26818 195.20322 562.216 -515.76574 0 246100 -515.76703 -515.76703 -2.1022469 -3.0690922 -0.91387485 -2.3237737 -515.76703 0 246200 -515.76704 -515.76704 0.37149013 0.23666456 0.61690556 0.26090027 -515.76704 0 246273 -515.76704 -515.76704 -0.021655731 0.024644923 -0.045336984 -0.044275131 -515.76704 0 Loop time of 0.575144 on 1 procs for 238 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.765742554 -515.767039883 -515.767039883 Force two-norm initial, final = 0.663371 5.52452e-05 Force max component initial, final = 0.444089 3.58093e-05 Final line search alpha, max atom move = 1 3.58093e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4712 | 0.4712 | 0.4712 | 0.0 | 81.93 Neigh | 0.012228 | 0.012228 | 0.012228 | 0.0 | 2.13 Comm | 0.0084188 | 0.0084188 | 0.0084188 | 0.0 | 1.46 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.05 Other | | 0.08299 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246273 -515.69712 -515.69712 94.289068 -526.28144 149.89176 659.25688 -515.69712 0 246300 -515.69876 -515.69876 -11.898773 -25.729313 -12.999937 3.0329324 -515.69876 0 246400 -515.69889 -515.69889 -4.839977 -4.0902769 -1.578104 -8.8515501 -515.69889 0 246500 -515.69889 -515.69889 -0.14257474 -0.16706178 -0.16703756 -0.093624876 -515.69889 0 246593 -515.69889 -515.69889 0.00069001181 0.0007266221 0.00073773758 0.00060567575 -515.69889 0 Loop time of 0.487846 on 1 procs for 320 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.697118163 -515.698888534 -515.698888534 Force two-norm initial, final = 0.705053 9.49242e-07 Force max component initial, final = 0.520775 5.82772e-07 Final line search alpha, max atom move = 1 5.82772e-07 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40847 | 0.40847 | 0.40847 | 0.0 | 83.73 Neigh | 0.031898 | 0.031898 | 0.031898 | 0.0 | 6.54 Comm | 0.012942 | 0.012942 | 0.012942 | 0.0 | 2.65 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.07 Other | | 0.03414 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246593 -515.62667 -515.62667 168.66731 -402.86754 162.26924 746.60021 -515.62667 0 246600 -515.62813 -515.62813 -22.252133 90.934311 -163.56745 5.8767418 -515.62813 0 246700 -515.62868 -515.62868 5.3621206 2.92486 6.0770081 7.0844937 -515.62868 0 246800 -515.62869 -515.62869 -0.062882187 0.36209643 0.003496001 -0.55423899 -515.62869 0 246900 -515.62869 -515.62869 -0.076272044 -0.041586593 -0.076191983 -0.11103755 -515.62869 0 247000 -515.62869 -515.62869 -0.11233927 -0.01557346 -0.26283663 -0.058607708 -515.62869 0 247100 -515.62869 -515.62869 -0.00077184078 -0.00037005047 -0.0026434231 0.00069795126 -515.62869 0 247200 -515.62869 -515.62869 0.00010376178 7.4802445e-05 0.00013772808 9.8754804e-05 -515.62869 0 247207 -515.62869 -515.62869 -8.8043599e-05 0.00047804003 -3.1010518e-05 -0.00071116031 -515.62869 0 Loop time of 1.05527 on 1 procs for 614 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.626665619 -515.628685638 -515.628685638 Force two-norm initial, final = 0.713914 6.80818e-07 Force max component initial, final = 0.589824 5.61763e-07 Final line search alpha, max atom move = 1 5.61763e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84872 | 0.84872 | 0.84872 | 0.0 | 80.43 Neigh | 0.097978 | 0.097978 | 0.097978 | 0.0 | 9.28 Comm | 0.021743 | 0.021743 | 0.021743 | 0.0 | 2.06 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.06 Other | | 0.08605 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247207 -515.56025 -515.56025 142.12617 -460.1858 160.04244 726.52189 -515.56025 0 247300 -515.56203 -515.56203 4.6709429 26.89375 -6.9961198 -5.884802 -515.56203 0 247400 -515.56203 -515.56203 -1.0813064 1.1475815 -3.1865805 -1.2049202 -515.56203 0 247500 -515.56203 -515.56203 -0.091987557 0.073274236 -0.19910827 -0.15012864 -515.56203 0 247600 -515.56203 -515.56203 -0.0047576765 -0.0019640769 -0.0082348743 -0.0040740784 -515.56203 0 247691 -515.56203 -515.56203 -2.4543774e-05 -2.4203153e-05 -2.4578715e-05 -2.4849455e-05 -515.56203 0 Loop time of 0.803589 on 1 procs for 484 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.560248607 -515.56203425 -515.56203425 Force two-norm initial, final = 0.717917 4.18685e-08 Force max component initial, final = 0.574041 1.96317e-08 Final line search alpha, max atom move = 1 1.96317e-08 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67977 | 0.67977 | 0.67977 | 0.0 | 84.59 Neigh | 0.027139 | 0.027139 | 0.027139 | 0.0 | 3.38 Comm | 0.030073 | 0.030073 | 0.030073 | 0.0 | 3.74 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.06 Other | | 0.06601 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247691 -515.50119 -515.50119 158.97642 -340.02135 151.22668 665.72393 -515.50119 0 247700 -515.5023 -515.5023 8.8831585 256.38306 -53.684946 -176.04864 -515.5023 0 247800 -515.50257 -515.50257 7.4642359 -19.777902 16.929413 25.241196 -515.50257 0 247900 -515.50257 -515.50257 -1.1406491 -3.5127155 0.097384546 -0.0066163903 -515.50257 0 248000 -515.50257 -515.50257 -0.056278835 -0.14363987 -0.0037184291 -0.021478205 -515.50257 0 248100 -515.50257 -515.50257 -0.0057583451 -0.039188965 0.059474655 -0.037560725 -515.50257 0 248200 -515.50257 -515.50257 0.00033525698 0.0004818529 0.00013171986 0.00039219819 -515.50257 0 248300 -515.50257 -515.50257 -5.2106623e-08 -4.119076e-07 1.8191021e-07 7.3677524e-08 -515.50257 0 248400 -515.50257 -515.50257 1.1376277e-08 1.3400206e-08 1.8200094e-08 2.5285319e-09 -515.50257 0 248430 -515.50257 -515.50257 2.0837407e-09 2.836889e-09 4.3850421e-09 -9.7070894e-10 -515.50257 0 Loop time of 0.868965 on 1 procs for 739 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.501190909 -515.50257097 -515.50257097 Force two-norm initial, final = 0.625621 4.71686e-12 Force max component initial, final = 0.526068 3.46543e-12 Final line search alpha, max atom move = 1 3.46543e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73888 | 0.73888 | 0.73888 | 0.0 | 85.03 Neigh | 0.032023 | 0.032023 | 0.032023 | 0.0 | 3.69 Comm | 0.025094 | 0.025094 | 0.025094 | 0.0 | 2.89 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.08 Other | | 0.07212 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248430 -515.45303 -515.45303 174.10301 -188.99969 145.38307 565.92566 -515.45303 0 248500 -515.45391 -515.45391 -8.1319185 -10.90806 -14.302118 0.81442224 -515.45391 0 248600 -515.45392 -515.45392 3.6281005 6.0529169 3.456963 1.3744217 -515.45392 0 248700 -515.45393 -515.45393 0.61173055 -1.4288165 1.4977951 1.7662131 -515.45393 0 248800 -515.45393 -515.45393 0.24157524 -0.3061829 0.58151612 0.44939251 -515.45393 0 248900 -515.45393 -515.45393 -0.067148458 0.04599254 -0.2872464 0.039808481 -515.45393 0 249000 -515.45393 -515.45393 -0.00037349692 0.00018946877 -0.0018699087 0.00055994915 -515.45393 0 249100 -515.45393 -515.45393 1.1014058e-05 2.4289818e-05 3.8917817e-06 4.8605739e-06 -515.45393 0 249109 -515.45393 -515.45393 -7.4809607e-07 1.9348077e-05 1.4406693e-06 -2.3033035e-05 -515.45393 0 Loop time of 0.9287 on 1 procs for 679 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.453028231 -515.453925286 -515.453925286 Force two-norm initial, final = 0.502886 3.11614e-08 Force max component initial, final = 0.447264 1.82027e-08 Final line search alpha, max atom move = 1 1.82027e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79964 | 0.79964 | 0.79964 | 0.0 | 86.10 Neigh | 0.030936 | 0.030936 | 0.030936 | 0.0 | 3.33 Comm | 0.023229 | 0.023229 | 0.023229 | 0.0 | 2.50 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.07 Other | | 0.07408 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249109 -515.41793 -515.41793 158.78957 -68.656547 109.91984 435.10542 -515.41793 0 249200 -515.41838 -515.41838 6.0514186 9.5843118 -0.32169664 8.8916406 -515.41838 0 249300 -515.41838 -515.41838 -0.067571928 0.88228177 0.27299606 -1.3579936 -515.41838 0 249400 -515.41838 -515.41838 -1.0082976 0.18901594 -0.39844209 -2.8154665 -515.41838 0 249500 -515.41838 -515.41838 -0.22353408 -0.24290443 -0.30733099 -0.12036683 -515.41838 0 249600 -515.41838 -515.41838 -0.017520456 -0.028365754 -0.030985003 0.0067893888 -515.41838 0 249700 -515.41838 -515.41838 -0.0020787698 -0.0023448005 -0.0054753687 0.0015838598 -515.41838 0 249800 -515.41838 -515.41838 -0.00011607547 -0.00021384656 -5.7401547e-05 -7.6978306e-05 -515.41838 0 249900 -515.41838 -515.41838 5.2659491e-07 4.5316035e-07 6.1439366e-07 5.1223073e-07 -515.41838 0 250000 -515.41838 -515.41838 4.4133605e-08 -8.5493702e-09 2.6271707e-08 1.1467848e-07 -515.41838 0 250026 -515.41838 -515.41838 -1.2177335e-09 -6.6358697e-11 -1.8263037e-09 -1.760538e-09 -515.41838 0 Loop time of 1.69421 on 1 procs for 917 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.417932471 -515.418377641 -515.418377641 Force two-norm initial, final = 0.369374 2.8114e-12 Force max component initial, final = 0.34392 1.44371e-12 Final line search alpha, max atom move = 1 1.44371e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4567 | 1.4567 | 1.4567 | 0.0 | 85.98 Neigh | 0.019339 | 0.019339 | 0.019339 | 0.0 | 1.14 Comm | 0.044379 | 0.044379 | 0.044379 | 0.0 | 2.62 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.07 Other | | 0.1725 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250026 -515.39802 -515.39802 118.02722 15.618778 39.523644 298.93922 -515.39802 0 250100 -515.39816 -515.39816 -1.8609899 19.56462 -6.4062731 -18.741317 -515.39816 0 250200 -515.39816 -515.39816 0.086069338 0.071990415 1.7195999 -1.5333823 -515.39816 0 250300 -515.39816 -515.39816 0.11561211 -0.6306179 -0.22084713 1.1983014 -515.39816 0 250400 -515.39816 -515.39816 0.16531958 0.60615315 -0.062222227 -0.04797217 -515.39816 0 250500 -515.39816 -515.39816 -0.00081247555 -0.0036079858 0.0086880397 -0.0075174806 -515.39816 0 250580 -515.39816 -515.39816 -1.6066493e-05 -5.155843e-05 -0.00012333398 0.00012669293 -515.39816 0 Loop time of 1.44559 on 1 procs for 554 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.39802348 -515.39815772 -515.39815772 Force two-norm initial, final = 0.24191 2.30461e-07 Force max component initial, final = 0.236318 1.00152e-07 Final line search alpha, max atom move = 1 1.00152e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2532 | 1.2532 | 1.2532 | 0.0 | 86.69 Neigh | 0.029999 | 0.029999 | 0.029999 | 0.0 | 2.08 Comm | 0.03738 | 0.03738 | 0.03738 | 0.0 | 2.59 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.05 Other | | 0.1242 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250580 -515.39399 -515.39399 132.73773 180.72921 38.368383 179.1156 -515.39399 0 250600 -515.39402 -515.39402 0.067506439 -18.693324 28.092609 -9.1967652 -515.39402 0 250700 -515.39403 -515.39403 -0.33165028 2.429339 -5.7582617 2.3339719 -515.39403 0 250800 -515.39403 -515.39403 -0.37041168 -1.1015127 0.59053934 -0.60026164 -515.39403 0 250900 -515.39403 -515.39403 -0.4264158 0.094522477 -0.18681613 -1.1869538 -515.39403 0 251000 -515.39403 -515.39403 0.16874053 0.17856826 0.23089586 0.096757461 -515.39403 0 251100 -515.39403 -515.39403 0.0048928351 0.012010158 0.0013323714 0.001335976 -515.39403 0 251200 -515.39403 -515.39403 8.3914578e-05 0.00037777901 -0.00010285653 -2.3178739e-05 -515.39403 0 251300 -515.39403 -515.39403 1.5881688e-05 1.5917134e-05 1.8629189e-05 1.309874e-05 -515.39403 0 251400 -515.39403 -515.39403 -2.804894e-08 3.9930683e-09 -4.7965405e-08 -4.0174485e-08 -515.39403 0 251500 -515.39403 -515.39403 5.8840365e-09 -3.0435969e-09 5.9496181e-09 1.4746088e-08 -515.39403 0 251502 -515.39403 -515.39403 1.7623079e-09 3.8736944e-09 2.5370782e-09 -1.123849e-09 -515.39403 0 Loop time of 1.65955 on 1 procs for 922 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.393994587 -515.394032609 -515.394032609 Force two-norm initial, final = 0.204374 5.1125e-12 Force max component initial, final = 0.142882 3.06257e-12 Final line search alpha, max atom move = 1 3.06257e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4923 | 1.4923 | 1.4923 | 0.0 | 89.92 Neigh | 0.01354 | 0.01354 | 0.01354 | 0.0 | 0.82 Comm | 0.033145 | 0.033145 | 0.033145 | 0.0 | 2.00 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.06 Other | | 0.1193 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251502 -515.40485 -515.40485 82.641376 247.30445 -19.142413 19.762092 -515.40485 0 251600 -515.40499 -515.40499 -0.715948 -3.2010082 0.049245142 1.003919 -515.40499 0 251700 -515.40499 -515.40499 -0.0016144144 -0.047208807 0.016881847 0.025483716 -515.40499 0 251800 -515.40499 -515.40499 -0.12212341 -0.13317706 -0.13818624 -0.095006931 -515.40499 0 251870 -515.40499 -515.40499 0.0036716653 -0.0093619899 -0.0087255119 0.029102498 -515.40499 0 Loop time of 0.965 on 1 procs for 368 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.404854919 -515.404987691 -515.404987691 Force two-norm initial, final = 0.206078 2.51897e-05 Force max component initial, final = 0.195531 2.30108e-05 Final line search alpha, max atom move = 1 2.30108e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85456 | 0.85456 | 0.85456 | 0.0 | 88.56 Neigh | 0.005765 | 0.005765 | 0.005765 | 0.0 | 0.60 Comm | 0.029365 | 0.029365 | 0.029365 | 0.0 | 3.04 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.04 Other | | 0.07478 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251870 -515.42937 -515.42937 6.6054792 307.01486 -47.336031 -239.8624 -515.42937 0 251900 -515.42988 -515.42988 -1.6249248 19.831586 -48.340849 23.634488 -515.42988 0 252000 -515.42991 -515.42991 0.63455593 0.48378979 3.4741631 -2.0542851 -515.42991 0 252100 -515.42991 -515.42991 -4.6474501 -2.9354372 -13.666393 2.6594798 -515.42991 0 252200 -515.42992 -515.42992 0.68317423 1.0571721 -0.28913005 1.2814807 -515.42992 0 252300 -515.42992 -515.42992 0.069527701 0.080214421 0.085162132 0.043206549 -515.42992 0 252400 -515.42992 -515.42992 0.027713654 0.017858384 0.022790495 0.042492083 -515.42992 0 252500 -515.42992 -515.42992 0.00041355753 9.3657537e-05 -0.00093913913 0.0020861542 -515.42992 0 252600 -515.42992 -515.42992 -7.2530551e-06 -0.00048390467 0.00059244196 -0.00013029645 -515.42992 0 252682 -515.42992 -515.42992 4.4267846e-08 4.4607052e-08 6.171846e-08 2.6478027e-08 -515.42992 0 Loop time of 1.90453 on 1 procs for 812 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.429372959 -515.429915292 -515.429915292 Force two-norm initial, final = 0.327948 8.96624e-11 Force max component initial, final = 0.242749 4.87984e-11 Final line search alpha, max atom move = 1 4.87984e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7161 | 1.7161 | 1.7161 | 0.0 | 90.10 Neigh | 0.033839 | 0.033839 | 0.033839 | 0.0 | 1.78 Comm | 0.045843 | 0.045843 | 0.045843 | 0.0 | 2.41 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.05 Other | | 0.1076 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252682 -515.4678 -515.4678 -137.01126 239.02283 -118.35341 -531.7032 -515.4678 0 252700 -515.46893 -515.46893 -10.232352 -15.830013 -23.535831 8.6687872 -515.46893 0 252800 -515.46914 -515.46914 -0.99320758 -1.1962134 -1.102624 -0.68078536 -515.46914 0 252900 -515.46914 -515.46914 0.036751231 -0.026550564 0.023369624 0.11343463 -515.46914 0 252970 -515.46915 -515.46915 0.0033300389 -0.0024772057 -0.0084213319 0.020888654 -515.46915 0 Loop time of 0.489904 on 1 procs for 288 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.467801917 -515.469145198 -515.469145198 Force two-norm initial, final = 0.493795 7.08053e-05 Force max component initial, final = 0.420381 2.00514e-05 Final line search alpha, max atom move = 1 2.00514e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40558 | 0.40558 | 0.40558 | 0.0 | 82.79 Neigh | 0.039965 | 0.039965 | 0.039965 | 0.0 | 8.16 Comm | 0.011783 | 0.011783 | 0.011783 | 0.0 | 2.41 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.07 Other | | 0.03213 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252970 -515.51809 -515.51809 -190.96924 343.87236 -199.04795 -717.73213 -515.51809 0 253000 -515.51984 -515.51984 55.76484 117.36435 4.3109062 45.619268 -515.51984 0 253100 -515.52004 -515.52004 -25.881243 -32.487612 -22.203256 -22.952861 -515.52004 0 253200 -515.52004 -515.52004 1.0629868 0.88169425 1.4408852 0.8663811 -515.52004 0 253300 -515.52004 -515.52004 0.24015056 0.30483065 -0.37027629 0.78589731 -515.52004 0 253400 -515.52004 -515.52004 0.019849141 0.054992985 0.020556989 -0.016002551 -515.52004 0 253500 -515.52004 -515.52004 0.051007771 0.015065807 0.049350301 0.088607205 -515.52004 0 253553 -515.52004 -515.52004 -0.027162409 -0.02512822 -0.03186906 -0.024489946 -515.52004 0 Loop time of 0.827426 on 1 procs for 583 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.518090247 -515.520040213 -515.520040213 Force two-norm initial, final = 0.67324 4.2513e-05 Force max component initial, final = 0.567359 2.51884e-05 Final line search alpha, max atom move = 1 2.51884e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68342 | 0.68342 | 0.68342 | 0.0 | 82.60 Neigh | 0.032694 | 0.032694 | 0.032694 | 0.0 | 3.95 Comm | 0.034038 | 0.034038 | 0.034038 | 0.0 | 4.11 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.07 Other | | 0.07653 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253553 -515.57593 -515.57593 -222.16901 292.51706 -218.57275 -740.45134 -515.57593 0 253600 -515.578 -515.578 -30.14956 -107.53122 5.9528341 11.129704 -515.578 0 253700 -515.57815 -515.57815 -0.72238591 -1.5249394 0.87192506 -1.5141434 -515.57815 0 253800 -515.57816 -515.57816 0.81242124 -0.15928466 1.1750562 1.4214922 -515.57816 0 253900 -515.57816 -515.57816 0.8505523 0.85196997 0.48514772 1.2145392 -515.57816 0 254000 -515.57816 -515.57816 -0.03817175 0.020409695 -0.031513034 -0.10341191 -515.57816 0 254100 -515.57816 -515.57816 0.0040187243 0.017843895 0.0069770463 -0.012764769 -515.57816 0 254200 -515.57816 -515.57816 0.0068393586 0.0090573222 0.0052707992 0.0061899543 -515.57816 0 254300 -515.57816 -515.57816 -1.7343447e-05 1.8446829e-05 -9.1131596e-05 2.0654427e-05 -515.57816 0 254317 -515.57816 -515.57816 -1.1734021e-07 3.2086882e-07 5.4530069e-09 -6.7834245e-07 -515.57816 0 Loop time of 1.19135 on 1 procs for 764 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.575934795 -515.578156054 -515.578156054 Force two-norm initial, final = 0.681831 1.23716e-08 Force max component initial, final = 0.585196 2.78137e-09 Final line search alpha, max atom move = 1 2.78137e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99385 | 0.99385 | 0.99385 | 0.0 | 83.42 Neigh | 0.052682 | 0.052682 | 0.052682 | 0.0 | 4.42 Comm | 0.044573 | 0.044573 | 0.044573 | 0.0 | 3.74 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.07 Other | | 0.09929 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254317 -515.63582 -515.63582 -129.04319 427.7541 -200.74736 -614.13632 -515.63582 0 254400 -515.63768 -515.63768 -16.397228 -9.5972126 -49.626788 10.032315 -515.63768 0 254500 -515.6377 -515.6377 1.932821 -2.0437982 4.0817584 3.7605028 -515.6377 0 254600 -515.6377 -515.6377 -2.1745774 -1.0486064 -2.1402008 -3.334925 -515.6377 0 254700 -515.6377 -515.6377 -0.41244319 -0.5997558 -0.19137904 -0.44619472 -515.6377 0 254800 -515.6377 -515.6377 -0.0014210803 -0.0029604974 0.0054517674 -0.006754511 -515.6377 0 254900 -515.6377 -515.6377 0.00015070661 0.00027712419 -5.7174098e-05 0.00023216975 -515.6377 0 255000 -515.6377 -515.6377 1.4686666e-06 1.2907159e-05 -1.8495787e-05 9.9946284e-06 -515.6377 0 255059 -515.6377 -515.6377 4.5581485e-07 -1.6013442e-06 2.5560446e-06 4.1274416e-07 -515.6377 0 Loop time of 1.03295 on 1 procs for 742 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.635818049 -515.637697859 -515.637697859 Force two-norm initial, final = 0.6404 2.42113e-09 Force max component initial, final = 0.485258 2.01952e-09 Final line search alpha, max atom move = 1 2.01952e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88199 | 0.88199 | 0.88199 | 0.0 | 85.39 Neigh | 0.031501 | 0.031501 | 0.031501 | 0.0 | 3.05 Comm | 0.040087 | 0.040087 | 0.040087 | 0.0 | 3.88 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.08 Other | | 0.07837 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255059 -515.69002 -515.69002 -83.640699 468.16424 -213.83744 -505.2489 -515.69002 0 255100 -515.69136 -515.69136 -17.216668 3.420262 -3.3674414 -51.702825 -515.69136 0 255200 -515.69146 -515.69146 -1.4993947 -1.7023351 -2.9109159 0.11506676 -515.69146 0 255300 -515.69146 -515.69146 -0.76070717 -0.45996822 -0.27654667 -1.5456066 -515.69146 0 255400 -515.69146 -515.69146 -0.22867099 -0.64775812 -0.29371365 0.25545878 -515.69146 0 255500 -515.69146 -515.69146 -0.52709616 -0.36136859 -0.37964726 -0.84027262 -515.69146 0 255542 -515.69146 -515.69146 -0.0034632772 0.015347942 0.046983003 -0.072720777 -515.69146 0 Loop time of 0.58554 on 1 procs for 483 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.690019088 -515.691463061 -515.691463061 Force two-norm initial, final = 0.591813 7.1331e-05 Force max component initial, final = 0.399157 5.7458e-05 Final line search alpha, max atom move = 1 5.7458e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47994 | 0.47994 | 0.47994 | 0.0 | 81.96 Neigh | 0.042589 | 0.042589 | 0.042589 | 0.0 | 7.27 Comm | 0.017439 | 0.017439 | 0.017439 | 0.0 | 2.98 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.08 Other | | 0.04497 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255542 -515.72995 -515.72995 -102.70472 377.96296 -324.79128 -361.28584 -515.72995 0 255600 -515.73073 -515.73073 -3.7301569 -5.1780889 -3.7052229 -2.307159 -515.73073 0 255700 -515.73076 -515.73076 -1.6188105 -3.3500743 -0.086668598 -1.4196887 -515.73076 0 255800 -515.73077 -515.73077 0.0095692596 -0.14825232 0.051617019 0.12534308 -515.73077 0 255900 -515.73077 -515.73077 0.039703812 0.034675611 0.044606263 0.039829562 -515.73077 0 256000 -515.73077 -515.73077 -0.011856827 -0.0034103971 -0.022586155 -0.0095739299 -515.73077 0 256031 -515.73077 -515.73077 0.011076075 0.019222746 0.00068487358 0.013320606 -515.73077 0 Loop time of 0.598172 on 1 procs for 489 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.729953131 -515.730766411 -515.730766411 Force two-norm initial, final = 0.499658 1.86078e-05 Force max component initial, final = 0.298556 1.51788e-05 Final line search alpha, max atom move = 1 1.51788e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4974 | 0.4974 | 0.4974 | 0.0 | 83.15 Neigh | 0.035817 | 0.035817 | 0.035817 | 0.0 | 5.99 Comm | 0.017742 | 0.017742 | 0.017742 | 0.0 | 2.97 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.08 Other | | 0.04662 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256031 -515.74547 -515.74547 -76.566585 207.32185 -339.5756 -97.446005 -515.74547 0 256100 -515.7456 -515.7456 1.470507 2.5749008 -9.8010484 11.637668 -515.7456 0 256200 -515.7456 -515.7456 0.20996545 0.093218136 0.10888387 0.42779434 -515.7456 0 256300 -515.7456 -515.7456 0.073293419 0.18139927 0.39781004 -0.35932905 -515.7456 0 256400 -515.7456 -515.7456 0.025099254 0.035279538 -0.0072028845 0.047221107 -515.7456 0 256423 -515.7456 -515.7456 -0.017844549 -0.020788538 -0.017164514 -0.015580596 -515.7456 0 Loop time of 0.584947 on 1 procs for 392 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.745472486 -515.745601879 -515.745601879 Force two-norm initial, final = 0.326707 3.56824e-05 Force max component initial, final = 0.268197 1.64156e-05 Final line search alpha, max atom move = 1 1.64156e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51462 | 0.51462 | 0.51462 | 0.0 | 87.98 Neigh | 0.017625 | 0.017625 | 0.017625 | 0.0 | 3.01 Comm | 0.013671 | 0.013671 | 0.013671 | 0.0 | 2.34 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.06 Other | | 0.03857 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256423 -515.72971 -515.72971 49.159289 121.69688 -281.84531 307.6263 -515.72971 0 256500 -515.73006 -515.73006 -10.489212 -9.2696295 -6.7136058 -15.484401 -515.73006 0 256600 -515.73007 -515.73007 0.69429416 0.61053041 -0.097699641 1.5700517 -515.73007 0 256700 -515.73008 -515.73008 0.56783061 -0.040245162 0.90291526 0.84082172 -515.73008 0 256800 -515.73008 -515.73008 0.7900887 2.5182285 2.90302 -3.0509825 -515.73008 0 256900 -515.73008 -515.73008 0.090573274 0.15868112 0.051102866 0.061935832 -515.73008 0 257000 -515.73008 -515.73008 -0.063932189 -0.068483711 -0.076114974 -0.04719788 -515.73008 0 257081 -515.73008 -515.73008 0.014522121 -0.064476336 0.055034227 0.053008472 -515.73008 0 Loop time of 1.33769 on 1 procs for 658 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.729712317 -515.730075558 -515.730075558 Force two-norm initial, final = 0.350525 8.72031e-05 Force max component initial, final = 0.242948 5.09209e-05 Final line search alpha, max atom move = 1 5.09209e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1254 | 1.1254 | 1.1254 | 0.0 | 84.13 Neigh | 0.021774 | 0.021774 | 0.021774 | 0.0 | 1.63 Comm | 0.056564 | 0.056564 | 0.056564 | 0.0 | 4.23 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.05 Other | | 0.1331 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257081 -515.68107 -515.68107 167.80391 94.991417 -215.68875 624.10905 -515.68107 0 257100 -515.68238 -515.68238 -36.530714 37.47559 -91.481669 -55.586062 -515.68238 0 257200 -515.68255 -515.68255 -15.249105 -24.070348 -14.591503 -7.0854644 -515.68255 0 257300 -515.68255 -515.68255 -0.27416874 -0.36939147 0.17144215 -0.6245569 -515.68255 0 257400 -515.68255 -515.68255 -0.40161766 -0.83949643 -0.92818775 0.56283119 -515.68255 0 257500 -515.68255 -515.68255 0.093904455 0.052378648 0.15426921 0.07506551 -515.68255 0 257600 -515.68255 -515.68255 0.0046337135 0.0090292764 -0.0033744122 0.0082462763 -515.68255 0 257700 -515.68255 -515.68255 0.00021148866 0.00018202154 0.00027425722 0.00017818722 -515.68255 0 257800 -515.68255 -515.68255 1.8637441e-05 1.8719216e-05 1.8840065e-05 1.8353042e-05 -515.68255 0 257900 -515.68255 -515.68255 -4.4313128e-08 -2.9223413e-08 -4.565353e-08 -5.8062443e-08 -515.68255 0 258000 -515.68255 -515.68255 -2.5766401e-09 -3.5238296e-09 -9.07767e-11 -4.1153141e-09 -515.68255 0 258067 -515.68255 -515.68255 9.2594176e-11 -5.253875e-11 6.2515227e-09 -5.9212014e-09 -515.68255 0 Loop time of 2.33268 on 1 procs for 986 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.681066166 -515.682554265 -515.682554265 Force two-norm initial, final = 0.553505 8.01566e-12 Force max component initial, final = 0.49292 4.93863e-12 Final line search alpha, max atom move = 1 4.93863e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9637 | 1.9637 | 1.9637 | 0.0 | 84.18 Neigh | 0.041354 | 0.041354 | 0.041354 | 0.0 | 1.77 Comm | 0.084789 | 0.084789 | 0.084789 | 0.0 | 3.63 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.05 Other | | 0.2415 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258067 -515.60437 -515.60437 291.51616 34.121951 -154.01639 994.44292 -515.60437 0 258100 -515.60781 -515.60781 -127.70108 -142.0022 -45.006414 -196.09462 -515.60781 0 258200 -515.60807 -515.60807 -1.8539477 -3.5440437 -1.3132299 -0.7045695 -515.60807 0 258300 -515.60807 -515.60807 -0.18981079 -0.079709822 -0.23351262 -0.25620993 -515.60807 0 258400 -515.60807 -515.60807 -0.039383926 -0.31246414 0.28939753 -0.095085165 -515.60807 0 258454 -515.60807 -515.60807 0.014418333 -0.077768785 0.009225196 0.11179859 -515.60807 0 Loop time of 0.731007 on 1 procs for 387 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.604374148 -515.608072323 -515.608072323 Force two-norm initial, final = 0.839512 0.000108884 Force max component initial, final = 0.785533 8.83022e-05 Final line search alpha, max atom move = 1 8.83022e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58739 | 0.58739 | 0.58739 | 0.0 | 80.35 Neigh | 0.08467 | 0.08467 | 0.08467 | 0.0 | 11.58 Comm | 0.017075 | 0.017075 | 0.017075 | 0.0 | 2.34 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.06 Other | | 0.04131 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 89 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258454 -515.51063 -515.51063 333.13534 -110.05416 -122.04699 1231.5072 -515.51063 0 258500 -515.51614 -515.51614 4.4475617 -12.442688 9.3730053 16.412368 -515.51614 0 258600 -515.51634 -515.51634 -6.4222284 -7.421909 -9.0791502 -2.765626 -515.51634 0 258700 -515.51634 -515.51634 -5.4347839 -7.3379977 -4.5969542 -4.3693997 -515.51634 0 258800 -515.51635 -515.51635 0.60960776 0.94809075 0.68304694 0.1976856 -515.51635 0 258900 -515.51635 -515.51635 0.0055091305 0.0098099252 0.0058413195 0.00087614681 -515.51635 0 259000 -515.51635 -515.51635 -0.00048615745 -0.0006242039 -0.00047403247 -0.00036023596 -515.51635 0 259100 -515.51635 -515.51635 3.9571003e-05 6.4601098e-05 4.6309816e-05 7.8020947e-06 -515.51635 0 259200 -515.51635 -515.51635 -1.6097818e-06 -2.6035685e-06 -5.573205e-07 -1.6684564e-06 -515.51635 0 259300 -515.51635 -515.51635 -9.7340658e-09 -1.4657092e-08 -1.4214389e-08 -3.3071696e-10 -515.51635 0 259383 -515.51635 -515.51635 1.274433e-09 -1.0054345e-09 2.1151821e-09 2.7135513e-09 -515.51635 0 Loop time of 1.63338 on 1 procs for 929 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.510627244 -515.516345752 -515.516345752 Force two-norm initial, final = 1.03893 5.00428e-12 Force max component initial, final = 0.973056 2.14374e-12 Final line search alpha, max atom move = 1 2.14374e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3754 | 1.3754 | 1.3754 | 0.0 | 84.21 Neigh | 0.025104 | 0.025104 | 0.025104 | 0.0 | 1.54 Comm | 0.067764 | 0.067764 | 0.067764 | 0.0 | 4.15 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.06 Other | | 0.164 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259383 -515.40889 -515.40889 342.69094 -217.29749 -101.75055 1347.1209 -515.40889 0 259400 -515.41482 -515.41482 -232.28082 -18.273099 -273.40735 -405.16201 -515.41482 0 259500 -515.41549 -515.41549 6.0201177 5.9438128 8.8334647 3.2830757 -515.41549 0 259600 -515.41549 -515.41549 0.31835121 0.34853733 0.3148826 0.2916337 -515.41549 0 259700 -515.41549 -515.41549 -0.009570751 0.061424131 0.035477044 -0.12561343 -515.41549 0 259800 -515.41549 -515.41549 -0.020837022 -0.03387142 -0.015637052 -0.013002595 -515.41549 0 259900 -515.41549 -515.41549 -0.0020426288 -0.0025359221 -0.00046805994 -0.0031239043 -515.41549 0 260000 -515.41549 -515.41549 0.00052084098 0.00090305462 -9.2125323e-05 0.00075159366 -515.41549 0 260100 -515.41549 -515.41549 -2.9452878e-06 -1.3331186e-05 7.2834159e-06 -2.7880932e-06 -515.41549 0 260200 -515.41549 -515.41549 3.4541048e-07 4.2339969e-07 -4.837732e-08 6.6120906e-07 -515.41549 0 260261 -515.41549 -515.41549 3.4068983e-09 7.3642788e-09 -4.9501486e-09 7.8065647e-09 -515.41549 0 Loop time of 1.77379 on 1 procs for 878 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.408893596 -515.415487884 -515.415487884 Force two-norm initial, final = 1.14698 1.07067e-11 Force max component initial, final = 1.06475 6.1693e-12 Final line search alpha, max atom move = 1 6.1693e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5525 | 1.5525 | 1.5525 | 0.0 | 87.52 Neigh | 0.041979 | 0.041979 | 0.041979 | 0.0 | 2.37 Comm | 0.030164 | 0.030164 | 0.030164 | 0.0 | 1.70 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.05 Other | | 0.1481 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260261 -515.30474 -515.30474 373.16257 -246.44835 -50.389291 1416.3254 -515.30474 0 260300 -515.31162 -515.31162 -29.826887 81.535637 -83.684659 -87.33164 -515.31162 0 260400 -515.31184 -515.31184 -39.05096 -46.451239 -46.524881 -24.17676 -515.31184 0 260500 -515.31185 -515.31185 1.2905382 2.3914632 0.34540568 1.1347458 -515.31185 0 260600 -515.31185 -515.31185 0.10784285 -0.28353965 0.48665783 0.12041037 -515.31185 0 260700 -515.31185 -515.31185 0.0011321461 -0.0051026745 0.0042892514 0.0042098613 -515.31185 0 260800 -515.31185 -515.31185 -2.9711487e-05 -0.000475 0.00032355471 6.2310829e-05 -515.31185 0 260823 -515.31185 -515.31185 6.7642739e-05 -0.00012708494 0.0006096259 -0.00027961274 -515.31185 0 Loop time of 1.32753 on 1 procs for 562 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.304738975 -515.311848461 -515.311848461 Force two-norm initial, final = 1.20641 5.42306e-07 Force max component initial, final = 1.11978 4.82115e-07 Final line search alpha, max atom move = 1 4.82115e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.07 | 1.07 | 1.07 | 0.0 | 80.60 Neigh | 0.11734 | 0.11734 | 0.11734 | 0.0 | 8.84 Comm | 0.028655 | 0.028655 | 0.028655 | 0.0 | 2.16 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.04 Other | | 0.1108 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260823 -515.20595 -515.20595 430.33471 -162.5597 -28.770125 1482.334 -515.20595 0 260900 -515.21327 -515.21327 -22.642835 -68.741924 -35.820456 36.633876 -515.21327 0 261000 -515.21331 -515.21331 -6.8822064 -6.330285 -1.0833449 -13.232989 -515.21331 0 261100 -515.21331 -515.21331 6.1350236 9.3140018 2.230295 6.8607739 -515.21331 0 261200 -515.21331 -515.21331 -0.062494345 -0.33517428 -0.093585612 0.24127685 -515.21331 0 261300 -515.21331 -515.21331 -0.047101518 -0.070495812 0.025042505 -0.095851245 -515.21331 0 261400 -515.21331 -515.21331 -0.029186222 -0.055452344 -0.0066975885 -0.025408733 -515.21331 0 261500 -515.21331 -515.21331 -0.011809387 -0.012390583 -0.0019121196 -0.02112546 -515.21331 0 261600 -515.21331 -515.21331 -1.8408635e-05 0.00017145913 -0.00014492829 -8.1756743e-05 -515.21331 0 261700 -515.21331 -515.21331 5.3041689e-08 -5.3664373e-08 3.5116472e-08 1.7767297e-07 -515.21331 0 261777 -515.21331 -515.21331 2.0085128e-09 -5.5545974e-09 1.827741e-09 9.7523949e-09 -515.21331 0 Loop time of 1.63637 on 1 procs for 954 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.205950613 -515.213313935 -515.213313935 Force two-norm initial, final = 1.24624 9.78258e-12 Force max component initial, final = 1.17233 7.71206e-12 Final line search alpha, max atom move = 1 7.71206e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.391 | 1.391 | 1.391 | 0.0 | 85.00 Neigh | 0.074845 | 0.074845 | 0.074845 | 0.0 | 4.57 Comm | 0.04842 | 0.04842 | 0.04842 | 0.0 | 2.96 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.06 Other | | 0.1209 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261777 -515.11804 -515.11804 416.92892 -205.44209 19.502329 1436.7265 -515.11804 0 261800 -515.12415 -515.12415 17.668506 -57.663389 16.901183 93.767724 -515.12415 0 261900 -515.12469 -515.12469 2.2241671 3.18577 3.5602134 -0.073482081 -515.12469 0 262000 -515.12469 -515.12469 -3.7040998 -4.4808702 -4.9857871 -1.6456421 -515.12469 0 262100 -515.12469 -515.12469 -0.0069853871 -0.00011068821 0.057735483 -0.078580956 -515.12469 0 262200 -515.12469 -515.12469 0.0091620523 0.011547835 0.0065592517 0.00937907 -515.12469 0 262289 -515.12469 -515.12469 -6.130834e-05 -3.0858216e-05 7.847642e-05 -0.00023154323 -515.12469 0 Loop time of 0.888329 on 1 procs for 512 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.118039296 -515.124691832 -515.124691832 Force two-norm initial, final = 1.20836 5.14984e-07 Force max component initial, final = 1.13668 1.83172e-07 Final line search alpha, max atom move = 1 1.83172e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76031 | 0.76031 | 0.76031 | 0.0 | 85.59 Neigh | 0.044581 | 0.044581 | 0.044581 | 0.0 | 5.02 Comm | 0.021878 | 0.021878 | 0.021878 | 0.0 | 2.46 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.07 Other | | 0.06087 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262289 -515.04344 -515.04344 384.27987 -231.80158 53.774007 1330.8672 -515.04344 0 262300 -515.0478 -515.0478 -35.686786 -47.225356 0.79919778 -60.6342 -515.0478 0 262400 -515.04887 -515.04887 52.221596 57.259303 44.287466 55.118018 -515.04887 0 262500 -515.04889 -515.04889 0.24841911 -1.5102159 3.2925356 -1.0370624 -515.04889 0 262600 -515.0489 -515.0489 0.058581263 0.082045588 -0.094741442 0.18843964 -515.0489 0 262700 -515.0489 -515.0489 0.0056704144 0.0034456796 0.014544614 -0.00097905056 -515.0489 0 262800 -515.0489 -515.0489 -0.0041381552 -0.0075926284 0.0016779088 -0.0064997459 -515.0489 0 262900 -515.0489 -515.0489 -3.8644714e-06 -4.0274649e-06 -8.2030738e-06 6.3712451e-07 -515.0489 0 263000 -515.0489 -515.0489 8.0237678e-09 -1.4491215e-07 1.5060219e-07 1.838127e-08 -515.0489 0 263100 -515.0489 -515.0489 6.9461926e-10 -9.6547874e-10 1.2712625e-08 -9.6632881e-09 -515.0489 0 263199 -515.0489 -515.0489 6.7280634e-09 2.3391313e-09 7.4061813e-09 1.0438878e-08 -515.0489 0 Loop time of 1.35919 on 1 procs for 910 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.043442985 -515.048895401 -515.048895401 Force two-norm initial, final = 1.12136 1.22773e-11 Force max component initial, final = 1.05333 8.26125e-12 Final line search alpha, max atom move = 1 8.26125e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1558 | 1.1558 | 1.1558 | 0.0 | 85.03 Neigh | 0.035533 | 0.035533 | 0.035533 | 0.0 | 2.61 Comm | 0.062985 | 0.062985 | 0.062985 | 0.0 | 4.63 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.07 Other | | 0.1037 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263199 -514.98179 -514.98179 280.4779 -299.90428 9.7190108 1131.619 -514.98179 0 263200 -514.98201 -514.98201 -281.80151 -338.58573 -264.61757 -242.20124 -514.98201 0 263300 -514.98565 -514.98565 3.2224066 0.540969 -0.36141829 9.4876692 -514.98565 0 263400 -514.98565 -514.98565 -0.91227068 -0.10086162 -1.925046 -0.71090441 -514.98565 0 263500 -514.98565 -514.98565 0.084415484 0.20895576 0.7146289 -0.67033821 -514.98565 0 263600 -514.98565 -514.98565 -0.11048924 -0.15415292 -0.093948115 -0.083366667 -514.98565 0 263641 -514.98565 -514.98565 -0.069895502 -0.079087574 -0.004312977 -0.12628595 -514.98565 0 Loop time of 0.782735 on 1 procs for 442 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.981787787 -514.98565252 -514.98565252 Force two-norm initial, final = 0.968302 0.000134219 Force max component initial, final = 0.895941 9.99753e-05 Final line search alpha, max atom move = 1 9.99753e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.661 | 0.661 | 0.661 | 0.0 | 84.45 Neigh | 0.037019 | 0.037019 | 0.037019 | 0.0 | 4.73 Comm | 0.033192 | 0.033192 | 0.033192 | 0.0 | 4.24 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.06 Other | | 0.05091 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263641 -514.93293 -514.93293 228.2896 -200.57913 -19.242126 904.69006 -514.93293 0 263700 -514.93527 -514.93527 -0.42973267 2.8653878 -4.6408032 0.4862173 -514.93527 0 263800 -514.93531 -514.93531 -2.3868761 -6.8847187 -6.9169639 6.6410542 -514.93531 0 263900 -514.93531 -514.93531 -2.6403899 -3.3377178 -2.8018526 -1.7815993 -514.93531 0 264000 -514.93531 -514.93531 0.024069464 -0.11378628 0.13363105 0.052363617 -514.93531 0 264100 -514.93531 -514.93531 -0.0045995857 -0.0018511366 -0.001174817 -0.010772804 -514.93531 0 264200 -514.93531 -514.93531 -0.0024067315 0.0062783824 -0.0069632809 -0.0065352961 -514.93531 0 264300 -514.93531 -514.93531 -0.0025847578 -0.0010174404 -0.0087842744 0.0020474414 -514.93531 0 264400 -514.93531 -514.93531 1.7099491e-06 -0.00013958729 0.00013698711 7.7300273e-06 -514.93531 0 264437 -514.93531 -514.93531 -4.3182967e-07 -4.0476693e-07 -4.7757971e-07 -4.1314237e-07 -514.93531 0 Loop time of 1.26506 on 1 procs for 796 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.932934057 -514.935306833 -514.935306833 Force two-norm initial, final = 0.768379 1.24227e-09 Force max component initial, final = 0.71646 3.78277e-10 Final line search alpha, max atom move = 1 3.78277e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0824 | 1.0824 | 1.0824 | 0.0 | 85.56 Neigh | 0.03934 | 0.03934 | 0.03934 | 0.0 | 3.11 Comm | 0.030786 | 0.030786 | 0.030786 | 0.0 | 2.43 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.07 Other | | 0.1114 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264437 -514.8963 -514.8963 131.20414 -163.35271 -63.858469 620.82359 -514.8963 0 264500 -514.89752 -514.89752 -16.743555 -9.1074931 -7.6514348 -33.471738 -514.89752 0 264600 -514.89754 -514.89754 -0.23861553 -3.0381816 -0.021878865 2.3442139 -514.89754 0 264700 -514.89754 -514.89754 -0.0099008198 0.17944397 -0.25571676 0.046570329 -514.89754 0 264800 -514.89754 -514.89754 -0.011287919 -0.037650623 -0.062012568 0.065799434 -514.89754 0 264900 -514.89754 -514.89754 5.4835189e-05 0.00014036361 -8.0770312e-05 0.00010491227 -514.89754 0 265000 -514.89754 -514.89754 7.1983769e-07 1.0182829e-06 6.7911167e-07 4.621185e-07 -514.89754 0 265094 -514.89754 -514.89754 -1.0530651e-09 -1.8125739e-09 -1.7306732e-09 3.8405174e-10 -514.89754 0 Loop time of 1.13143 on 1 procs for 657 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.896296914 -514.89754113 -514.89754113 Force two-norm initial, final = 0.538216 3.11871e-12 Force max component initial, final = 0.491741 1.43592e-12 Final line search alpha, max atom move = 1 1.43592e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99725 | 0.99725 | 0.99725 | 0.0 | 88.14 Neigh | 0.029708 | 0.029708 | 0.029708 | 0.0 | 2.63 Comm | 0.026019 | 0.026019 | 0.026019 | 0.0 | 2.30 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.07 Other | | 0.07753 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265094 -514.87147 -514.87147 65.625099 -116.53986 -75.793536 389.20869 -514.87147 0 265100 -514.87188 -514.87188 11.787433 15.466989 35.021481 -15.126173 -514.87188 0 265200 -514.872 -514.872 -1.1355219 3.5727942 -6.6142053 -0.36515478 -514.872 0 265300 -514.872 -514.872 -0.40012521 -0.34156636 -0.50054049 -0.35826879 -514.872 0 265400 -514.872 -514.872 -0.0088138253 -0.013107709 -0.0023736294 -0.010960137 -514.872 0 265500 -514.872 -514.872 6.1227839e-06 2.7280172e-06 8.3716126e-06 7.2687218e-06 -514.872 0 265600 -514.872 -514.872 -1.3265615e-08 -9.4714366e-09 -1.6245202e-08 -1.4080206e-08 -514.872 0 265606 -514.872 -514.872 -4.8229017e-09 7.379785e-09 -2.6959019e-09 -1.9152588e-08 -514.872 0 Loop time of 1.0531 on 1 procs for 512 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.871467739 -514.872002913 -514.872002913 Force two-norm initial, final = 0.346013 3.1511e-11 Force max component initial, final = 0.308316 1.51712e-11 Final line search alpha, max atom move = 1 1.51712e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88729 | 0.88729 | 0.88729 | 0.0 | 84.25 Neigh | 0.057685 | 0.057685 | 0.057685 | 0.0 | 5.48 Comm | 0.04712 | 0.04712 | 0.04712 | 0.0 | 4.47 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.06 Other | | 0.06025 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265606 -514.85883 -514.85883 39.626639 -33.062859 -54.36949 206.31227 -514.85883 0 265700 -514.85899 -514.85899 -1.0210061 -1.175792 -0.93950429 -0.947722 -514.85899 0 265800 -514.85899 -514.85899 0.53112078 0.16062655 0.21508771 1.2176481 -514.85899 0 265900 -514.85899 -514.85899 -0.056241093 -0.064293639 -0.032607868 -0.071821772 -514.85899 0 266000 -514.85899 -514.85899 -0.0028472042 -0.0035565531 -0.0034257988 -0.0015592608 -514.85899 0 266056 -514.85899 -514.85899 1.3868012e-08 -1.482972e-07 2.3338308e-06 -2.1439296e-06 -514.85899 0 Loop time of 0.585408 on 1 procs for 450 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.85883478 -514.858986253 -514.858986253 Force two-norm initial, final = 0.180868 5.7665e-09 Force max component initial, final = 0.163443 1.84899e-09 Final line search alpha, max atom move = 1 1.84899e-09 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48318 | 0.48318 | 0.48318 | 0.0 | 82.54 Neigh | 0.014713 | 0.014713 | 0.014713 | 0.0 | 2.51 Comm | 0.015272 | 0.015272 | 0.015272 | 0.0 | 2.61 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.07 Other | | 0.07172 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266056 -514.8587 -514.8587 -1.6696972 40.653526 -45.949706 0.28708842 -514.8587 0 266100 -514.85871 -514.85871 -0.10744782 -0.05179843 -0.13277127 -0.13777375 -514.85871 0 266200 -514.85871 -514.85871 0.12573704 0.25881197 0.33639961 -0.21800046 -514.85871 0 266300 -514.85871 -514.85871 -0.0026466719 0.00096832052 -0.03523726 0.026328924 -514.85871 0 266400 -514.85871 -514.85871 -0.00052300524 0.00016742824 0.002774316 -0.0045107599 -514.85871 0 266500 -514.85871 -514.85871 -1.4639659e-08 -2.8938507e-07 -4.2036318e-07 6.6582928e-07 -514.85871 0 266600 -514.85871 -514.85871 7.9415982e-10 1.5209077e-09 1.6537186e-09 -7.921468e-10 -514.85871 0 266618 -514.85871 -514.85871 1.7410644e-09 1.9578738e-09 -7.6235664e-10 4.0276759e-09 -514.85871 0 Loop time of 0.726941 on 1 procs for 562 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.858696256 -514.858706484 -514.858706484 Force two-norm initial, final = 0.0508865 3.96814e-12 Force max component initial, final = 0.0364031 3.19088e-12 Final line search alpha, max atom move = 1 3.19088e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64894 | 0.64894 | 0.64894 | 0.0 | 89.27 Neigh | 0.0018699 | 0.0018699 | 0.0018699 | 0.0 | 0.26 Comm | 0.017529 | 0.017529 | 0.017529 | 0.0 | 2.41 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.08 Other | | 0.0579 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266618 -514.87102 -514.87102 -41.915113 113.91253 -37.569243 -202.08863 -514.87102 0 266700 -514.87116 -514.87116 3.6072192 4.3798449 3.1679111 3.2739018 -514.87116 0 266800 -514.87116 -514.87116 -0.97765251 -1.2708239 0.91303532 -2.575169 -514.87116 0 266900 -514.87116 -514.87116 0.03453632 0.088314239 0.086738283 -0.071443563 -514.87116 0 267000 -514.87116 -514.87116 -0.0046818733 0.0002078753 -0.0081929975 -0.0060604977 -514.87116 0 267100 -514.87116 -514.87116 5.8590158e-06 5.8815684e-06 5.9312855e-06 5.7641934e-06 -514.87116 0 267200 -514.87116 -514.87116 2.166874e-08 -7.3812456e-08 2.0063419e-07 -6.1815517e-08 -514.87116 0 267300 -514.87116 -514.87116 -2.0684478e-09 -6.8907e-09 -2.2472048e-09 2.9325615e-09 -514.87116 0 267370 -514.87116 -514.87116 9.0906738e-10 9.5790125e-10 -9.9009902e-10 2.7593999e-09 -514.87116 0 Loop time of 0.980949 on 1 procs for 752 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.87101589 -514.87115795 -514.87115795 Force two-norm initial, final = 0.194187 2.79552e-12 Force max component initial, final = 0.160102 2.18615e-12 Final line search alpha, max atom move = 1 2.18615e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.853 | 0.853 | 0.853 | 0.0 | 86.96 Neigh | 0.022082 | 0.022082 | 0.022082 | 0.0 | 2.25 Comm | 0.026164 | 0.026164 | 0.026164 | 0.0 | 2.67 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.08 Other | | 0.07869 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267370 -514.89566 -514.89566 -79.058085 187.26973 -28.511449 -395.93254 -514.89566 0 267400 -514.89617 -514.89617 -2.5244771 0.40750833 -2.8112944 -5.1696453 -514.89617 0 267500 -514.89619 -514.89619 -1.6726781 -2.6724581 -5.5204888 3.1749127 -514.89619 0 267600 -514.89619 -514.89619 0.52606434 3.4303796 0.28449431 -2.1366809 -514.89619 0 267700 -514.89619 -514.89619 0.0089173859 -0.8688965 0.65691851 0.23873014 -514.89619 0 267800 -514.89619 -514.89619 -0.014896471 -0.0096270788 -0.010478658 -0.024583675 -514.89619 0 267900 -514.89619 -514.89619 -0.00023328261 -0.0012779089 -0.001032048 0.0016101091 -514.89619 0 268000 -514.89619 -514.89619 4.2849471e-05 6.8388182e-05 1.5129893e-05 4.5030339e-05 -514.89619 0 268100 -514.89619 -514.89619 -1.5233156e-07 -2.3188895e-07 1.2167448e-06 -1.4418505e-06 -514.89619 0 268200 -514.89619 -514.89619 5.5370615e-08 9.1448881e-08 8.380354e-08 -9.1405771e-09 -514.89619 0 268300 -514.89619 -514.89619 7.3729279e-09 1.3623452e-08 5.8902573e-09 2.6050745e-09 -514.89619 0 268400 -514.89619 -514.89619 1.7586867e-09 -7.5193218e-10 1.7957848e-09 4.2322075e-09 -514.89619 0 268406 -514.89619 -514.89619 -5.8477896e-10 9.7285657e-10 -1.6616587e-09 -1.0655347e-09 -514.89619 0 Loop time of 2.08894 on 1 procs for 1036 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.895655471 -514.896189673 -514.896189673 Force two-norm initial, final = 0.363796 2.11115e-12 Force max component initial, final = 0.313661 1.31633e-12 Final line search alpha, max atom move = 1 1.31633e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8037 | 1.8037 | 1.8037 | 0.0 | 86.34 Neigh | 0.017914 | 0.017914 | 0.017914 | 0.0 | 0.86 Comm | 0.067406 | 0.067406 | 0.067406 | 0.0 | 3.23 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.06 Other | | 0.1985 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268406 -514.93229 -514.93229 -105.6921 269.80128 -17.704499 -569.17309 -514.93229 0 268500 -514.93342 -514.93342 3.2246235 -1.6835424 8.9185256 2.4388871 -514.93342 0 268600 -514.93343 -514.93343 0.3164476 -1.413741 0.16643213 2.1966517 -514.93343 0 268700 -514.93343 -514.93343 -0.13185035 -0.10714952 -0.30948552 0.021083987 -514.93343 0 268800 -514.93343 -514.93343 0.0041762383 -0.063636729 -0.076731464 0.15289691 -514.93343 0 268900 -514.93343 -514.93343 0.00020534579 0.00012318494 0.00027515754 0.00021769489 -514.93343 0 269000 -514.93343 -514.93343 8.7150047e-06 2.7356674e-05 3.5937666e-06 -4.8054268e-06 -514.93343 0 269100 -514.93343 -514.93343 -3.1791333e-08 5.5557569e-08 -1.5622006e-08 -1.3530956e-07 -514.93343 0 269200 -514.93343 -514.93343 -6.9941199e-09 -2.6013024e-09 4.3536614e-09 -2.2734719e-08 -514.93343 0 269300 -514.93343 -514.93343 -5.6434972e-09 -2.6245525e-09 -3.7287738e-09 -1.0577165e-08 -514.93343 0 269367 -514.93343 -514.93343 -1.7496257e-09 -4.3250018e-09 -4.7351678e-10 -4.5035868e-10 -514.93343 0 Loop time of 1.47686 on 1 procs for 961 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.932287365 -514.933426204 -514.933426204 Force two-norm initial, final = 0.523078 3.86219e-12 Force max component initial, final = 0.450872 3.42536e-12 Final line search alpha, max atom move = 1 3.42536e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.228 | 1.228 | 1.228 | 0.0 | 83.15 Neigh | 0.030103 | 0.030103 | 0.030103 | 0.0 | 2.04 Comm | 0.036647 | 0.036647 | 0.036647 | 0.0 | 2.48 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.07 Other | | 0.1809 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269367 -514.98034 -514.98034 -168.64454 278.88053 -7.2612401 -777.55289 -514.98034 0 269400 -514.98232 -514.98232 -0.30219645 63.86648 0.11554899 -64.888619 -514.98232 0 269500 -514.98239 -514.98239 0.56850499 0.28735757 1.3535731 0.06458433 -514.98239 0 269600 -514.98239 -514.98239 -0.43172729 2.9077759 -1.8031969 -2.3997608 -514.98239 0 269700 -514.98239 -514.98239 -0.036197017 -0.03839195 -0.043842934 -0.026356167 -514.98239 0 269800 -514.98239 -514.98239 -0.00071589772 -0.0013525521 0.00031133859 -0.0011064796 -514.98239 0 269900 -514.98239 -514.98239 -4.9144512e-05 -0.00014775176 -9.0275104e-05 9.0593326e-05 -514.98239 0 269959 -514.98239 -514.98239 3.5084244e-07 9.0485213e-08 1.7388433e-07 7.8815779e-07 -514.98239 0 Loop time of 0.882605 on 1 procs for 592 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.980341545 -514.982394849 -514.982394849 Force two-norm initial, final = 0.686075 2.09948e-09 Force max component initial, final = 0.615881 6.24329e-10 Final line search alpha, max atom move = 1 6.24329e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73322 | 0.73322 | 0.73322 | 0.0 | 83.07 Neigh | 0.032108 | 0.032108 | 0.032108 | 0.0 | 3.64 Comm | 0.035434 | 0.035434 | 0.035434 | 0.0 | 4.01 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.07 Other | | 0.08106 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269959 -515.04046 -515.04046 -226.2388 288.11115 17.222663 -984.05022 -515.04046 0 270000 -515.04355 -515.04355 38.707963 -71.058547 67.980878 119.20156 -515.04355 0 270100 -515.04366 -515.04366 7.1249526 8.5213633 8.7764067 4.0770877 -515.04366 0 270200 -515.04367 -515.04367 -0.69737955 0.09972887 -1.069053 -1.1228146 -515.04367 0 270300 -515.04367 -515.04367 -0.91898891 -1.1785451 -1.0193491 -0.55907256 -515.04367 0 270400 -515.04367 -515.04367 -0.32262418 0.43814091 -0.6068943 -0.79911916 -515.04367 0 270500 -515.04367 -515.04367 -0.070758504 0.054808993 -0.14233473 -0.12474977 -515.04367 0 270600 -515.04367 -515.04367 -0.0072893582 0.17230894 -0.10229465 -0.091882361 -515.04367 0 270700 -515.04367 -515.04367 -9.5982752e-05 -6.7401327e-05 -1.2885738e-05 -0.00020766119 -515.04367 0 270800 -515.04367 -515.04367 2.4364076e-07 2.3703054e-07 2.4434098e-07 2.4955076e-07 -515.04367 0 270900 -515.04367 -515.04367 1.2416128e-08 1.7968426e-08 7.5252713e-09 1.1754687e-08 -515.04367 0 271000 -515.04367 -515.04367 4.4792616e-09 2.9267436e-09 7.1775642e-09 3.3334768e-09 -515.04367 0 271100 -515.04367 -515.04367 -6.2697741e-10 -3.7060983e-09 2.5009982e-10 1.5750663e-09 -515.04367 0 271110 -515.04367 -515.04367 -9.3820171e-09 -1.3904017e-08 -5.4329473e-09 -8.8090868e-09 -515.04367 0 Loop time of 2.31113 on 1 procs for 1151 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.040461077 -515.04366683 -515.04366683 Force two-norm initial, final = 0.850187 1.38595e-11 Force max component initial, final = 0.779329 1.10079e-11 Final line search alpha, max atom move = 1 1.10079e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9471 | 1.9471 | 1.9471 | 0.0 | 84.25 Neigh | 0.076164 | 0.076164 | 0.076164 | 0.0 | 3.30 Comm | 0.04724 | 0.04724 | 0.04724 | 0.0 | 2.04 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.05 Other | | 0.2391 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271110 -515.11371 -515.11371 -385.46406 171.52079 -46.598274 -1281.3147 -515.11371 0 271200 -515.11879 -515.11879 28.230819 19.752978 44.357971 20.581506 -515.11879 0 271300 -515.11891 -515.11891 -2.3875065 -3.1918103 -0.33998363 -3.6307256 -515.11891 0 271400 -515.11891 -515.11891 -0.90916798 -0.19412455 -1.8493796 -0.68399981 -515.11891 0 271500 -515.11891 -515.11891 2.4701318 4.083448 3.1734724 0.15347499 -515.11891 0 271600 -515.11891 -515.11891 0.36350232 -0.12464718 0.98099809 0.23415607 -515.11891 0 271700 -515.11891 -515.11891 0.03727849 0.0068785375 0.046110503 0.058846429 -515.11891 0 271797 -515.11891 -515.11891 0.0051580968 0.013877965 0.010146599 -0.0085502734 -515.11891 0 Loop time of 1.79069 on 1 procs for 687 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.113708732 -515.118910769 -515.118910769 Force two-norm initial, final = 1.06801 1.87103e-05 Force max component initial, final = 1.01455 1.09837e-05 Final line search alpha, max atom move = 1 1.09837e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3983 | 1.3983 | 1.3983 | 0.0 | 78.09 Neigh | 0.15884 | 0.15884 | 0.15884 | 0.0 | 8.87 Comm | 0.07218 | 0.07218 | 0.07218 | 0.0 | 4.03 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.04 Other | | 0.1605 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271797 -515.20421 -515.20421 -513.48507 30.814493 -51.591666 -1519.678 -515.20421 0 271800 -515.2053 -515.2053 452.07033 -446.1725 -145.26407 1947.6476 -515.2053 0 271900 -515.21131 -515.21131 -24.191377 -52.371192 -13.983446 -6.2194945 -515.21131 0 272000 -515.21132 -515.21132 2.5197855 3.8919344 4.4785997 -0.81117753 -515.21132 0 272100 -515.21132 -515.21132 -0.95773692 0.496191 -1.018675 -2.3507268 -515.21132 0 272200 -515.21133 -515.21133 -0.93192467 0.047971175 -2.3679197 -0.47582549 -515.21133 0 272300 -515.21133 -515.21133 -0.32485621 -0.34902926 -0.29683096 -0.3287084 -515.21133 0 272400 -515.21133 -515.21133 -0.00014393659 0.0024115213 -0.0014289563 -0.0014143748 -515.21133 0 272500 -515.21133 -515.21133 -0.00027561654 -8.2095156e-05 -0.00038532711 -0.00035942736 -515.21133 0 272600 -515.21133 -515.21133 3.3438649e-08 1.8071187e-08 -6.6739105e-08 1.4898386e-07 -515.21133 0 272639 -515.21133 -515.21133 -1.0545461e-08 -6.9060718e-09 -1.1066989e-08 -1.3663322e-08 -515.21133 0 Loop time of 1.98951 on 1 procs for 842 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.20420689 -515.211325763 -515.211325763 Force two-norm initial, final = 1.25246 1.7352e-11 Force max component initial, final = 1.20286 1.08155e-11 Final line search alpha, max atom move = 1 1.08155e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6585 | 1.6585 | 1.6585 | 0.0 | 83.36 Neigh | 0.0794 | 0.0794 | 0.0794 | 0.0 | 3.99 Comm | 0.073739 | 0.073739 | 0.073739 | 0.0 | 3.71 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.05 Other | | 0.1768 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272639 -515.31196 -515.31196 -510.479 23.958122 -7.1385204 -1548.2566 -515.31196 0 272700 -515.31941 -515.31941 -104.35984 -37.774957 -119.98312 -155.32143 -515.31941 0 272800 -515.31976 -515.31976 -18.550811 -24.264231 -29.249689 -2.1385135 -515.31976 0 272900 -515.31976 -515.31976 -0.67140177 2.6376948 -0.60458195 -4.0473181 -515.31976 0 273000 -515.31976 -515.31976 0.13305071 2.1877289 3.6174248 -5.4060016 -515.31976 0 273100 -515.31976 -515.31976 -0.029601749 0.0031016151 -0.056195488 -0.035711373 -515.31976 0 273200 -515.31976 -515.31976 0.00080520069 0.0011126409 0.00031623654 0.00098672462 -515.31976 0 273300 -515.31976 -515.31976 -0.00014433529 -0.00016412633 -0.00014986484 -0.00011901469 -515.31976 0 273400 -515.31976 -515.31976 -4.0669543e-08 -3.360784e-08 -4.4069008e-08 -4.4331782e-08 -515.31976 0 273500 -515.31976 -515.31976 5.2965053e-09 6.1004726e-09 1.1406698e-08 -1.6176547e-09 -515.31976 0 273544 -515.31976 -515.31976 1.574859e-09 2.4585937e-09 2.666371e-09 -4.003878e-10 -515.31976 0 Loop time of 1.53933 on 1 procs for 905 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.311956068 -515.319761034 -515.319761034 Force two-norm initial, final = 1.27965 3.9712e-12 Force max component initial, final = 1.22491 2.10851e-12 Final line search alpha, max atom move = 1 2.10851e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3524 | 1.3524 | 1.3524 | 0.0 | 87.86 Neigh | 0.049313 | 0.049313 | 0.049313 | 0.0 | 3.20 Comm | 0.052106 | 0.052106 | 0.052106 | 0.0 | 3.38 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.06 Other | | 0.08437 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273544 -515.43146 -515.43146 -455.82959 126.4991 -3.1466298 -1490.8412 -515.43146 0 273600 -515.43887 -515.43887 -53.507693 -29.441823 -86.32355 -44.757706 -515.43887 0 273700 -515.43913 -515.43913 20.059872 33.473262 10.505548 16.200805 -515.43913 0 273800 -515.43913 -515.43913 -0.41304145 -2.8144983 -1.3947911 2.970165 -515.43913 0 273900 -515.43913 -515.43913 0.0063394937 -0.074144067 0.089338137 0.003824411 -515.43913 0 274000 -515.43913 -515.43913 -0.00049917508 -0.00044714048 -0.00059334706 -0.0004570377 -515.43913 0 274100 -515.43913 -515.43913 3.3849854e-09 2.0557895e-07 -1.0128252e-07 -9.4141475e-08 -515.43913 0 274159 -515.43913 -515.43913 4.6842555e-08 -5.7636078e-08 2.0279885e-07 -4.6351089e-09 -515.43913 0 Loop time of 1.49869 on 1 procs for 615 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.431459432 -515.439134614 -515.439134614 Force two-norm initial, final = 1.24118 1.6716e-10 Force max component initial, final = 1.17895 1.60309e-10 Final line search alpha, max atom move = 1 1.60309e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3384 | 1.3384 | 1.3384 | 0.0 | 89.31 Neigh | 0.060873 | 0.060873 | 0.060873 | 0.0 | 4.06 Comm | 0.02315 | 0.02315 | 0.02315 | 0.0 | 1.54 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.04 Other | | 0.07549 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274159 -515.55415 -515.55415 -356.99273 245.44345 37.837803 -1354.2594 -515.55415 0 274200 -515.56057 -515.56057 94.835658 379.07598 -150.9991 56.430098 -515.56057 0 274300 -515.56084 -515.56084 -0.66616698 1.3717294 0.025663939 -3.3958943 -515.56084 0 274400 -515.56084 -515.56084 -4.264675 -5.1434609 -2.8479906 -4.8025736 -515.56084 0 274500 -515.56084 -515.56084 -0.1171298 0.24092169 0.32254723 -0.91485831 -515.56084 0 274600 -515.56084 -515.56084 -0.029442426 0.035085232 -0.020653901 -0.10275861 -515.56084 0 274694 -515.56084 -515.56084 -0.0002252696 0.000219437 0.0014591249 -0.0023543708 -515.56084 0 Loop time of 1.31913 on 1 procs for 535 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.554152932 -515.560840544 -515.560840544 Force two-norm initial, final = 1.14521 5.05057e-06 Force max component initial, final = 1.07052 1.86139e-06 Final line search alpha, max atom move = 1 1.86139e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0053 | 1.0053 | 1.0053 | 0.0 | 76.21 Neigh | 0.14694 | 0.14694 | 0.14694 | 0.0 | 11.14 Comm | 0.01977 | 0.01977 | 0.01977 | 0.0 | 1.50 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.04 Other | | 0.1464 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274694 -515.66959 -515.66959 -263.38068 260.00754 114.22307 -1164.3726 -515.66959 0 274700 -515.67324 -515.67324 -217.30375 -101.06893 -382.27302 -168.56931 -515.67324 0 274800 -515.67459 -515.67459 -30.05796 -65.641016 0.65484463 -25.187709 -515.67459 0 274900 -515.67466 -515.67466 0.16428999 -0.083911121 2.6735463 -2.0967652 -515.67466 0 275000 -515.67466 -515.67466 -0.11315253 0.050237583 1.126685 -1.5163802 -515.67466 0 275100 -515.67466 -515.67466 -0.071141117 0.13411799 -0.28927449 -0.058266858 -515.67466 0 275200 -515.67466 -515.67466 -0.031055101 -0.031162073 -0.048034284 -0.013968946 -515.67466 0 275300 -515.67466 -515.67466 -0.0018324271 -0.0056088559 0.0018904212 -0.0017788468 -515.67466 0 275400 -515.67466 -515.67466 -0.012275742 -0.013276744 -0.013604221 -0.00994626 -515.67466 0 275500 -515.67466 -515.67466 -1.5864156e-06 -2.3846007e-06 -1.9744544e-06 -4.0019154e-07 -515.67466 0 275600 -515.67466 -515.67466 -4.2107429e-09 -4.0408934e-09 -6.753654e-09 -1.8376813e-09 -515.67466 0 275700 -515.67466 -515.67466 5.9945126e-09 4.8286652e-09 3.6670849e-09 9.4877876e-09 -515.67466 0 275706 -515.67466 -515.67466 -6.4028045e-09 -4.1571555e-09 -2.7772746e-09 -1.2273983e-08 -515.67466 0 Loop time of 2.52898 on 1 procs for 1012 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.669591896 -515.674658343 -515.674658343 Force two-norm initial, final = 0.997835 1.14585e-11 Force max component initial, final = 0.920126 9.7012e-12 Final line search alpha, max atom move = 1 9.7012e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1069 | 2.1069 | 2.1069 | 0.0 | 83.31 Neigh | 0.093266 | 0.093266 | 0.093266 | 0.0 | 3.69 Comm | 0.081757 | 0.081757 | 0.081757 | 0.0 | 3.23 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.04 Other | | 0.2457 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 88 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275706 -515.76564 -515.76564 -225.95362 82.330231 159.08671 -919.27779 -515.76564 0 275800 -515.7688 -515.7688 24.759813 27.535379 32.591694 14.152366 -515.7688 0 275900 -515.76881 -515.76881 1.4805352 2.6678313 -0.44056026 2.2143344 -515.76881 0 276000 -515.76881 -515.76881 -0.25533558 -0.54815439 3.0913054 -3.3091578 -515.76881 0 276100 -515.76881 -515.76881 0.00089629936 -0.011884764 -0.0063451844 0.020918846 -515.76881 0 276154 -515.76881 -515.76881 -0.0093939142 -0.011232221 -0.0038891759 -0.013060346 -515.76881 0 Loop time of 1.03598 on 1 procs for 448 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.76563614 -515.768809837 -515.768809837 Force two-norm initial, final = 0.781807 1.80897e-05 Force max component initial, final = 0.726281 1.032e-05 Final line search alpha, max atom move = 1 1.032e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80981 | 0.80981 | 0.80981 | 0.0 | 78.17 Neigh | 0.10486 | 0.10486 | 0.10486 | 0.0 | 10.12 Comm | 0.035274 | 0.035274 | 0.035274 | 0.0 | 3.40 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.05 Other | | 0.08541 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276154 -515.83197 -515.83197 -118.42768 -3.6796487 235.53027 -587.13367 -515.83197 0 276200 -515.83326 -515.83326 -16.468398 -31.639895 8.6621844 -26.427482 -515.83326 0 276300 -515.83331 -515.83331 12.675987 26.328617 2.4158578 9.2834856 -515.83331 0 276400 -515.83332 -515.83332 0.50517799 -3.3655856 3.2737917 1.6073279 -515.83332 0 276500 -515.83332 -515.83332 -0.14263251 -0.26842874 0.44812196 -0.60759076 -515.83332 0 276600 -515.83332 -515.83332 0.005664226 0.0050516699 0.0091551471 0.002785861 -515.83332 0 276700 -515.83332 -515.83332 -0.001495521 0.0035682516 -0.0033842786 -0.004670536 -515.83332 0 276800 -515.83332 -515.83332 -7.8874637e-05 -0.00036843592 -9.7667713e-05 0.00022947972 -515.83332 0 276833 -515.83332 -515.83332 3.364468e-05 0.00010189387 0.00010940592 -0.00011036575 -515.83332 0 Loop time of 1.72861 on 1 procs for 679 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.831973652 -515.833318165 -515.833318165 Force two-norm initial, final = 0.526404 1.47233e-07 Force max component initial, final = 0.46379 8.71913e-08 Final line search alpha, max atom move = 1 8.71913e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3312 | 1.3312 | 1.3312 | 0.0 | 77.01 Neigh | 0.13696 | 0.13696 | 0.13696 | 0.0 | 7.92 Comm | 0.041762 | 0.041762 | 0.041762 | 0.0 | 2.42 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.05 Other | | 0.2178 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 86 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276833 -515.86317 -515.86317 -39.76244 -113.73353 263.93853 -269.49232 -515.86317 0 276900 -515.86342 -515.86342 1.6969282 9.7518767 -10.046371 5.3852786 -515.86342 0 277000 -515.86342 -515.86342 -0.31070422 -0.63113999 -0.11066568 -0.19030699 -515.86342 0 277100 -515.86342 -515.86342 -0.0031911918 0.014621095 0.0041527512 -0.028347421 -515.86342 0 277200 -515.86342 -515.86342 0.0036592198 0.00057204776 0.0072557862 0.0031498254 -515.86342 0 277300 -515.86342 -515.86342 -6.0504896e-07 -5.3025971e-07 -8.1494765e-07 -4.6993951e-07 -515.86342 0 277400 -515.86342 -515.86342 -1.8225196e-08 -3.0444368e-08 -1.6454594e-08 -7.7766253e-09 -515.86342 0 277500 -515.86342 -515.86342 -2.4760899e-08 -3.0137696e-08 -2.6726951e-08 -1.741805e-08 -515.86342 0 277563 -515.86342 -515.86342 -5.266295e-09 -6.6944456e-09 -6.6399066e-09 -2.4645327e-09 -515.86342 0 Loop time of 1.7991 on 1 procs for 730 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863171243 -515.863422491 -515.863422491 Force two-norm initial, final = 0.318746 8.095e-12 Force max component initial, final = 0.21286 5.28775e-12 Final line search alpha, max atom move = 1 5.28775e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5493 | 1.5493 | 1.5493 | 0.0 | 86.11 Neigh | 0.027186 | 0.027186 | 0.027186 | 0.0 | 1.51 Comm | 0.072724 | 0.072724 | 0.072724 | 0.0 | 4.04 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.05 Other | | 0.149 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277563 -515.85904 -515.85904 18.306293 -287.6283 308.20438 34.342796 -515.85904 0 277600 -515.85915 -515.85915 -11.585106 -11.521212 -8.4766068 -14.757498 -515.85915 0 277700 -515.85915 -515.85915 3.2784078 3.0794737 3.473205 3.2825447 -515.85915 0 277800 -515.85915 -515.85915 -0.14892017 -0.1908237 0.55293166 -0.80886849 -515.85915 0 277900 -515.85915 -515.85915 0.56890118 0.24641024 0.63049237 0.82980094 -515.85915 0 278000 -515.85915 -515.85915 0.074369289 0.063474732 0.011320932 0.1483122 -515.85915 0 278100 -515.85915 -515.85915 0.089526766 0.1576721 -0.11457915 0.22548735 -515.85915 0 278200 -515.85915 -515.85915 0.0080951066 0.0058592046 0.029022155 -0.01059604 -515.85915 0 278282 -515.85915 -515.85915 -0.14295711 -0.24017463 -0.066033283 -0.12266341 -515.85915 0 Loop time of 1.34861 on 1 procs for 719 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.859035548 -515.859153677 -515.859153677 Force two-norm initial, final = 0.336794 0.000219971 Force max component initial, final = 0.24343 0.000189728 Final line search alpha, max atom move = 1 0.000189728 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2016 | 1.2016 | 1.2016 | 0.0 | 89.10 Neigh | 0.014886 | 0.014886 | 0.014886 | 0.0 | 1.10 Comm | 0.028493 | 0.028493 | 0.028493 | 0.0 | 2.11 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.07 Other | | 0.1025 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278282 -515.8229 -515.8229 81.321187 -428.26532 308.91039 363.31849 -515.8229 0 278300 -515.82347 -515.82347 11.329269 17.026679 -26.424129 43.385257 -515.82347 0 278400 -515.82353 -515.82353 -0.85316122 4.44749 -2.9348375 -4.0721362 -515.82353 0 278500 -515.82353 -515.82353 -0.015945814 0.004691806 -0.026286157 -0.02624309 -515.82353 0 278600 -515.82353 -515.82353 -0.03875881 -0.084397205 -0.017164765 -0.014714459 -515.82353 0 278700 -515.82353 -515.82353 0.0069377247 0.0074490866 0.0063960414 0.0069680462 -515.82353 0 278800 -515.82353 -515.82353 8.6473244e-08 -3.362455e-06 4.668164e-06 -1.0462893e-06 -515.82353 0 278900 -515.82353 -515.82353 -6.4306841e-09 -1.6431005e-09 1.4966022e-08 -3.2614974e-08 -515.82353 0 279000 -515.82353 -515.82353 1.1576479e-10 -1.9128422e-09 2.9605535e-09 -7.0041693e-10 -515.82353 0 279100 -515.82353 -515.82353 -3.4701521e-09 -5.2271716e-09 6.5797107e-11 -5.2490816e-09 -515.82353 0 279195 -515.82353 -515.82353 -2.7342982e-10 -1.2287105e-10 -2.3637764e-09 1.666358e-09 -515.82353 0 Loop time of 1.64207 on 1 procs for 913 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.822904643 -515.82352802 -515.82352802 Force two-norm initial, final = 0.518911 3.15114e-12 Force max component initial, final = 0.338262 1.86682e-12 Final line search alpha, max atom move = 1 1.86682e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4569 | 1.4569 | 1.4569 | 0.0 | 88.73 Neigh | 0.018376 | 0.018376 | 0.018376 | 0.0 | 1.12 Comm | 0.036182 | 0.036182 | 0.036182 | 0.0 | 2.20 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.07 Other | | 0.1293 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279195 -515.76247 -515.76247 98.076118 -14.68301 -276.73993 585.6513 -515.76247 0 279200 -515.76337 -515.76337 -3.9126798 -67.980772 48.679631 7.5631016 -515.76337 0 279300 -515.7637 -515.7637 5.799016 4.0713531 9.434798 3.8908968 -515.7637 0 279400 -515.7637 -515.7637 0.063331253 0.8108149 0.46813886 -1.08896 -515.7637 0 279500 -515.7637 -515.7637 -0.0064153398 -0.47619876 -0.19111208 0.64806481 -515.7637 0 279600 -515.7637 -515.7637 0.57703618 0.96613052 0.08165176 0.68332625 -515.7637 0 279700 -515.7637 -515.7637 0.00096430226 -0.00068825889 0.0054270712 -0.0018459055 -515.7637 0 279800 -515.7637 -515.7637 7.7849226e-05 -8.6055921e-06 0.00044694321 -0.00020478994 -515.7637 0 279817 -515.7637 -515.7637 -5.4876037e-05 0.00039581267 3.5515189e-05 -0.00059595597 -515.7637 0 Loop time of 1.69156 on 1 procs for 622 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.762466822 -515.76369696 -515.76369696 Force two-norm initial, final = 0.536577 7.50635e-07 Force max component initial, final = 0.462599 4.7068e-07 Final line search alpha, max atom move = 1 4.7068e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4153 | 1.4153 | 1.4153 | 0.0 | 83.67 Neigh | 0.060881 | 0.060881 | 0.060881 | 0.0 | 3.60 Comm | 0.080937 | 0.080937 | 0.080937 | 0.0 | 4.78 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.05 Other | | 0.1335 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279817 -515.69768 -515.69768 101.85375 -555.14631 219.22344 641.4841 -515.69768 0 279900 -515.6994 -515.6994 22.436442 12.757746 18.73021 35.821371 -515.6994 0 280000 -515.69941 -515.69941 -0.27616706 4.2580341 -5.4650734 0.37853819 -515.69941 0 280100 -515.69941 -515.69941 0.63225447 0.81237648 2.33036 -1.2459731 -515.69941 0 280200 -515.69941 -515.69941 -0.07134192 -0.21125858 0.10042869 -0.10319586 -515.69941 0 280300 -515.69941 -515.69941 0.00020342258 0.0001746515 0.00017525264 0.00026036362 -515.69941 0 280400 -515.69941 -515.69941 1.660039e-07 4.1081079e-06 -2.4428894e-06 -1.1672068e-06 -515.69941 0 280500 -515.69941 -515.69941 -2.7754016e-08 -1.4921826e-08 -2.6195482e-08 -4.2144739e-08 -515.69941 0 280546 -515.69941 -515.69941 -1.725428e-08 -6.6496918e-09 -2.9521399e-08 -1.5591748e-08 -515.69941 0 Loop time of 1.24827 on 1 procs for 729 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.697678072 -515.69941492 -515.69941492 Force two-norm initial, final = 0.719191 2.73963e-11 Force max component initial, final = 0.506743 2.33198e-11 Final line search alpha, max atom move = 1 2.33198e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0456 | 1.0456 | 1.0456 | 0.0 | 83.76 Neigh | 0.049085 | 0.049085 | 0.049085 | 0.0 | 3.93 Comm | 0.030833 | 0.030833 | 0.030833 | 0.0 | 2.47 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.07 Other | | 0.1217 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280546 -515.62447 -515.62447 143.01991 -480.766 149.0318 760.79392 -515.62447 0 280600 -515.62665 -515.62665 -19.318111 -1.4211173 -12.552913 -43.980304 -515.62665 0 280700 -515.62668 -515.62668 5.4511449 8.3823442 6.1652054 1.8058852 -515.62668 0 280800 -515.62668 -515.62668 -0.88747572 -0.77753429 0.1361365 -2.0210294 -515.62668 0 280900 -515.62668 -515.62668 -0.033997395 -0.029651535 -0.04902922 -0.023311431 -515.62668 0 281000 -515.62668 -515.62668 0.000891442 2.7141242e-05 -0.0055884309 0.0082356156 -515.62668 0 281100 -515.62668 -515.62668 -5.1038555e-05 -0.00017465759 -6.9518479e-05 9.1060409e-05 -515.62668 0 281196 -515.62668 -515.62668 3.7986251e-07 -3.6395941e-07 5.6751897e-07 9.3602795e-07 -515.62668 0 Loop time of 1.62542 on 1 procs for 650 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.624465145 -515.626682213 -515.626682213 Force two-norm initial, final = 0.753997 1.77545e-09 Force max component initial, final = 0.601048 7.39388e-10 Final line search alpha, max atom move = 1 7.39388e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3833 | 1.3833 | 1.3833 | 0.0 | 85.11 Neigh | 0.1155 | 0.1155 | 0.1155 | 0.0 | 7.11 Comm | 0.033335 | 0.033335 | 0.033335 | 0.0 | 2.05 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.05 Other | | 0.09235 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281196 -515.55172 -515.55172 193.15522 -378.21754 139.67313 818.01007 -515.55172 0 281200 -515.55308 -515.55308 -1233.9045 -1364.6562 -1414.1566 -922.90067 -515.55308 0 281300 -515.55405 -515.55405 -0.94532229 2.3569666 -1.1923473 -4.0005862 -515.55405 0 281400 -515.55406 -515.55406 0.42708922 0.67457135 0.29674544 0.30995085 -515.55406 0 281500 -515.55406 -515.55406 -0.31508918 -0.38848348 -0.34520937 -0.21157469 -515.55406 0 281600 -515.55406 -515.55406 0.1469853 0.096858693 0.21331592 0.13078128 -515.55406 0 281700 -515.55406 -515.55406 -0.0031355644 -0.0029736395 -0.00091748747 -0.0055155661 -515.55406 0 281800 -515.55406 -515.55406 -0.00026305767 -0.0009849209 -0.00073044546 0.00092619336 -515.55406 0 281900 -515.55406 -515.55406 -4.0080226e-05 0.0024959516 -0.0023011733 -0.00031501897 -515.55406 0 282000 -515.55406 -515.55406 1.8454276e-07 2.1144067e-07 2.8117804e-07 6.1009583e-08 -515.55406 0 282100 -515.55406 -515.55406 -4.9297152e-09 -3.5178971e-09 -1.0459932e-08 -8.1131666e-10 -515.55406 0 282147 -515.55406 -515.55406 2.8261414e-10 9.8865232e-10 2.058174e-10 -3.4662731e-10 -515.55406 0 Loop time of 1.76233 on 1 procs for 951 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.551715499 -515.554055634 -515.554055634 Force two-norm initial, final = 0.755165 2.26342e-12 Force max component initial, final = 0.646332 7.81416e-13 Final line search alpha, max atom move = 1 7.81416e-13 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5001 | 1.5001 | 1.5001 | 0.0 | 85.12 Neigh | 0.023783 | 0.023783 | 0.023783 | 0.0 | 1.35 Comm | 0.03359 | 0.03359 | 0.03359 | 0.0 | 1.91 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.06 Other | | 0.2036 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282147 -515.48449 -515.48449 158.99602 -438.44347 137.91097 777.52056 -515.48449 0 282200 -515.48642 -515.48642 -13.777289 -28.86541 -12.104118 -0.36233788 -515.48642 0 282300 -515.48647 -515.48647 0.43813314 -1.6546323 2.1618684 0.80716326 -515.48647 0 282400 -515.48648 -515.48648 0.81520688 3.0930185 -0.78180094 0.13440308 -515.48648 0 282500 -515.48648 -515.48648 0.034718116 -0.32422298 -0.053186517 0.48156384 -515.48648 0 282600 -515.48648 -515.48648 7.0184264e-05 -0.000822705 -0.00092268485 0.0019559426 -515.48648 0 282700 -515.48648 -515.48648 -1.5036697e-07 -1.2333883e-06 1.2868404e-06 -5.0455299e-07 -515.48648 0 282774 -515.48648 -515.48648 -3.1197248e-09 -7.749821e-10 -8.600455e-10 -7.7241468e-09 -515.48648 0 Loop time of 0.934262 on 1 procs for 627 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.484489529 -515.486475707 -515.486475707 Force two-norm initial, final = 0.74253 2.02016e-11 Force max component initial, final = 0.614437 6.10328e-12 Final line search alpha, max atom move = 1 6.10328e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78075 | 0.78075 | 0.78075 | 0.0 | 83.57 Neigh | 0.045469 | 0.045469 | 0.045469 | 0.0 | 4.87 Comm | 0.025079 | 0.025079 | 0.025079 | 0.0 | 2.68 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.07 Other | | 0.08212 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282774 -515.42589 -515.42589 175.93581 -310.81344 135.54352 703.07735 -515.42589 0 282800 -515.42728 -515.42728 3.3679786 14.476748 -5.7591862 1.3863737 -515.42728 0 282900 -515.42739 -515.42739 1.1891619 -1.3280947 3.206637 1.6889435 -515.42739 0 283000 -515.42739 -515.42739 -0.033345064 0.56937494 0.2077217 -0.87713183 -515.42739 0 283100 -515.42739 -515.42739 0.066162768 0.20629823 0.0075921604 -0.015402082 -515.42739 0 283200 -515.42739 -515.42739 0.15022933 0.13373307 0.21808564 0.098869264 -515.42739 0 283300 -515.42739 -515.42739 0.004115853 0.0049858527 -0.0013043325 0.0086660389 -515.42739 0 283400 -515.42739 -515.42739 1.0871885e-06 -7.09473e-06 -1.6680395e-06 1.2024335e-05 -515.42739 0 283500 -515.42739 -515.42739 -2.4190928e-06 -2.3435301e-06 -1.3219827e-06 -3.5917658e-06 -515.42739 0 283600 -515.42739 -515.42739 7.2420662e-09 1.8927317e-09 1.2988009e-08 6.8454579e-09 -515.42739 0 283700 -515.42739 -515.42739 2.9611582e-09 -5.1548016e-09 2.8757198e-09 1.1162556e-08 -515.42739 0 283745 -515.42739 -515.42739 3.6897823e-09 3.9843486e-09 3.0125351e-09 4.0724632e-09 -515.42739 0 Loop time of 2.17182 on 1 procs for 971 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.425885864 -515.427387362 -515.427387362 Force two-norm initial, final = 0.64123 5.31804e-12 Force max component initial, final = 0.555686 3.21845e-12 Final line search alpha, max atom move = 1 3.21845e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.906 | 1.906 | 1.906 | 0.0 | 87.76 Neigh | 0.048052 | 0.048052 | 0.048052 | 0.0 | 2.21 Comm | 0.049916 | 0.049916 | 0.049916 | 0.0 | 2.30 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.05 Other | | 0.1666 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283745 -515.37914 -515.37914 183.21549 -171.2696 130.60813 590.30794 -515.37914 0 283800 -515.38007 -515.38007 -3.6780419 -0.86959577 -8.4156153 -1.7489146 -515.38007 0 283900 -515.3801 -515.3801 -0.54353395 2.9126767 -1.3853993 -3.1578792 -515.3801 0 284000 -515.3801 -515.3801 0.012657765 0.034442408 0.0068144567 -0.0032835712 -515.3801 0 284078 -515.3801 -515.3801 0.013364415 0.042175693 -0.0099483485 0.0078658986 -515.3801 0 Loop time of 0.577291 on 1 procs for 333 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.379141217 -515.38009742 -515.38009742 Force two-norm initial, final = 0.514839 3.48959e-05 Force max component initial, final = 0.466626 3.33463e-05 Final line search alpha, max atom move = 1 3.33463e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51125 | 0.51125 | 0.51125 | 0.0 | 88.56 Neigh | 0.018699 | 0.018699 | 0.018699 | 0.0 | 3.24 Comm | 0.012387 | 0.012387 | 0.012387 | 0.0 | 2.15 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.06 Other | | 0.03454 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284078 -515.34612 -515.34612 190.99879 -18.928398 134.25117 457.67359 -515.34612 0 284100 -515.34655 -515.34655 -16.416652 -29.899552 -7.030718 -12.319687 -515.34655 0 284200 -515.34661 -515.34661 -0.52616211 0.37683169 -6.3583319 4.4030139 -515.34661 0 284300 -515.34661 -515.34661 -1.435222 -0.61187314 -3.4072601 -0.28653287 -515.34661 0 284400 -515.34661 -515.34661 -0.27351042 -0.38211758 -0.82163438 0.38322071 -515.34661 0 284500 -515.34661 -515.34661 0.004736158 0.047930275 -0.030195781 -0.0035260205 -515.34661 0 284576 -515.34661 -515.34661 4.369329e-05 -0.00016117978 0.00038153988 -8.9280222e-05 -515.34661 0 Loop time of 1.27284 on 1 procs for 498 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.346122041 -515.346609045 -515.346609045 Force two-norm initial, final = 0.388224 3.37589e-07 Force max component initial, final = 0.361834 3.01678e-07 Final line search alpha, max atom move = 1 3.01678e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1055 | 1.1055 | 1.1055 | 0.0 | 86.85 Neigh | 0.051605 | 0.051605 | 0.051605 | 0.0 | 4.05 Comm | 0.031863 | 0.031863 | 0.031863 | 0.0 | 2.50 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.04 Other | | 0.08321 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284576 -515.32816 -515.32816 148.46896 65.72216 75.982292 303.70242 -515.32816 0 284600 -515.32828 -515.32828 -45.689722 -71.813304 -3.0997193 -62.156144 -515.32828 0 284700 -515.32831 -515.32831 1.1396869 1.9049907 0.84483021 0.66923975 -515.32831 0 284800 -515.32831 -515.32831 0.32409067 0.20988779 0.47113419 0.29125004 -515.32831 0 284900 -515.32831 -515.32831 -0.012282985 -0.031086373 -0.046199699 0.040437116 -515.32831 0 285000 -515.32831 -515.32831 -8.6548567e-05 0.00099475737 -0.00076530626 -0.00048909681 -515.32831 0 285009 -515.32831 -515.32831 1.0044403e-05 -2.8833044e-06 2.3632154e-05 9.3843581e-06 -515.32831 0 Loop time of 0.562682 on 1 procs for 433 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.328158017 -515.328308039 -515.328308039 Force two-norm initial, final = 0.256462 5.30323e-08 Force max component initial, final = 0.240138 1.86879e-08 Final line search alpha, max atom move = 1 1.86879e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47689 | 0.47689 | 0.47689 | 0.0 | 84.75 Neigh | 0.02463 | 0.02463 | 0.02463 | 0.0 | 4.38 Comm | 0.016473 | 0.016473 | 0.016473 | 0.0 | 2.93 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.08 Other | | 0.04414 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285009 -515.32634 -515.32634 112.14663 149.98819 14.868803 171.58289 -515.32634 0 285100 -515.32638 -515.32638 -0.32469146 -0.49370447 -0.52148227 0.041112373 -515.32638 0 285200 -515.32638 -515.32638 -0.11939526 -0.1701723 -0.15071093 -0.037302565 -515.32638 0 285300 -515.32638 -515.32638 -0.071838898 -0.034016264 -0.11996122 -0.061539204 -515.32638 0 285400 -515.32638 -515.32638 -0.091299452 -0.14354564 -0.074650863 -0.05570185 -515.32638 0 285418 -515.32638 -515.32638 0.0018098216 0.013251294 -0.0065984416 -0.0012233874 -515.32638 0 Loop time of 0.922455 on 1 procs for 409 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.326342022 -515.326381155 -515.326381155 Force two-norm initial, final = 0.182068 3.61349e-05 Force max component initial, final = 0.135685 1.04791e-05 Final line search alpha, max atom move = 1 1.04791e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81551 | 0.81551 | 0.81551 | 0.0 | 88.41 Neigh | 0.01222 | 0.01222 | 0.01222 | 0.0 | 1.32 Comm | 0.013782 | 0.013782 | 0.013782 | 0.0 | 1.49 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.04 Other | | 0.08046 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285418 -515.33918 -515.33918 80.657563 248.44349 -40.309366 33.83856 -515.33918 0 285500 -515.33932 -515.33932 -0.9578608 -1.4631748 -0.085936889 -1.3244707 -515.33932 0 285600 -515.33932 -515.33932 -0.31690043 -0.20905194 -0.013443983 -0.72820537 -515.33932 0 285700 -515.33932 -515.33932 -0.095612725 -0.057722869 -0.095767487 -0.13334782 -515.33932 0 285800 -515.33932 -515.33932 -0.00038416534 0.012467733 -0.011578934 -0.0020412945 -515.33932 0 285900 -515.33932 -515.33932 2.3055583e-05 1.9167375e-05 2.7282795e-05 2.2716578e-05 -515.33932 0 285981 -515.33932 -515.33932 1.9386025e-07 -2.956066e-06 1.5316714e-06 2.0059754e-06 -515.33932 0 Loop time of 1.02893 on 1 procs for 563 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.339184019 -515.339319135 -515.339319135 Force two-norm initial, final = 0.210576 3.18721e-09 Force max component initial, final = 0.196478 2.33765e-09 Final line search alpha, max atom move = 1 2.33765e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92097 | 0.92097 | 0.92097 | 0.0 | 89.51 Neigh | 0.026915 | 0.026915 | 0.026915 | 0.0 | 2.62 Comm | 0.019593 | 0.019593 | 0.019593 | 0.0 | 1.90 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.06 Other | | 0.06071 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285981 -515.3658 -515.3658 1.2550856 249.32707 -48.197308 -197.3645 -515.3658 0 286000 -515.3663 -515.3663 -29.671612 -33.133574 -17.426665 -38.454598 -515.3663 0 286100 -515.36635 -515.36635 0.30707477 -0.9827864 4.5145888 -2.6105781 -515.36635 0 286200 -515.36636 -515.36636 -7.702424 -7.1638092 -5.9277233 -10.01574 -515.36636 0 286300 -515.36636 -515.36636 -0.026766298 -0.041123814 0.012577099 -0.051752179 -515.36636 0 286400 -515.36636 -515.36636 -0.0031633443 -0.010661766 -0.0045753352 0.0057470682 -515.36636 0 286500 -515.36636 -515.36636 -0.00024060982 -0.00022735714 -0.0003080655 -0.00018640683 -515.36636 0 286554 -515.36636 -515.36636 -8.1445001e-06 -7.3103689e-05 2.1436886e-05 2.7233303e-05 -515.36636 0 Loop time of 1.02792 on 1 procs for 573 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.365803324 -515.366362327 -515.366362327 Force two-norm initial, final = 0.277261 6.45296e-08 Force max component initial, final = 0.197183 5.78069e-08 Final line search alpha, max atom move = 1 5.78069e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90544 | 0.90544 | 0.90544 | 0.0 | 88.08 Neigh | 0.026542 | 0.026542 | 0.026542 | 0.0 | 2.58 Comm | 0.021366 | 0.021366 | 0.021366 | 0.0 | 2.08 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.06 Other | | 0.07385 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286554 -515.40548 -515.40548 -122.43226 217.08358 -78.410945 -505.96941 -515.40548 0 286600 -515.40669 -515.40669 26.595463 -8.9184213 72.722768 15.982042 -515.40669 0 286700 -515.40675 -515.40675 6.2027793 9.0361695 0.30911461 9.2630537 -515.40675 0 286800 -515.40675 -515.40675 -0.25685611 3.2320876 -4.9357995 0.93314357 -515.40675 0 286900 -515.40675 -515.40675 -1.1086987 -0.10348797 0.052032968 -3.2746411 -515.40675 0 287000 -515.40675 -515.40675 0.077353919 0.035903316 0.053232703 0.14292574 -515.40675 0 287100 -515.40675 -515.40675 0.21281055 0.20477393 0.20574656 0.22791115 -515.40675 0 287200 -515.40675 -515.40675 0.037352089 0.055837171 -0.0047391983 0.060958293 -515.40675 0 287300 -515.40675 -515.40675 -0.00096987162 -0.0033584959 -0.0010562647 0.0015051458 -515.40675 0 287400 -515.40675 -515.40675 -0.00019268527 0.00030659724 -0.0010223441 0.00013769103 -515.40675 0 287500 -515.40675 -515.40675 -1.5477949e-05 9.6021603e-05 -0.00027115901 0.00012870355 -515.40675 0 287600 -515.40675 -515.40675 -3.8981585e-07 -8.1766974e-07 -2.4247045e-06 2.0729267e-06 -515.40675 0 287700 -515.40675 -515.40675 -6.1293832e-09 -2.4432658e-08 -1.8781148e-09 7.9226228e-09 -515.40675 0 287762 -515.40675 -515.40675 -5.8115814e-09 -7.0730398e-09 -6.8105115e-09 -3.5511928e-09 -515.40675 0 Loop time of 2.50634 on 1 procs for 1208 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.405480644 -515.406752746 -515.406752746 Force two-norm initial, final = 0.465972 9.01619e-12 Force max component initial, final = 0.400131 5.59216e-12 Final line search alpha, max atom move = 1 5.59216e-12 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2113 | 2.2113 | 2.2113 | 0.0 | 88.23 Neigh | 0.032438 | 0.032438 | 0.032438 | 0.0 | 1.29 Comm | 0.042907 | 0.042907 | 0.042907 | 0.0 | 1.71 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.05 Other | | 0.218 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287762 -515.4565 -515.4565 -197.11162 302.95229 -136.69519 -757.59195 -515.4565 0 287800 -515.45844 -515.45844 -8.1192858 -19.905771 -5.9757421 1.5236556 -515.45844 0 287900 -515.45866 -515.45866 6.5483482 -11.774907 31.472652 -0.052699995 -515.45866 0 288000 -515.45867 -515.45867 -0.81243215 -2.1167183 0.85100966 -1.1715878 -515.45867 0 288100 -515.45867 -515.45867 0.67267401 0.88584702 -0.052879423 1.1850544 -515.45867 0 288154 -515.45867 -515.45867 -0.12595131 -0.13086968 -0.098450882 -0.14853337 -515.45867 0 Loop time of 0.667418 on 1 procs for 392 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.456495849 -515.458666619 -515.458666619 Force two-norm initial, final = 0.680622 0.000180385 Force max component initial, final = 0.599026 0.000117457 Final line search alpha, max atom move = 1 0.000117457 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51493 | 0.51493 | 0.51493 | 0.0 | 77.15 Neigh | 0.075674 | 0.075674 | 0.075674 | 0.0 | 11.34 Comm | 0.027881 | 0.027881 | 0.027881 | 0.0 | 4.18 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.06 Other | | 0.04845 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288154 -515.51666 -515.51666 -212.24983 297.48024 -167.06381 -767.16593 -515.51666 0 288200 -515.51888 -515.51888 69.8255 30.774917 87.010668 91.690915 -515.51888 0 288300 -515.51912 -515.51912 -4.6822796 -7.9767194 6.6107887 -12.680908 -515.51912 0 288400 -515.51912 -515.51912 -1.3676853 0.22689856 -2.6574244 -1.6725301 -515.51912 0 288500 -515.51912 -515.51912 -0.37694961 -2.2740477 0.55356561 0.58963332 -515.51912 0 288600 -515.51912 -515.51912 -0.0094610788 0.56106321 0.18099276 -0.77043921 -515.51912 0 288700 -515.51912 -515.51912 -0.82671726 -0.75062972 -0.83146599 -0.89805608 -515.51912 0 288800 -515.51912 -515.51912 -0.28026001 -0.10347664 -0.25892433 -0.47837907 -515.51912 0 288900 -515.51912 -515.51912 -0.0051184508 -0.017243324 -0.020416068 0.02230404 -515.51912 0 289000 -515.51912 -515.51912 -0.00054170518 0.00063336475 -0.0066335106 0.0043750303 -515.51912 0 289100 -515.51912 -515.51912 -1.537662e-05 -1.8742616e-05 -1.53499e-05 -1.2037345e-05 -515.51912 0 289143 -515.51912 -515.51912 -4.7065258e-07 -2.7581138e-07 -3.0154591e-07 -8.3460044e-07 -515.51912 0 Loop time of 2.04379 on 1 procs for 989 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.51665564 -515.51912116 -515.51912116 Force two-norm initial, final = 0.6954 1.08431e-09 Force max component initial, final = 0.606451 6.59819e-10 Final line search alpha, max atom move = 1 6.59819e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7491 | 1.7491 | 1.7491 | 0.0 | 85.58 Neigh | 0.068381 | 0.068381 | 0.068381 | 0.0 | 3.35 Comm | 0.054852 | 0.054852 | 0.054852 | 0.0 | 2.68 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.02 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.05 Other | | 0.17 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289143 -515.58099 -515.58099 -188.19644 366.49383 -209.20536 -721.8778 -515.58099 0 289200 -515.58323 -515.58323 -91.520729 -123.19726 -76.350393 -75.014538 -515.58323 0 289300 -515.58337 -515.58337 0.41986791 3.5729132 -7.8497156 5.5364061 -515.58337 0 289400 -515.58337 -515.58337 -0.93170742 -1.6215976 -0.55251521 -0.62100945 -515.58337 0 289500 -515.58337 -515.58337 0.0022937987 -0.011712548 -0.011188001 0.029781946 -515.58337 0 289600 -515.58337 -515.58337 -0.004068988 0.0034771205 0.00053957788 -0.016223662 -515.58337 0 289700 -515.58337 -515.58337 -9.3490698e-07 -1.13692e-05 3.1393487e-06 5.4251302e-06 -515.58337 0 289800 -515.58337 -515.58337 1.9932592e-06 1.0994635e-06 3.2391375e-06 1.6411765e-06 -515.58337 0 289900 -515.58337 -515.58337 3.5386284e-08 2.8036255e-08 4.9214635e-08 2.8907962e-08 -515.58337 0 289910 -515.58337 -515.58337 6.7327746e-08 6.3447747e-08 8.552427e-08 5.3011221e-08 -515.58337 0 Loop time of 1.98379 on 1 procs for 767 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.58099353 -515.583369786 -515.583369786 Force two-norm initial, final = 0.692814 9.50221e-11 Force max component initial, final = 0.570513 6.75832e-11 Final line search alpha, max atom move = 1 6.75832e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6994 | 1.6994 | 1.6994 | 0.0 | 85.66 Neigh | 0.083338 | 0.083338 | 0.083338 | 0.0 | 4.20 Comm | 0.06593 | 0.06593 | 0.06593 | 0.0 | 3.32 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.05 Other | | 0.1339 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289910 -515.64226 -515.64226 -150.08506 425.60806 -269.0866 -606.77664 -515.64226 0 290000 -515.64413 -515.64413 -6.9855013 -10.193738 -0.044226006 -10.71854 -515.64413 0 290100 -515.64415 -515.64415 0.64650179 -0.17307825 0.72832962 1.384254 -515.64415 0 290200 -515.64415 -515.64415 1.0657155 0.96658157 0.9903887 1.2401764 -515.64415 0 290300 -515.64415 -515.64415 0.04886174 0.023746173 0.063249839 0.059589208 -515.64415 0 290400 -515.64415 -515.64415 0.0007798455 0.0013078965 0.00035609278 0.00067554725 -515.64415 0 290500 -515.64415 -515.64415 1.3641928e-05 2.3030503e-05 1.3352972e-06 1.6559983e-05 -515.64415 0 290600 -515.64415 -515.64415 2.4969592e-07 2.6354791e-07 3.1600609e-07 1.6953378e-07 -515.64415 0 290700 -515.64415 -515.64415 2.8571624e-09 5.7868262e-09 8.7614931e-09 -5.976832e-09 -515.64415 0 290800 -515.64415 -515.64415 5.8402532e-10 -2.6147645e-09 3.1975858e-09 1.1692547e-09 -515.64415 0 290816 -515.64415 -515.64415 -6.4826015e-10 1.3413119e-09 -2.1510617e-09 -1.1350308e-09 -515.64415 0 Loop time of 1.93284 on 1 procs for 906 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.642256906 -515.644150037 -515.644150037 Force two-norm initial, final = 0.650559 3.12711e-12 Force max component initial, final = 0.479447 1.69959e-12 Final line search alpha, max atom move = 1 1.69959e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5727 | 1.5727 | 1.5727 | 0.0 | 81.37 Neigh | 0.12307 | 0.12307 | 0.12307 | 0.0 | 6.37 Comm | 0.036606 | 0.036606 | 0.036606 | 0.0 | 1.89 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.05 Other | | 0.1992 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290816 -515.69204 -515.69204 -99.560667 388.14521 -274.07837 -412.74884 -515.69204 0 290900 -515.6931 -515.6931 3.2223867 2.7692583 3.6866214 3.2112803 -515.6931 0 291000 -515.69311 -515.69311 1.0811741 -1.2488188 1.9550156 2.5373255 -515.69311 0 291100 -515.69311 -515.69311 -0.013770995 1.9329034 0.11597475 -2.0901911 -515.69311 0 291200 -515.69311 -515.69311 -0.15535948 -0.51480572 0.01209769 0.036629599 -515.69311 0 291300 -515.69311 -515.69311 -0.0063579877 -0.0058523338 -0.0066499245 -0.006571705 -515.69311 0 291400 -515.69311 -515.69311 -0.0005235875 -0.00076156366 -0.00043158651 -0.00037761234 -515.69311 0 291500 -515.69311 -515.69311 -2.5605656e-06 -4.0034233e-05 5.2165093e-05 -1.9812557e-05 -515.69311 0 291580 -515.69311 -515.69311 1.1523843e-08 4.7709887e-09 -6.3944171e-08 9.3744712e-08 -515.69311 0 Loop time of 1.59452 on 1 procs for 764 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.692042715 -515.693110235 -515.693110235 Force two-norm initial, final = 0.517257 6.87139e-10 Force max component initial, final = 0.326078 1.38333e-10 Final line search alpha, max atom move = 1 1.38333e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.401 | 1.401 | 1.401 | 0.0 | 87.86 Neigh | 0.025358 | 0.025358 | 0.025358 | 0.0 | 1.59 Comm | 0.074594 | 0.074594 | 0.074594 | 0.0 | 4.68 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.06 Other | | 0.09246 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 43 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291580 -515.7203 -515.7203 -145.10098 155.44791 -294.60397 -296.14688 -515.7203 0 291600 -515.72063 -515.72063 -4.4264297 9.8096931 -23.204062 0.11508011 -515.72063 0 291700 -515.72067 -515.72067 0.8478513 -2.0844846 -1.3235936 5.9516321 -515.72067 0 291800 -515.72067 -515.72067 3.0534714 5.9536892 2.7343877 0.47233741 -515.72067 0 291900 -515.72067 -515.72067 -0.39282327 -0.36840904 -0.51210107 -0.29795969 -515.72067 0 292000 -515.72067 -515.72067 -0.08819942 -0.0040039792 -0.16108472 -0.099509563 -515.72067 0 292100 -515.72067 -515.72067 -8.7186046e-05 -0.00015626473 -3.7715912e-05 -6.7577496e-05 -515.72067 0 292200 -515.72067 -515.72067 -8.5487332e-06 -4.3306643e-06 9.0321647e-06 -3.03477e-05 -515.72067 0 292226 -515.72067 -515.72067 -2.5842439e-07 -7.1313388e-06 -2.3867707e-06 8.7428363e-06 -515.72067 0 Loop time of 1.10852 on 1 procs for 646 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.72030057 -515.720668889 -515.720668889 Force two-norm initial, final = 0.361514 9.1258e-09 Force max component initial, final = 0.233933 6.9061e-09 Final line search alpha, max atom move = 1 6.9061e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93437 | 0.93437 | 0.93437 | 0.0 | 84.29 Neigh | 0.063996 | 0.063996 | 0.063996 | 0.0 | 5.77 Comm | 0.034553 | 0.034553 | 0.034553 | 0.0 | 3.12 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.07 Other | | 0.07466 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292226 -515.71959 -515.71959 -17.33103 123.29164 -242.55961 67.274877 -515.71959 0 292300 -515.71969 -515.71969 3.5049863 3.9307854 3.6120919 2.9720816 -515.71969 0 292400 -515.7197 -515.7197 0.396747 2.4725335 -0.18308153 -1.0992109 -515.7197 0 292500 -515.7197 -515.7197 0.42701615 0.53221206 0.22360208 0.52523431 -515.7197 0 292600 -515.7197 -515.7197 0.0022960888 0.003510116 -0.001028354 0.0044065045 -515.7197 0 292700 -515.7197 -515.7197 0.0012666309 0.0015487687 0.001329375 0.0009217489 -515.7197 0 292800 -515.7197 -515.7197 1.6075089e-07 9.4465437e-06 -2.7647669e-06 -6.1995242e-06 -515.7197 0 292882 -515.7197 -515.7197 6.1569928e-10 -5.1043716e-08 2.8379241e-08 2.4511573e-08 -515.7197 0 Loop time of 1.42908 on 1 procs for 656 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.71958746 -515.719701276 -515.719701276 Force two-norm initial, final = 0.224581 6.59826e-11 Force max component initial, final = 0.191582 4.03134e-11 Final line search alpha, max atom move = 1 4.03134e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2608 | 1.2608 | 1.2608 | 0.0 | 88.23 Neigh | 0.018963 | 0.018963 | 0.018963 | 0.0 | 1.33 Comm | 0.072303 | 0.072303 | 0.072303 | 0.0 | 5.06 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.05 Other | | 0.07611 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292882 -515.68548 -515.68548 130.34209 108.83085 -165.49221 447.68763 -515.68548 0 292900 -515.68622 -515.68622 -45.371429 -32.867054 -63.557775 -39.689459 -515.68622 0 293000 -515.68636 -515.68636 -0.14034102 -0.85988499 6.1910454 -5.7521835 -515.68636 0 293100 -515.68636 -515.68636 1.4011711 -0.86618994 3.18768 1.8820233 -515.68636 0 293200 -515.68636 -515.68636 -0.41808113 0.068178502 -0.2982189 -1.024203 -515.68636 0 293300 -515.68636 -515.68636 -0.30821818 -0.075054635 -0.65519549 -0.19440442 -515.68636 0 293400 -515.68636 -515.68636 -0.11875873 -0.040831881 -0.049686351 -0.26575797 -515.68636 0 293500 -515.68636 -515.68636 -0.014595181 -0.056066554 0.033633769 -0.021352759 -515.68636 0 293600 -515.68636 -515.68636 -0.00012809015 -0.00075018685 0.00063275713 -0.00026684072 -515.68636 0 293700 -515.68636 -515.68636 -0.00047326442 -0.00060855826 -0.00044976357 -0.00036147144 -515.68636 0 293800 -515.68636 -515.68636 -2.1400072e-06 -2.5663717e-06 1.6073481e-06 -5.460998e-06 -515.68636 0 293900 -515.68636 -515.68636 -2.4738795e-08 -1.786109e-08 -9.583712e-08 3.9481827e-08 -515.68636 0 293924 -515.68636 -515.68636 -1.2453897e-07 -4.6220737e-08 -1.1708853e-07 -2.1030763e-07 -515.68636 0 Loop time of 2.3191 on 1 procs for 1042 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.685483396 -515.686362664 -515.686362664 Force two-norm initial, final = 0.407428 2.09545e-10 Force max component initial, final = 0.353599 1.66097e-10 Final line search alpha, max atom move = 1 1.66097e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9999 | 1.9999 | 1.9999 | 0.0 | 86.23 Neigh | 0.042929 | 0.042929 | 0.042929 | 0.0 | 1.85 Comm | 0.050841 | 0.050841 | 0.050841 | 0.0 | 2.19 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.05 Other | | 0.2239 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293924 -515.62156 -515.62156 288.99718 98.133417 -96.001424 864.85955 -515.62156 0 294000 -515.62426 -515.62426 3.9500873 1.3615929 -24.879852 35.368521 -515.62426 0 294100 -515.62429 -515.62429 -0.52902406 3.9859222 -0.8642691 -4.7087253 -515.62429 0 294200 -515.62429 -515.62429 0.74529849 2.3033367 1.3210075 -1.3884488 -515.62429 0 294300 -515.62429 -515.62429 -0.045753617 -0.16161316 -0.045519634 0.069871944 -515.62429 0 294400 -515.62429 -515.62429 0.0082716719 0.0067215959 0.0082437378 0.0098496821 -515.62429 0 294500 -515.62429 -515.62429 -0.00078521753 -0.0003823825 -0.002117865 0.00014459491 -515.62429 0 294582 -515.62429 -515.62429 1.0734053e-06 -1.2409953e-05 2.2931889e-05 -7.3017203e-06 -515.62429 0 Loop time of 1.34631 on 1 procs for 658 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.621558188 -515.624291278 -515.624291278 Force two-norm initial, final = 0.729474 2.96213e-08 Force max component initial, final = 0.683183 1.812e-08 Final line search alpha, max atom move = 1 1.812e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 85.15 Neigh | 0.049215 | 0.049215 | 0.049215 | 0.0 | 3.66 Comm | 0.042861 | 0.042861 | 0.042861 | 0.0 | 3.18 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.06 Other | | 0.1069 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294582 -515.53695 -515.53695 260.39708 -114.51539 -147.81796 1043.5246 -515.53695 0 294600 -515.5408 -515.5408 -21.861239 -347.90722 146.30664 136.01686 -515.5408 0 294700 -515.54116 -515.54116 6.2280114 5.5477698 6.6511785 6.4850858 -515.54116 0 294800 -515.54116 -515.54116 0.0089394533 -0.07789673 -0.045174559 0.14988965 -515.54116 0 294900 -515.54116 -515.54116 -0.046575563 0.0085956726 -0.046452099 -0.10187026 -515.54116 0 295000 -515.54116 -515.54116 -0.00024623272 -0.00028109817 -0.0002884941 -0.0001691059 -515.54116 0 295100 -515.54116 -515.54116 -1.1345093e-07 -4.0031632e-07 1.2998584e-07 -7.0022324e-08 -515.54116 0 295200 -515.54116 -515.54116 1.3704116e-08 1.9270095e-08 1.3905216e-08 7.9370357e-09 -515.54116 0 295286 -515.54116 -515.54116 -7.3308005e-09 8.3295399e-09 -1.6855591e-08 -1.346635e-08 -515.54116 0 Loop time of 1.34993 on 1 procs for 704 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.536954416 -515.541159893 -515.541159893 Force two-norm initial, final = 0.890335 1.98951e-11 Force max component initial, final = 0.824527 1.33215e-11 Final line search alpha, max atom move = 1 1.33215e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1725 | 1.1725 | 1.1725 | 0.0 | 86.85 Neigh | 0.029563 | 0.029563 | 0.029563 | 0.0 | 2.19 Comm | 0.052572 | 0.052572 | 0.052572 | 0.0 | 3.89 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.07 Other | | 0.09422 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295286 -515.44 -515.44 283.49984 -248.5331 -113.51024 1212.5429 -515.44 0 295300 -515.4449 -515.4449 -166.79735 22.276613 -294.04284 -228.62582 -515.4449 0 295400 -515.44556 -515.44556 -4.31718 -4.0797467 -4.1172334 -4.7545599 -515.44556 0 295500 -515.44557 -515.44557 -0.37707624 -0.15064847 0.70064988 -1.6812301 -515.44557 0 295600 -515.44557 -515.44557 0.26206783 0.23482157 0.098159084 0.45322285 -515.44557 0 295700 -515.44557 -515.44557 -0.001836022 -0.0027187431 0.015959928 -0.018749251 -515.44557 0 295800 -515.44557 -515.44557 1.1603461e-05 -5.2011314e-05 8.7982266e-05 -1.1605696e-06 -515.44557 0 295900 -515.44557 -515.44557 1.6315614e-06 -2.673045e-05 5.5663971e-05 -2.4038837e-05 -515.44557 0 296000 -515.44557 -515.44557 7.4909386e-07 3.9861721e-06 7.834836e-06 -9.5737265e-06 -515.44557 0 296100 -515.44557 -515.44557 5.6301732e-09 5.898933e-08 -7.983072e-09 -3.4115739e-08 -515.44557 0 296145 -515.44557 -515.44557 9.7729549e-09 4.10548e-09 1.5858335e-08 9.3550492e-09 -515.44557 0 Loop time of 1.75309 on 1 procs for 859 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.440004503 -515.445569685 -515.445569685 Force two-norm initial, final = 1.04407 1.776e-11 Force max component initial, final = 0.958293 1.25359e-11 Final line search alpha, max atom move = 1 1.25359e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4207 | 1.4207 | 1.4207 | 0.0 | 81.04 Neigh | 0.074541 | 0.074541 | 0.074541 | 0.0 | 4.25 Comm | 0.06537 | 0.06537 | 0.06537 | 0.0 | 3.73 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.06 Other | | 0.1913 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296145 -515.33847 -515.33847 351.45496 -265.70523 -22.446496 1342.5166 -515.33847 0 296200 -515.34482 -515.34482 -4.5191707 -15.874018 1.3447415 0.97176409 -515.34482 0 296300 -515.34494 -515.34494 -16.44539 -26.034658 -11.205779 -12.095731 -515.34494 0 296400 -515.34494 -515.34494 -0.3125446 -0.48231198 -0.32655555 -0.12876627 -515.34494 0 296500 -515.34494 -515.34494 0.11118212 0.087872139 0.12877806 0.11689616 -515.34494 0 296600 -515.34494 -515.34494 -0.00016438455 -0.00045924581 7.2794319e-05 -0.00010670214 -515.34494 0 296700 -515.34494 -515.34494 -2.9889077e-07 1.6837734e-06 -1.41611e-06 -1.1643357e-06 -515.34494 0 296800 -515.34494 -515.34494 -4.528602e-09 -9.4821248e-09 3.6305622e-09 -7.7342433e-09 -515.34494 0 296828 -515.34494 -515.34494 -4.7732898e-08 -6.4038664e-08 -6.2957978e-08 -1.6202052e-08 -515.34494 0 Loop time of 1.43708 on 1 procs for 683 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.338474133 -515.344942321 -515.344942321 Force two-norm initial, final = 1.14828 7.26837e-11 Force max component initial, final = 1.06127 5.0647e-11 Final line search alpha, max atom move = 1 5.0647e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2509 | 1.2509 | 1.2509 | 0.0 | 87.04 Neigh | 0.030434 | 0.030434 | 0.030434 | 0.0 | 2.12 Comm | 0.042313 | 0.042313 | 0.042313 | 0.0 | 2.94 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.06 Other | | 0.1125 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296828 -515.24066 -515.24066 425.44142 -198.74082 46.132866 1428.9322 -515.24066 0 296900 -515.24746 -515.24746 -108.7776 52.008398 -268.57072 -109.77047 -515.24746 0 297000 -515.24759 -515.24759 -0.10727695 -0.067807472 0.62649379 -0.88051716 -515.24759 0 297100 -515.24759 -515.24759 0.018043163 0.027209495 0.1495925 -0.12267251 -515.24759 0 297200 -515.24759 -515.24759 -0.045391353 -0.037742438 -0.032548086 -0.065883536 -515.24759 0 297300 -515.24759 -515.24759 7.0909406e-06 -2.9312958e-06 1.5628225e-05 8.575893e-06 -515.24759 0 297400 -515.24759 -515.24759 -2.8490139e-09 -7.1633674e-09 -2.5183308e-09 1.1346566e-09 -515.24759 0 297500 -515.24759 -515.24759 9.1902929e-09 -2.9242719e-09 1.9012464e-08 1.1482686e-08 -515.24759 0 297533 -515.24759 -515.24759 2.5632602e-09 9.4913813e-09 -9.0799315e-09 7.2783308e-09 -515.24759 0 Loop time of 1.7153 on 1 procs for 705 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.240659992 -515.247586112 -515.247586112 Force two-norm initial, final = 1.20645 1.25816e-11 Force max component initial, final = 1.12992 7.50908e-12 Final line search alpha, max atom move = 1 7.50908e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4446 | 1.4446 | 1.4446 | 0.0 | 84.22 Neigh | 0.048961 | 0.048961 | 0.048961 | 0.0 | 2.85 Comm | 0.027985 | 0.027985 | 0.027985 | 0.0 | 1.63 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.05 Other | | 0.1927 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297533 -515.15222 -515.15222 399.68921 -245.72064 50.752916 1394.0354 -515.15222 0 297600 -515.15846 -515.15846 -8.6723008 -15.404991 -8.0838928 -2.5280181 -515.15846 0 297700 -515.15852 -515.15852 -7.4214746 0.56380978 -14.139392 -8.6888412 -515.15852 0 297800 -515.15852 -515.15852 1.0997303 0.90327616 2.2977637 0.098150997 -515.15852 0 297900 -515.15852 -515.15852 0.88906655 0.82753441 0.28303255 1.5566327 -515.15852 0 298000 -515.15852 -515.15852 -0.0054585248 0.00075238181 -0.0034502973 -0.013677659 -515.15852 0 298100 -515.15852 -515.15852 -4.2370255e-05 2.9589056e-05 -2.6550426e-05 -0.0001301494 -515.15852 0 298200 -515.15852 -515.15852 -9.8858689e-06 -2.0970605e-05 -1.5607086e-06 -7.1262928e-06 -515.15852 0 298300 -515.15852 -515.15852 -5.0669611e-08 1.3334878e-07 -2.131236e-07 -7.2234009e-08 -515.15852 0 298316 -515.15852 -515.15852 -8.7931834e-09 -9.5895543e-10 -1.0044221e-08 -1.5376374e-08 -515.15852 0 Loop time of 1.71854 on 1 procs for 783 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.152224105 -515.158521604 -515.158521604 Force two-norm initial, final = 1.17927 3.17502e-11 Force max component initial, final = 1.10272 1.2162e-11 Final line search alpha, max atom move = 1 1.2162e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4264 | 1.4264 | 1.4264 | 0.0 | 83.00 Neigh | 0.14127 | 0.14127 | 0.14127 | 0.0 | 8.22 Comm | 0.038672 | 0.038672 | 0.038672 | 0.0 | 2.25 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.008781 | 0.008781 | 0.008781 | 0.0 | 0.51 Other | | 0.1032 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298316 -515.07605 -515.07605 374.16665 -230.29083 50.678566 1302.1122 -515.07605 0 298400 -515.0813 -515.0813 -1.4367966 -45.821139 55.141995 -13.631245 -515.0813 0 298500 -515.08131 -515.08131 -0.77184653 2.196471 1.9796385 -6.4916491 -515.08131 0 298600 -515.08131 -515.08131 0.093159977 -0.87962591 0.046722785 1.1123831 -515.08131 0 298700 -515.08131 -515.08131 0.061701849 0.085710538 0.032377045 0.067017963 -515.08131 0 298800 -515.08131 -515.08131 -0.010724432 -0.025138487 -0.014937134 0.0079023246 -515.08131 0 298900 -515.08131 -515.08131 -2.9765692e-06 6.4548618e-05 5.0496662e-05 -0.00012397499 -515.08131 0 299000 -515.08131 -515.08131 -1.7515718e-07 -9.7645346e-07 -5.9071695e-07 1.0416989e-06 -515.08131 0 299100 -515.08131 -515.08131 2.4125028e-09 2.6463902e-09 2.5563378e-09 2.0347802e-09 -515.08131 0 299154 -515.08131 -515.08131 -2.1428164e-09 -4.9947651e-09 4.7553413e-10 -1.9092182e-09 -515.08131 0 Loop time of 1.43936 on 1 procs for 838 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.076046786 -515.081313715 -515.081313715 Force two-norm initial, final = 1.09817 7.27872e-12 Force max component initial, final = 1.03037 3.95426e-12 Final line search alpha, max atom move = 1 3.95426e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2005 | 1.2005 | 1.2005 | 0.0 | 83.41 Neigh | 0.046218 | 0.046218 | 0.046218 | 0.0 | 3.21 Comm | 0.04901 | 0.04901 | 0.04901 | 0.0 | 3.40 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.07 Other | | 0.1424 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299154 -515.0129 -515.0129 311.20929 -277.79192 63.149406 1148.2704 -515.0129 0 299200 -515.01664 -515.01664 11.941958 -4.2132163 31.524239 8.5148527 -515.01664 0 299300 -515.01688 -515.01688 -5.906383 -6.903122 -16.914097 6.0980697 -515.01688 0 299400 -515.01688 -515.01688 -0.89601249 -1.0551639 -1.1456225 -0.48725109 -515.01688 0 299500 -515.01688 -515.01688 -0.045977862 -0.079313982 -0.21673562 0.15811602 -515.01688 0 299600 -515.01688 -515.01688 -0.18015658 -0.17111336 -0.078171998 -0.29118438 -515.01688 0 299700 -515.01688 -515.01688 0.10489273 0.2333589 0.10878842 -0.02746912 -515.01688 0 299800 -515.01688 -515.01688 -0.0025103219 -0.0048568439 0.037592417 -0.040266539 -515.01688 0 299900 -515.01688 -515.01688 -0.030562923 -0.081914169 0.059528265 -0.069302865 -515.01688 0 300000 -515.01688 -515.01688 -0.0011085004 -0.0019479135 -0.00068636237 -0.00069122544 -515.01688 0 300100 -515.01688 -515.01688 0.00018156938 -2.4104507e-05 -7.6134485e-06 0.00057642609 -515.01688 0 300200 -515.01688 -515.01688 6.005385e-08 1.6377135e-07 2.0877136e-07 -1.9238116e-07 -515.01688 0 300300 -515.01688 -515.01688 6.3586099e-08 -1.1540532e-08 9.1541492e-08 1.1075734e-07 -515.01688 0 300307 -515.01688 -515.01688 -3.8359681e-08 -6.6330007e-08 1.6779556e-08 -6.5528593e-08 -515.01688 0 Loop time of 2.22097 on 1 procs for 1153 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.012900462 -515.016878072 -515.016878072 Force two-norm initial, final = 0.977871 7.58453e-11 Force max component initial, final = 0.908943 5.25276e-11 Final line search alpha, max atom move = 1 5.25276e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7983 | 1.7983 | 1.7983 | 0.0 | 80.97 Neigh | 0.072807 | 0.072807 | 0.072807 | 0.0 | 3.28 Comm | 0.12039 | 0.12039 | 0.12039 | 0.0 | 5.42 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.013573 | 0.013573 | 0.013573 | 0.0 | 0.61 Other | | 0.2156 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300307 -514.96299 -514.96299 264.21385 -209.84995 15.958263 986.53323 -514.96299 0 300400 -514.96566 -514.96566 -5.001179 2.8067341 -8.823906 -8.9863653 -514.96566 0 300500 -514.96567 -514.96567 -3.115832 -8.8970178 2.9952424 -3.4457206 -514.96567 0 300600 -514.96568 -514.96568 0.38284755 0.31745966 0.5788396 0.2522434 -514.96568 0 300700 -514.96568 -514.96568 0.0088854 0.012878332 0.052264254 -0.038486386 -514.96568 0 300800 -514.96568 -514.96568 0.0028608069 0.0016540941 -0.0045728099 0.011501137 -514.96568 0 300900 -514.96568 -514.96568 5.0186723e-05 1.0643245e-05 0.00011019378 2.9723148e-05 -514.96568 0 301000 -514.96568 -514.96568 8.158626e-08 3.1697213e-07 -3.0301464e-08 -4.1911885e-08 -514.96568 0 301100 -514.96568 -514.96568 -1.2551206e-09 6.4424188e-10 3.8297224e-09 -8.239326e-09 -514.96568 0 301200 -514.96568 -514.96568 3.5998094e-09 7.2665756e-09 1.7387837e-09 1.7940688e-09 -514.96568 0 301243 -514.96568 -514.96568 1.1160632e-09 3.575581e-09 3.1488404e-11 -2.5887992e-10 -514.96568 0 Loop time of 1.58938 on 1 procs for 936 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.962987776 -514.96567526 -514.96567526 Force two-norm initial, final = 0.831196 3.28338e-12 Force max component initial, final = 0.781139 2.83209e-12 Final line search alpha, max atom move = 1 2.83209e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3511 | 1.3511 | 1.3511 | 0.0 | 85.01 Neigh | 0.035088 | 0.035088 | 0.035088 | 0.0 | 2.21 Comm | 0.037951 | 0.037951 | 0.037951 | 0.0 | 2.39 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.07 Other | | 0.1639 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 57 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301243 -514.92662 -514.92662 178.05229 -141.57823 -5.0102795 680.74538 -514.92662 0 301300 -514.928 -514.928 -5.27818 -14.946774 -1.0727901 0.18502401 -514.928 0 301400 -514.92803 -514.92803 0.0070247374 -0.19865935 0.11746733 0.10226624 -514.92803 0 301500 -514.92803 -514.92803 -0.038108623 0.059538125 0.26153634 -0.43540034 -514.92803 0 301600 -514.92803 -514.92803 0.10487856 0.21605276 0.019700696 0.078882217 -514.92803 0 301700 -514.92803 -514.92803 0.32132331 0.26618078 0.4116348 0.28615435 -514.92803 0 301800 -514.92803 -514.92803 -0.019823724 -0.067140159 -0.060785434 0.068454421 -514.92803 0 301900 -514.92803 -514.92803 0.0052673257 -0.0007518596 0.026576897 -0.01002306 -514.92803 0 302000 -514.92803 -514.92803 0.00022107062 0.00078444236 -0.00042660027 0.00030536977 -514.92803 0 302100 -514.92803 -514.92803 3.5029089e-07 -9.1937543e-06 5.6791141e-06 4.5655129e-06 -514.92803 0 302149 -514.92803 -514.92803 -5.9815195e-09 -1.514048e-08 -3.4000477e-08 3.1196398e-08 -514.92803 0 Loop time of 1.40185 on 1 procs for 906 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.926619514 -514.928028413 -514.928028413 Force two-norm initial, final = 0.576692 3.90235e-11 Force max component initial, final = 0.539141 2.69313e-11 Final line search alpha, max atom move = 1 2.69313e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1931 | 1.1931 | 1.1931 | 0.0 | 85.11 Neigh | 0.038035 | 0.038035 | 0.038035 | 0.0 | 2.71 Comm | 0.038239 | 0.038239 | 0.038239 | 0.0 | 2.73 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.08 Other | | 0.1311 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302149 -514.90259 -514.90259 78.996462 -97.501173 -58.681429 393.17199 -514.90259 0 302200 -514.90312 -514.90312 1.8915147 -0.68398159 3.8361922 2.5223335 -514.90312 0 302300 -514.90313 -514.90313 0.18568661 0.72426259 0.43862054 -0.60582331 -514.90313 0 302354 -514.90313 -514.90313 0.15600176 0.26203978 0.066570465 0.13939503 -514.90313 0 Loop time of 0.384598 on 1 procs for 205 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.902594407 -514.903132438 -514.903132438 Force two-norm initial, final = 0.342894 0.000249547 Force max component initial, final = 0.311431 0.00020758 Final line search alpha, max atom move = 1 0.00020758 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29932 | 0.29932 | 0.29932 | 0.0 | 77.83 Neigh | 0.031715 | 0.031715 | 0.031715 | 0.0 | 8.25 Comm | 0.010547 | 0.010547 | 0.010547 | 0.0 | 2.74 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.07 Other | | 0.04267 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302354 -514.89036 -514.89036 21.794665 -37.588877 -71.037671 174.01054 -514.89036 0 302400 -514.89049 -514.89049 -0.97468488 -1.378854 -4.9383829 3.3931823 -514.89049 0 302500 -514.89049 -514.89049 -0.091392385 -0.46309156 0.09304261 0.095871793 -514.89049 0 302600 -514.89049 -514.89049 -0.10962524 -0.22362233 -0.01122295 -0.094030429 -514.89049 0 302678 -514.89049 -514.89049 -0.090324236 -0.16087797 -0.062360188 -0.047734548 -514.89049 0 Loop time of 0.595072 on 1 procs for 324 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.890360875 -514.890489205 -514.890489205 Force two-norm initial, final = 0.161799 0.000168391 Force max component initial, final = 0.137842 0.000127443 Final line search alpha, max atom move = 1 0.000127443 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52366 | 0.52366 | 0.52366 | 0.0 | 88.00 Neigh | 0.013674 | 0.013674 | 0.013674 | 0.0 | 2.30 Comm | 0.013907 | 0.013907 | 0.013907 | 0.0 | 2.34 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.07 Other | | 0.04335 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302678 -514.89044 -514.89044 -5.6397311 41.168844 -49.563255 -8.524782 -514.89044 0 302700 -514.89045 -514.89045 -0.43233906 -0.98953501 -0.15714462 -0.15033754 -514.89045 0 302800 -514.89045 -514.89045 0.38870443 0.45573018 1.5848516 -0.87446852 -514.89045 0 302900 -514.89045 -514.89045 0.010335012 0.009643153 0.0022259578 0.019135925 -514.89045 0 303000 -514.89045 -514.89045 0.00068257108 2.925075e-05 0.00093871319 0.0010797493 -514.89045 0 303100 -514.89045 -514.89045 -6.9752703e-08 -2.6533837e-07 4.8024279e-07 -4.2416253e-07 -514.89045 0 303190 -514.89045 -514.89045 -4.230496e-09 -6.612245e-09 -4.3382605e-09 -1.7409825e-09 -514.89045 0 Loop time of 1.26022 on 1 procs for 512 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.890436125 -514.890445766 -514.890445766 Force two-norm initial, final = 0.0535439 1.15968e-11 Force max component initial, final = 0.0392625 5.23789e-12 Final line search alpha, max atom move = 1 5.23789e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.062 | 1.062 | 1.062 | 0.0 | 84.27 Neigh | 0.0026193 | 0.0026193 | 0.0026193 | 0.0 | 0.21 Comm | 0.050336 | 0.050336 | 0.050336 | 0.0 | 3.99 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.05 Other | | 0.1445 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303190 -514.90291 -514.90291 -42.168198 116.89862 -39.334867 -204.06834 -514.90291 0 303200 -514.90303 -514.90303 12.954767 83.319261 -72.560981 28.106021 -514.90303 0 303300 -514.90305 -514.90305 1.2966158 0.99471153 1.8362528 1.0588829 -514.90305 0 303400 -514.90305 -514.90305 -0.30818315 -0.6212971 -0.14790599 -0.15534636 -514.90305 0 303500 -514.90305 -514.90305 -0.91810041 -0.86153792 -0.44160499 -1.4511583 -514.90305 0 303600 -514.90305 -514.90305 -0.014432947 -0.012193814 -0.018140554 -0.012964474 -514.90305 0 303700 -514.90305 -514.90305 2.6899076e-06 1.2638215e-05 -6.9904249e-07 -3.8694495e-06 -514.90305 0 303779 -514.90305 -514.90305 2.946642e-10 1.2096808e-09 1.827913e-08 -1.8604818e-08 -514.90305 0 Loop time of 0.816832 on 1 procs for 589 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.902909894 -514.903054826 -514.903054826 Force two-norm initial, final = 0.196888 3.68161e-11 Force max component initial, final = 0.161656 1.47384e-11 Final line search alpha, max atom move = 1 1.47384e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68973 | 0.68973 | 0.68973 | 0.0 | 84.44 Neigh | 0.033694 | 0.033694 | 0.033694 | 0.0 | 4.12 Comm | 0.033181 | 0.033181 | 0.033181 | 0.0 | 4.06 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.07 Other | | 0.05948 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25043 ave 25043 max 25043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25043 Ave neighs/atom = 215.888 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303779 -514.9276 -514.9276 -77.820502 192.27074 -31.414019 -394.31823 -514.9276 0 303800 -514.9281 -514.9281 -0.56466622 -11.293222 -7.3497516 16.948975 -514.9281 0 303900 -514.92814 -514.92814 0.0023992272 3.6587439 -2.2306421 -1.4209042 -514.92814 0 304000 -514.92814 -514.92814 0.091402841 -0.23612561 0.28657525 0.22375888 -514.92814 0 304100 -514.92814 -514.92814 0.17220586 0.066232173 0.21975627 0.23062913 -514.92814 0 304200 -514.92814 -514.92814 0.012975711 0.018735909 0.011721414 0.0084698097 -514.92814 0 304232 -514.92814 -514.92814 0.0034524395 0.0030284746 0.0010034063 0.0063254377 -514.92814 0 Loop time of 0.619492 on 1 procs for 453 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.927601795 -514.92813622 -514.92813622 Force two-norm initial, final = 0.364386 7.55442e-06 Force max component initial, final = 0.312354 5.01084e-06 Final line search alpha, max atom move = 1 5.01084e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5433 | 0.5433 | 0.5433 | 0.0 | 87.70 Neigh | 0.013481 | 0.013481 | 0.013481 | 0.0 | 2.18 Comm | 0.015861 | 0.015861 | 0.015861 | 0.0 | 2.56 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.08 Other | | 0.04626 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304232 -514.96407 -514.96407 -97.200156 285.53625 -21.486356 -555.65037 -514.96407 0 304300 -514.96517 -514.96517 2.3441574 0.64793721 6.1873875 0.19714747 -514.96517 0 304400 -514.96519 -514.96519 0.78326003 1.3786518 1.1019611 -0.13083275 -514.96519 0 304500 -514.96519 -514.96519 -0.10048966 -0.99056452 -1.1577622 1.8468577 -514.96519 0 304600 -514.96519 -514.96519 0.046009507 0.047519117 0.11445404 -0.02394464 -514.96519 0 304700 -514.96519 -514.96519 0.0018886748 0.015778618 -0.0068781925 -0.0032344006 -514.96519 0 304800 -514.96519 -514.96519 1.9228174e-05 -1.5152024e-05 0.0001016161 -2.8779553e-05 -514.96519 0 304900 -514.96519 -514.96519 8.924809e-07 -3.7797778e-06 6.1067653e-06 3.5045522e-07 -514.96519 0 305000 -514.96519 -514.96519 -7.0449504e-07 -5.0166782e-07 -7.3320562e-07 -8.786117e-07 -514.96519 0 305048 -514.96519 -514.96519 9.301452e-09 6.4266533e-09 1.4201577e-08 7.2761255e-09 -514.96519 0 Loop time of 1.27485 on 1 procs for 816 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.964071518 -514.965191038 -514.965191038 Force two-norm initial, final = 0.518776 1.93381e-11 Force max component initial, final = 0.44012 1.12482e-11 Final line search alpha, max atom move = 1 1.12482e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 82.29 Neigh | 0.083117 | 0.083117 | 0.083117 | 0.0 | 6.52 Comm | 0.064087 | 0.064087 | 0.064087 | 0.0 | 5.03 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.06 Other | | 0.07755 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305048 -515.01189 -515.01189 -162.41252 282.38652 -4.1999257 -765.42415 -515.01189 0 305100 -515.01388 -515.01388 -38.042448 10.651197 -66.971454 -57.807086 -515.01388 0 305200 -515.01391 -515.01391 -0.65101308 -1.3882665 -0.88541414 0.32064143 -515.01391 0 305300 -515.01391 -515.01391 -0.19401837 -0.26220354 0.18455133 -0.50440291 -515.01391 0 305400 -515.01391 -515.01391 -0.0023199908 0.13140278 -0.092877687 -0.045485066 -515.01391 0 305483 -515.01391 -515.01391 0.00049315309 0.00051436677 0.00046287147 0.00050222105 -515.01391 0 Loop time of 0.702582 on 1 procs for 435 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.011887002 -515.013912129 -515.013912129 Force two-norm initial, final = 0.677665 7.3812e-07 Force max component initial, final = 0.606222 4.07279e-07 Final line search alpha, max atom move = 1 4.07279e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60527 | 0.60527 | 0.60527 | 0.0 | 86.15 Neigh | 0.02923 | 0.02923 | 0.02923 | 0.0 | 4.16 Comm | 0.023513 | 0.023513 | 0.023513 | 0.0 | 3.35 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.07 Other | | 0.04394 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305483 -515.07176 -515.07176 -258.18729 250.989 -24.229361 -1001.3215 -515.07176 0 305500 -515.07462 -515.07462 -13.774774 -47.322769 13.990755 -7.9923084 -515.07462 0 305600 -515.07504 -515.07504 -2.5656829 2.4884883 -4.9127026 -5.2728345 -515.07504 0 305700 -515.07505 -515.07505 -0.28798753 -1.0064185 1.3178573 -1.1754014 -515.07505 0 305800 -515.07505 -515.07505 0.10339712 0.086898541 0.7621086 -0.53881577 -515.07505 0 305900 -515.07505 -515.07505 -0.015997893 -0.00029759998 0.0032967259 -0.050992803 -515.07505 0 306000 -515.07505 -515.07505 0.0035349526 -0.0049938102 0.012375182 0.0032234859 -515.07505 0 306100 -515.07505 -515.07505 7.5784064e-05 -0.00021123258 0.0013722316 -0.00093364683 -515.07505 0 306200 -515.07505 -515.07505 -1.0894192e-06 -1.0385645e-05 -6.7911526e-06 1.390854e-05 -515.07505 0 306300 -515.07505 -515.07505 -1.8221371e-07 -9.0374463e-08 -2.8554184e-07 -1.7072482e-07 -515.07505 0 306400 -515.07505 -515.07505 -2.6546795e-08 -5.7690741e-08 -8.4077451e-09 -1.3541898e-08 -515.07505 0 306456 -515.07505 -515.07505 -5.3108935e-09 5.3038615e-10 -4.6061397e-09 -1.1856927e-08 -515.07505 0 Loop time of 1.31317 on 1 procs for 973 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.071759885 -515.075046003 -515.075046003 Force two-norm initial, final = 0.855551 1.21083e-11 Force max component initial, final = 0.79294 9.39019e-12 Final line search alpha, max atom move = 1 9.39019e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1159 | 1.1159 | 1.1159 | 0.0 | 84.98 Neigh | 0.029 | 0.029 | 0.029 | 0.0 | 2.21 Comm | 0.048829 | 0.048829 | 0.048829 | 0.0 | 3.72 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.08 Other | | 0.1182 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306456 -515.1453 -515.1453 -379.87069 157.31252 -54.431228 -1242.4934 -515.1453 0 306500 -515.14991 -515.14991 77.915644 96.075389 86.767147 50.904397 -515.14991 0 306600 -515.15034 -515.15034 -0.15656203 1.6666032 -1.6236899 -0.5125994 -515.15034 0 306700 -515.15035 -515.15035 2.6147383 1.5379605 3.939199 2.3670555 -515.15035 0 306800 -515.15035 -515.15035 0.091383099 0.078141756 0.052377876 0.14362966 -515.15035 0 306900 -515.15035 -515.15035 0.00091964256 0.001531548 0.0026500536 -0.001422674 -515.15035 0 307000 -515.15035 -515.15035 4.6565718e-05 0.00012149371 -0.00013360363 0.00015180708 -515.15035 0 307100 -515.15035 -515.15035 9.8666883e-07 -6.9289544e-07 1.7434921e-06 1.9094098e-06 -515.15035 0 307200 -515.15035 -515.15035 -1.1419782e-07 -1.0729669e-07 -1.4235152e-07 -9.2945251e-08 -515.15035 0 307247 -515.15035 -515.15035 -7.1578468e-09 1.2097331e-08 7.5749437e-09 -4.1145815e-08 -515.15035 0 Loop time of 1.26489 on 1 procs for 791 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.145303108 -515.150346617 -515.150346617 Force two-norm initial, final = 1.03605 3.81206e-11 Force max component initial, final = 0.983691 3.25779e-11 Final line search alpha, max atom move = 1 3.25779e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0847 | 1.0847 | 1.0847 | 0.0 | 85.76 Neigh | 0.061941 | 0.061941 | 0.061941 | 0.0 | 4.90 Comm | 0.034482 | 0.034482 | 0.034482 | 0.0 | 2.73 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.07 Other | | 0.0827 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307247 -515.23512 -515.23512 -470.07087 74.873099 -50.454908 -1434.6308 -515.23512 0 307300 -515.24136 -515.24136 -33.870019 -23.728837 23.226401 -101.10762 -515.24136 0 307400 -515.24173 -515.24173 -11.852072 2.7954481 -29.750942 -8.6007201 -515.24173 0 307500 -515.24173 -515.24173 3.3406939 7.5803825 1.7476413 0.69405786 -515.24173 0 307600 -515.24174 -515.24174 0.60029562 2.6520093 -1.9320348 1.0809124 -515.24174 0 307700 -515.24174 -515.24174 0.3438354 0.8387861 0.36558548 -0.17286537 -515.24174 0 307800 -515.24174 -515.24174 -0.043371349 -0.13380464 -0.227716 0.23140659 -515.24174 0 307900 -515.24174 -515.24174 -0.048808694 -0.10054438 -0.11287933 0.066997634 -515.24174 0 308000 -515.24174 -515.24174 0.016932702 0.02754391 0.0086551796 0.014599018 -515.24174 0 308049 -515.24174 -515.24174 0.0037445653 0.0055850435 0.00079119075 0.0048574617 -515.24174 0 Loop time of 1.10165 on 1 procs for 802 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.235115866 -515.241735591 -515.241735591 Force two-norm initial, final = 1.18592 6.22631e-06 Force max component initial, final = 1.1354 4.41788e-06 Final line search alpha, max atom move = 1 4.41788e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86749 | 0.86749 | 0.86749 | 0.0 | 78.74 Neigh | 0.090357 | 0.090357 | 0.090357 | 0.0 | 8.20 Comm | 0.030394 | 0.030394 | 0.030394 | 0.0 | 2.76 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.07 Other | | 0.1124 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 128 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308049 -515.34008 -515.34008 -500.67479 64.790103 -69.90184 -1496.9126 -515.34008 0 308100 -515.34715 -515.34715 119.68724 186.91189 158.43696 13.712856 -515.34715 0 308200 -515.34741 -515.34741 -0.82712911 1.002985 -3.096673 -0.38769929 -515.34741 0 308300 -515.34742 -515.34742 0.86648552 0.92995285 0.62460756 1.0448961 -515.34742 0 308400 -515.34742 -515.34742 -0.065751717 -0.10820345 -0.067573035 -0.021478664 -515.34742 0 308500 -515.34742 -515.34742 0.0071172986 0.00059503959 0.0064354641 0.014321392 -515.34742 0 308600 -515.34742 -515.34742 7.5531124e-05 4.4386955e-05 -0.00025889261 0.00044109903 -515.34742 0 308700 -515.34742 -515.34742 -2.3002089e-06 -2.3414421e-05 -6.6865479e-06 2.3200342e-05 -515.34742 0 308800 -515.34742 -515.34742 1.7909862e-07 -2.6623668e-07 3.2927226e-07 4.7426027e-07 -515.34742 0 308900 -515.34742 -515.34742 -7.6800525e-09 -1.4250267e-08 -1.8292619e-09 -6.9606288e-09 -515.34742 0 309000 -515.34742 -515.34742 -3.0139238e-09 -1.0250216e-08 -3.0087105e-09 4.2171549e-09 -515.34742 0 309031 -515.34742 -515.34742 2.6070284e-09 -4.1119936e-09 7.4709671e-09 4.4621118e-09 -515.34742 0 Loop time of 1.34059 on 1 procs for 982 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.340077245 -515.34741863 -515.34741863 Force two-norm initial, final = 1.23952 8.80292e-12 Force max component initial, final = 1.18417 5.90759e-12 Final line search alpha, max atom move = 1 5.90759e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1392 | 1.1392 | 1.1392 | 0.0 | 84.97 Neigh | 0.040234 | 0.040234 | 0.040234 | 0.0 | 3.00 Comm | 0.061218 | 0.061218 | 0.061218 | 0.0 | 4.57 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.07 Other | | 0.09871 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309031 -515.45504 -515.45504 -435.16587 143.63763 -31.096553 -1418.0387 -515.45504 0 309100 -515.46198 -515.46198 -67.11496 -12.257148 -42.743168 -146.34456 -515.46198 0 309200 -515.46203 -515.46203 1.1697403 2.2870881 5.5749152 -4.3527826 -515.46203 0 309300 -515.46203 -515.46203 0.58991627 0.68643853 -0.35345532 1.4367656 -515.46203 0 309400 -515.46203 -515.46203 0.010018163 0.20163279 0.090651315 -0.26222962 -515.46203 0 309500 -515.46203 -515.46203 7.5472811e-05 -0.00031548947 -0.00022310851 0.00076501642 -515.46203 0 309600 -515.46203 -515.46203 4.7027593e-06 6.1872825e-06 3.5114774e-06 4.409518e-06 -515.46203 0 309682 -515.46203 -515.46203 -1.8333829e-08 1.5311567e-07 -1.1223684e-07 -9.5880314e-08 -515.46203 0 Loop time of 0.81708 on 1 procs for 651 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.455036632 -515.462028052 -515.462028052 Force two-norm initial, final = 1.1827 1.80796e-10 Force max component initial, final = 1.12128 1.21011e-10 Final line search alpha, max atom move = 1 1.21011e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68037 | 0.68037 | 0.68037 | 0.0 | 83.27 Neigh | 0.044636 | 0.044636 | 0.044636 | 0.0 | 5.46 Comm | 0.024202 | 0.024202 | 0.024202 | 0.0 | 2.96 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.08 Other | | 0.06705 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309682 -515.57066 -515.57066 -311.49464 274.50273 37.231824 -1246.2185 -515.57066 0 309700 -515.57567 -515.57567 -21.658505 -105.10687 47.833154 -7.7018006 -515.57567 0 309800 -515.5764 -515.5764 1.7147717 33.571756 1.1974311 -29.624872 -515.5764 0 309900 -515.57641 -515.57641 -0.19170328 -0.040004144 -0.67934635 0.14424067 -515.57641 0 310000 -515.57641 -515.57641 -0.05595919 -0.79304856 0.073086516 0.55208447 -515.57641 0 310100 -515.57641 -515.57641 -0.025288233 -0.027484734 -0.022627319 -0.025752645 -515.57641 0 310200 -515.57641 -515.57641 -0.00045510267 -0.00049492251 -0.00021632479 -0.00065406072 -515.57641 0 310300 -515.57641 -515.57641 -3.1106044e-07 -2.2575793e-06 2.4426876e-06 -1.1182897e-06 -515.57641 0 310393 -515.57641 -515.57641 2.1971833e-08 8.210311e-08 2.7652505e-08 -4.3840118e-08 -515.57641 0 Loop time of 1.62519 on 1 procs for 711 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.570661532 -515.576414777 -515.576414777 Force two-norm initial, final = 1.06197 7.95659e-11 Force max component initial, final = 0.985044 6.48664e-11 Final line search alpha, max atom move = 1 6.48664e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3914 | 1.3914 | 1.3914 | 0.0 | 85.62 Neigh | 0.098834 | 0.098834 | 0.098834 | 0.0 | 6.08 Comm | 0.052054 | 0.052054 | 0.052054 | 0.0 | 3.20 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.05 Other | | 0.08182 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310393 -515.6758 -515.6758 -252.06829 211.67609 94.018473 -1061.8994 -515.6758 0 310400 -515.6788 -515.6788 54.898373 103.11129 -69.95705 131.54088 -515.6788 0 310500 -515.6799 -515.6799 13.307648 24.898593 4.8824639 10.141889 -515.6799 0 310600 -515.67992 -515.67992 -2.3334097 -2.6864656 1.8211425 -6.1349059 -515.67992 0 310700 -515.67992 -515.67992 -1.8848131 3.4517543 -3.9069544 -5.199239 -515.67992 0 310800 -515.67992 -515.67992 -0.48663698 -1.1348137 -0.32786872 0.0027714641 -515.67992 0 310900 -515.67992 -515.67992 -0.48265381 -0.84075712 0.080350895 -0.6875552 -515.67992 0 311000 -515.67992 -515.67992 -0.20293699 -0.090418559 -0.26006629 -0.25832612 -515.67992 0 311100 -515.67992 -515.67992 0.060948089 -0.154197 0.03415659 0.30288468 -515.67992 0 311135 -515.67992 -515.67992 -0.00019135711 -0.0012977781 0.00092828413 -0.00020457732 -515.67992 0 Loop time of 1.49681 on 1 procs for 742 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.675804352 -515.679918727 -515.679918727 Force two-norm initial, final = 0.904879 5.66631e-06 Force max component initial, final = 0.839112 1.07622e-06 Final line search alpha, max atom move = 1 1.07622e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1731 | 1.1731 | 1.1731 | 0.0 | 78.37 Neigh | 0.12122 | 0.12122 | 0.12122 | 0.0 | 8.10 Comm | 0.033935 | 0.033935 | 0.033935 | 0.0 | 2.27 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.06 Other | | 0.1675 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 112 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311135 -515.75824 -515.75824 -206.82136 45.210382 129.60312 -795.27758 -515.75824 0 311200 -515.76054 -515.76054 37.804234 56.192694 47.808126 9.4118819 -515.76054 0 311300 -515.7606 -515.7606 0.96279871 1.0511711 0.037146924 1.8000781 -515.7606 0 311400 -515.7606 -515.7606 0.48184187 0.64525657 -1.589605 2.389874 -515.7606 0 311500 -515.7606 -515.7606 0.0039254839 -0.0080377202 -0.022968943 0.042783115 -515.7606 0 311600 -515.7606 -515.7606 0.019613479 0.0089172423 0.025498946 0.02442425 -515.7606 0 311700 -515.7606 -515.7606 0.0027774571 0.0046850047 0.0010957912 0.0025515754 -515.7606 0 311800 -515.7606 -515.7606 3.2305166e-05 1.4594502e-05 6.4202396e-05 1.81186e-05 -515.7606 0 311850 -515.7606 -515.7606 -2.4427265e-05 -5.1533036e-06 -3.3584124e-05 -3.4544366e-05 -515.7606 0 Loop time of 1.17166 on 1 procs for 715 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.758237315 -515.760596648 -515.760596648 Force two-norm initial, final = 0.6734 3.83873e-08 Force max component initial, final = 0.628303 2.72948e-08 Final line search alpha, max atom move = 1 2.72948e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94028 | 0.94028 | 0.94028 | 0.0 | 80.25 Neigh | 0.074179 | 0.074179 | 0.074179 | 0.0 | 6.33 Comm | 0.060169 | 0.060169 | 0.060169 | 0.0 | 5.14 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.06 Other | | 0.09616 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311850 -515.80952 -515.80952 -85.699836 11.257497 176.74764 -445.10465 -515.80952 0 311900 -515.81028 -515.81028 3.7542101 21.92662 -3.19055 -7.4734393 -515.81028 0 312000 -515.81031 -515.81031 -3.408352 -7.3449885 -13.367985 10.487918 -515.81031 0 312100 -515.81031 -515.81031 -2.296516 -2.0640143 -2.6755929 -2.1499407 -515.81031 0 312200 -515.81031 -515.81031 0.26362353 0.52762634 -0.56396981 0.82721406 -515.81031 0 312300 -515.81031 -515.81031 0.016223291 0.046671503 -0.054745195 0.056743565 -515.81031 0 312400 -515.81031 -515.81031 0.0007768367 0.00089908258 0.0006390812 0.00079234633 -515.81031 0 312500 -515.81031 -515.81031 6.3091178e-05 0.00017659709 -0.00025249749 0.00026517393 -515.81031 0 312600 -515.81031 -515.81031 1.6393488e-07 -1.2235973e-07 5.0760587e-07 1.0655851e-07 -515.81031 0 312617 -515.81031 -515.81031 -3.280786e-08 -3.9491285e-07 2.4295985e-07 5.3529413e-08 -515.81031 0 Loop time of 1.11353 on 1 procs for 767 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.809516482 -515.810312452 -515.810312452 Force two-norm initial, final = 0.398443 3.71181e-10 Force max component initial, final = 0.351595 3.11914e-10 Final line search alpha, max atom move = 1 3.11914e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92572 | 0.92572 | 0.92572 | 0.0 | 83.13 Neigh | 0.035284 | 0.035284 | 0.035284 | 0.0 | 3.17 Comm | 0.027682 | 0.027682 | 0.027682 | 0.0 | 2.49 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.07 Other | | 0.1238 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312617 -515.82593 -515.82593 1.1164442 -99.143404 216.46271 -113.96997 -515.82593 0 312700 -515.82599 -515.82599 2.327577 -7.4484362 7.9521603 6.479007 -515.82599 0 312800 -515.826 -515.826 0.8186086 -1.1641545 -1.1846467 4.804627 -515.826 0 312900 -515.826 -515.826 -0.66218875 0.0078596585 -1.9486312 -0.045794671 -515.826 0 313000 -515.826 -515.826 -0.28257039 -0.50647245 0.17719334 -0.51843204 -515.826 0 313100 -515.826 -515.826 0.1259423 0.18205709 0.25540941 -0.059639616 -515.826 0 313200 -515.826 -515.826 -0.0011725374 -0.1012146 0.0072733971 0.090423592 -515.826 0 313300 -515.826 -515.826 0.026684669 0.025662171 -0.011670332 0.066062169 -515.826 0 313400 -515.826 -515.826 0.010295974 -0.017870376 0.019396584 0.029361715 -515.826 0 313500 -515.826 -515.826 0.011627579 0.019073983 -0.0027877387 0.018596493 -515.826 0 313600 -515.826 -515.826 0.004350296 0.0017545029 0.0092079673 0.0020884179 -515.826 0 313662 -515.826 -515.826 0.0024267922 -0.00078398645 0.013921194 -0.0058568316 -515.826 0 Loop time of 2.72424 on 1 procs for 1045 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.825933753 -515.825996976 -515.825996976 Force two-norm initial, final = 0.210962 1.43897e-05 Force max component initial, final = 0.170974 1.09944e-05 Final line search alpha, max atom move = 1 1.09944e-05 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3484 | 2.3484 | 2.3484 | 0.0 | 86.20 Neigh | 0.058338 | 0.058338 | 0.058338 | 0.0 | 2.14 Comm | 0.056185 | 0.056185 | 0.056185 | 0.0 | 2.06 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.05 Other | | 0.2598 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313662 -515.80829 -515.80829 109.08344 -189.36535 283.77899 232.83669 -515.80829 0 313700 -515.80859 -515.80859 3.2310842 19.672578 12.664498 -22.643824 -515.80859 0 313800 -515.8086 -515.8086 3.9034849 3.3715825 2.7357551 5.6031171 -515.8086 0 313900 -515.8086 -515.8086 -2.4179992 -1.6567797 -4.3013118 -1.2959062 -515.8086 0 314000 -515.8086 -515.8086 0.36864409 0.3198932 -1.179447 1.9654861 -515.8086 0 314100 -515.8086 -515.8086 0.096886424 0.070214595 -0.024801147 0.24524583 -515.8086 0 314200 -515.8086 -515.8086 -0.0015811739 -0.0052495972 -0.0019899269 0.0024960024 -515.8086 0 314300 -515.8086 -515.8086 -0.00123747 -0.00065107626 -0.0010378938 -0.0020234399 -515.8086 0 314400 -515.8086 -515.8086 -1.4772013e-09 5.5329195e-07 -7.905929e-07 2.3286935e-07 -515.8086 0 314481 -515.8086 -515.8086 -6.7421179e-09 -7.8914639e-09 -8.4501271e-09 -3.8847627e-09 -515.8086 0 Loop time of 1.46831 on 1 procs for 819 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.808290288 -515.808602478 -515.808602478 Force two-norm initial, final = 0.336079 1.9703e-11 Force max component initial, final = 0.22414 6.67388e-12 Final line search alpha, max atom move = 1 6.67388e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2562 | 1.2562 | 1.2562 | 0.0 | 85.55 Neigh | 0.024856 | 0.024856 | 0.024856 | 0.0 | 1.69 Comm | 0.027931 | 0.027931 | 0.027931 | 0.0 | 1.90 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.06 Other | | 0.1583 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314481 -515.76183 -515.76183 85.648525 -471.23591 253.92367 474.25782 -515.76183 0 314500 -515.76276 -515.76276 -7.9147483 14.561028 -52.719961 14.414688 -515.76276 0 314600 -515.76283 -515.76283 -0.79816539 0.7698121 -3.2451184 0.08081009 -515.76283 0 314700 -515.76283 -515.76283 -0.39167156 -0.18344432 -0.33225193 -0.65931842 -515.76283 0 314800 -515.76283 -515.76283 -0.062927848 -0.20496337 -0.009656086 0.025835913 -515.76283 0 314900 -515.76283 -515.76283 5.8112065e-06 1.5380216e-05 3.9922385e-05 -3.7868981e-05 -515.76283 0 315000 -515.76283 -515.76283 2.083661e-06 2.1646821e-06 1.288043e-06 2.7982579e-06 -515.76283 0 315047 -515.76283 -515.76283 -5.8940063e-09 -1.0533916e-08 -9.3767858e-09 2.2286833e-09 -515.76283 0 Loop time of 1.01698 on 1 procs for 566 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.761826059 -515.762833605 -515.762833605 Force two-norm initial, final = 0.583601 1.28314e-11 Force max component initial, final = 0.374614 8.32326e-12 Final line search alpha, max atom move = 1 8.32326e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87484 | 0.87484 | 0.87484 | 0.0 | 86.02 Neigh | 0.017473 | 0.017473 | 0.017473 | 0.0 | 1.72 Comm | 0.036818 | 0.036818 | 0.036818 | 0.0 | 3.62 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.06 Other | | 0.08712 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315047 -515.69959 -515.69959 108.97926 -26.033788 -263.95927 616.93083 -515.69959 0 315100 -515.7009 -515.7009 -3.5688376 31.215234 -30.202343 -11.719404 -515.7009 0 315200 -515.70092 -515.70092 3.1830521 2.8460126 1.5117737 5.1913699 -515.70092 0 315300 -515.70093 -515.70093 1.9967521 1.2512525 2.0017475 2.7372563 -515.70093 0 315400 -515.70093 -515.70093 0.053085044 -1.4972917 2.4751735 -0.8186266 -515.70093 0 315500 -515.70093 -515.70093 -0.010917584 0.021826656 -0.024500227 -0.030079182 -515.70093 0 315600 -515.70093 -515.70093 -3.7653876e-05 -0.00019936106 0.00034274456 -0.00025634513 -515.70093 0 315700 -515.70093 -515.70093 -7.697992e-07 4.6342892e-06 -2.9798065e-06 -3.9638802e-06 -515.70093 0 315800 -515.70093 -515.70093 5.5370961e-09 9.468213e-08 -6.3387268e-08 -1.4683574e-08 -515.70093 0 315900 -515.70093 -515.70093 -4.1690182e-09 -7.3346052e-09 -2.8440118e-09 -2.3284377e-09 -515.70093 0 315925 -515.70093 -515.70093 3.400097e-09 1.4300776e-09 5.5110435e-09 3.2591699e-09 -515.70093 0 Loop time of 1.35091 on 1 procs for 878 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699586561 -515.700925655 -515.700925655 Force two-norm initial, final = 0.556901 5.66334e-12 Force max component initial, final = 0.487348 4.35435e-12 Final line search alpha, max atom move = 1 4.35435e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.148 | 1.148 | 1.148 | 0.0 | 84.98 Neigh | 0.050515 | 0.050515 | 0.050515 | 0.0 | 3.74 Comm | 0.064217 | 0.064217 | 0.064217 | 0.0 | 4.75 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.07 Other | | 0.08701 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315925 -515.62818 -515.62818 120.00694 -537.88164 163.0057 734.89677 -515.62818 0 316000 -515.63039 -515.63039 -1.9684548 -7.2746564 -3.3133896 4.6826817 -515.63039 0 316100 -515.6304 -515.6304 -0.40356155 -2.5111373 0.96607558 0.33437703 -515.6304 0 316200 -515.6304 -515.6304 -0.20172891 -0.76144352 0.20745315 -0.051196344 -515.6304 0 316300 -515.6304 -515.6304 0.029243408 0.16148533 -0.12833742 0.054582314 -515.6304 0 316400 -515.6304 -515.6304 0.022644633 0.0095929697 0.024623528 0.033717401 -515.6304 0 316434 -515.6304 -515.6304 0.00099841446 0.0049603793 -0.00017557898 -0.0017895569 -515.6304 0 Loop time of 1.27297 on 1 procs for 509 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.628180285 -515.630397956 -515.630397956 Force two-norm initial, final = 0.764153 4.57743e-06 Force max component initial, final = 0.580587 3.92024e-06 Final line search alpha, max atom move = 1 3.92024e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.111 | 1.111 | 1.111 | 0.0 | 87.28 Neigh | 0.035834 | 0.035834 | 0.035834 | 0.0 | 2.81 Comm | 0.034193 | 0.034193 | 0.034193 | 0.0 | 2.69 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.04 Other | | 0.09125 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316434 -515.55126 -515.55126 217.10975 -421.3741 204.50435 868.199 -515.55126 0 316500 -515.55399 -515.55399 -11.690831 68.023041 -30.601206 -72.494329 -515.55399 0 316600 -515.55401 -515.55401 -0.98375397 -2.0637674 3.2780828 -4.1655772 -515.55401 0 316700 -515.55401 -515.55401 -0.21327906 -0.23948374 -0.075977191 -0.32437624 -515.55401 0 316800 -515.55401 -515.55401 -0.0030361646 0.059552722 -0.05638538 -0.012275836 -515.55401 0 316900 -515.55401 -515.55401 0.0030762137 0.0043560465 0.00074332461 0.00412927 -515.55401 0 317000 -515.55401 -515.55401 2.5462115e-05 3.6857371e-05 8.3260325e-06 3.1202942e-05 -515.55401 0 317100 -515.55401 -515.55401 3.8422327e-08 -3.1130574e-08 -8.4387219e-10 1.4724143e-07 -515.55401 0 317137 -515.55401 -515.55401 -4.9994453e-10 -1.861241e-09 -3.1000576e-09 3.4614651e-09 -515.55401 0 Loop time of 1.56125 on 1 procs for 703 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.551257575 -515.554010921 -515.554010921 Force two-norm initial, final = 0.817703 9.35413e-12 Force max component initial, final = 0.685975 2.73464e-12 Final line search alpha, max atom move = 1 2.73464e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3368 | 1.3368 | 1.3368 | 0.0 | 85.62 Neigh | 0.064568 | 0.064568 | 0.064568 | 0.0 | 4.14 Comm | 0.030411 | 0.030411 | 0.030411 | 0.0 | 1.95 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.06 Other | | 0.1284 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317137 -515.47675 -515.47675 242.89316 -347.38389 180.65485 895.40854 -515.47675 0 317200 -515.47942 -515.47942 5.447368 -1.6880945 2.0112098 16.018989 -515.47942 0 317300 -515.47946 -515.47946 2.9003496 0.53427479 6.2133413 1.9534326 -515.47946 0 317400 -515.47946 -515.47946 0.1071986 -0.15613951 -0.081086339 0.55882164 -515.47946 0 317500 -515.47946 -515.47946 -0.084197132 0.3219452 -0.41703684 -0.15749975 -515.47946 0 317561 -515.47946 -515.47946 0.057525932 0.023112205 0.092601778 0.056863812 -515.47946 0 Loop time of 0.704193 on 1 procs for 424 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.476750068 -515.479459473 -515.479459473 Force two-norm initial, final = 0.809717 8.87117e-05 Force max component initial, final = 0.707596 7.31874e-05 Final line search alpha, max atom move = 1 7.31874e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57772 | 0.57772 | 0.57772 | 0.0 | 82.04 Neigh | 0.052287 | 0.052287 | 0.052287 | 0.0 | 7.43 Comm | 0.019064 | 0.019064 | 0.019064 | 0.0 | 2.71 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.07 Other | | 0.05452 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317561 -515.40907 -515.40907 188.7067 -398.59649 134.21558 830.501 -515.40907 0 317600 -515.41114 -515.41114 69.638899 25.829436 190.2907 -7.203439 -515.41114 0 317700 -515.41128 -515.41128 0.31399249 -3.0513627 4.8578583 -0.86451811 -515.41128 0 317800 -515.41128 -515.41128 -1.9694584 -5.4196754 -0.85285578 0.36415586 -515.41128 0 317900 -515.41128 -515.41128 0.14839358 -0.10840528 0.12668206 0.42690395 -515.41128 0 318000 -515.41128 -515.41128 0.00034388807 -0.00039874678 0.00069186039 0.0007385506 -515.41128 0 318100 -515.41128 -515.41128 3.0480995e-06 5.1895035e-06 1.086638e-05 -6.9115846e-06 -515.41128 0 318200 -515.41128 -515.41128 9.0128378e-08 -9.8667177e-07 -1.3333857e-07 1.3903955e-06 -515.41128 0 318300 -515.41128 -515.41128 7.5906513e-10 1.7532872e-08 1.0293907e-08 -2.5549583e-08 -515.41128 0 318373 -515.41128 -515.41128 -1.9756011e-09 8.3240875e-10 -2.4966469e-09 -4.262565e-09 -515.41128 0 Loop time of 1.64504 on 1 procs for 812 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.409074216 -515.411281501 -515.411281501 Force two-norm initial, final = 0.766707 4.88472e-12 Force max component initial, final = 0.656427 3.36875e-12 Final line search alpha, max atom move = 1 3.36875e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4351 | 1.4351 | 1.4351 | 0.0 | 87.24 Neigh | 0.038468 | 0.038468 | 0.038468 | 0.0 | 2.34 Comm | 0.032516 | 0.032516 | 0.032516 | 0.0 | 1.98 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.06 Other | | 0.1378 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318373 -515.35123 -515.35123 192.48784 -281.79296 120.9585 738.29797 -515.35123 0 318400 -515.35269 -515.35269 14.720841 17.680719 15.699046 10.782759 -515.35269 0 318500 -515.35285 -515.35285 6.4450086 6.9496914 3.8833102 8.5020244 -515.35285 0 318600 -515.35285 -515.35285 0.38355094 -0.63748931 -0.20329511 1.9914372 -515.35285 0 318700 -515.35285 -515.35285 0.10622039 1.1956588 0.087636487 -0.96463408 -515.35285 0 318800 -515.35285 -515.35285 -0.028141673 -0.00086067882 -0.068002696 -0.015561644 -515.35285 0 318900 -515.35285 -515.35285 -0.00059256373 -0.00074746096 -0.00046030658 -0.00056992366 -515.35285 0 319000 -515.35285 -515.35285 -5.4462313e-06 1.2089771e-05 -9.3291517e-06 -1.9099313e-05 -515.35285 0 319100 -515.35285 -515.35285 1.079297e-06 1.2843118e-06 1.1916177e-06 7.6196163e-07 -515.35285 0 319112 -515.35285 -515.35285 -9.5766761e-07 -6.2509206e-09 2.5357881e-07 -3.1203307e-06 -515.35285 0 Loop time of 1.49422 on 1 procs for 739 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.351230464 -515.35285062 -515.35285062 Force two-norm initial, final = 0.657403 2.48894e-09 Force max component initial, final = 0.583646 2.46652e-09 Final line search alpha, max atom move = 1 2.46652e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2484 | 1.2484 | 1.2484 | 0.0 | 83.55 Neigh | 0.041279 | 0.041279 | 0.041279 | 0.0 | 2.76 Comm | 0.029631 | 0.029631 | 0.029631 | 0.0 | 1.98 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.06 Other | | 0.1739 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319112 -515.30613 -515.30613 197.7384 -145.7088 123.55134 615.37264 -515.30613 0 319200 -515.30714 -515.30714 -1.2990775 -1.3441497 -0.61701786 -1.936065 -515.30714 0 319300 -515.30715 -515.30715 -1.4527864 -0.98496611 -2.2383365 -1.1350567 -515.30715 0 319400 -515.30715 -515.30715 -0.9370281 -0.81118186 -0.96306613 -1.0368363 -515.30715 0 319500 -515.30715 -515.30715 -0.070323071 0.031582631 -0.24385492 0.0013030765 -515.30715 0 319600 -515.30715 -515.30715 0.041360587 0.05483448 0.018494198 0.050753084 -515.30715 0 319700 -515.30715 -515.30715 0.014691105 0.0092792225 0.0089257537 0.025868338 -515.30715 0 319800 -515.30715 -515.30715 2.2548778e-05 1.4559176e-05 -0.00031111342 0.00036420058 -515.30715 0 319900 -515.30715 -515.30715 3.5309441e-07 3.0834793e-07 2.9316614e-07 4.5776916e-07 -515.30715 0 320000 -515.30715 -515.30715 5.3741304e-09 3.4620984e-09 -8.3718667e-09 2.103216e-08 -515.30715 0 320003 -515.30715 -515.30715 -4.2946323e-09 -3.5792145e-09 -3.3661382e-09 -5.9385441e-09 -515.30715 0 Loop time of 2.19748 on 1 procs for 891 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.306126013 -515.307145285 -515.307145285 Force two-norm initial, final = 0.528081 1.73463e-11 Force max component initial, final = 0.486549 4.69518e-12 Final line search alpha, max atom move = 1 4.69518e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9488 | 1.9488 | 1.9488 | 0.0 | 88.68 Neigh | 0.036854 | 0.036854 | 0.036854 | 0.0 | 1.68 Comm | 0.032784 | 0.032784 | 0.032784 | 0.0 | 1.49 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.05 Other | | 0.1778 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320003 -515.27547 -515.27547 198.63024 -5.3470591 127.77028 473.46751 -515.27547 0 320100 -515.27598 -515.27598 5.1580762 -5.5490071 9.8841914 11.139044 -515.27598 0 320200 -515.27598 -515.27598 -0.47148752 -1.2896499 -0.45663146 0.33181883 -515.27598 0 320300 -515.27598 -515.27598 0.030753976 -0.063146573 -0.030419851 0.18582835 -515.27598 0 Loop time of 0.731121 on 1 procs for 297 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.275469314 -515.275981778 -515.275981778 Force two-norm initial, final = 0.398722 0.000159679 Force max component initial, final = 0.37441 0.00014695 Final line search alpha, max atom move = 1 0.00014695 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62824 | 0.62824 | 0.62824 | 0.0 | 85.93 Neigh | 0.048579 | 0.048579 | 0.048579 | 0.0 | 6.64 Comm | 0.011382 | 0.011382 | 0.011382 | 0.0 | 1.56 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.05 Other | | 0.04252 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320300 -515.26005 -515.26005 189.37721 123.95974 121.59309 322.57879 -515.26005 0 320400 -515.26022 -515.26022 -3.124535 0.22664311 -4.2830741 -5.317174 -515.26022 0 320500 -515.26022 -515.26022 1.9258938 2.5914542 2.1896818 0.99654552 -515.26022 0 320600 -515.26022 -515.26022 0.65967647 0.63125823 0.74368098 0.6040902 -515.26022 0 320700 -515.26022 -515.26022 -0.021318639 -0.099817016 0.01773973 0.018121368 -515.26022 0 320800 -515.26022 -515.26022 -0.00054552763 -0.00081006512 -0.0012712388 0.00044472098 -515.26022 0 320900 -515.26022 -515.26022 1.8873068e-06 -2.1074154e-05 1.46437e-05 1.2092375e-05 -515.26022 0 321000 -515.26022 -515.26022 1.0973468e-06 -4.5945847e-06 2.8916527e-06 4.9949723e-06 -515.26022 0 Loop time of 1.6182 on 1 procs for 700 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.260049996 -515.260223659 -515.260223659 Force two-norm initial, final = 0.293294 5.84636e-09 Force max component initial, final = 0.255127 3.95067e-09 Final line search alpha, max atom move = 1 3.95067e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4356 | 1.4356 | 1.4356 | 0.0 | 88.72 Neigh | 0.033011 | 0.033011 | 0.033011 | 0.0 | 2.04 Comm | 0.038841 | 0.038841 | 0.038841 | 0.0 | 2.40 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.05 Other | | 0.1098 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321000 -515.26002 -515.26002 81.388189 112.84517 -15.245535 146.56494 -515.26002 0 321100 -515.26005 -515.26005 -0.76502521 1.5220501 2.3831086 -6.2002343 -515.26005 0 321200 -515.26005 -515.26005 0.64783093 1.766073 -0.24313877 0.42055853 -515.26005 0 321300 -515.26005 -515.26005 0.12068474 -0.22123141 0.44306781 0.14021782 -515.26005 0 321400 -515.26005 -515.26005 -0.0012111618 -0.017252226 0.0072627715 0.0063559687 -515.26005 0 321500 -515.26005 -515.26005 -2.9667635e-06 0.0010450302 -0.00073056103 -0.00032336949 -515.26005 0 321600 -515.26005 -515.26005 -5.8895511e-08 -7.7707885e-07 -1.0658276e-07 7.0697508e-07 -515.26005 0 321700 -515.26005 -515.26005 4.0540033e-08 3.8348788e-08 3.5269969e-08 4.8001341e-08 -515.26005 0 321716 -515.26005 -515.26005 1.7466798e-08 1.4262369e-08 1.3316637e-08 2.4821389e-08 -515.26005 0 Loop time of 1.48649 on 1 procs for 716 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.260015491 -515.260052264 -515.260052264 Force two-norm initial, final = 0.149012 3.44445e-11 Force max component initial, final = 0.115933 1.96338e-11 Final line search alpha, max atom move = 1 1.96338e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3092 | 1.3092 | 1.3092 | 0.0 | 88.07 Neigh | 0.013411 | 0.013411 | 0.013411 | 0.0 | 0.90 Comm | 0.044149 | 0.044149 | 0.044149 | 0.0 | 2.97 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.06 Other | | 0.1187 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321716 -515.27477 -515.27477 81.817412 241.85843 -29.413383 33.007189 -515.27477 0 321800 -515.27491 -515.27491 -0.037727995 0.0085938703 0.13343162 -0.25520947 -515.27491 0 321900 -515.27491 -515.27491 0.023465505 0.0079027391 0.084505076 -0.022011299 -515.27491 0 322000 -515.27491 -515.27491 -0.0021134116 -0.0043200578 -0.0020687047 4.8527737e-05 -515.27491 0 322100 -515.27491 -515.27491 0.00012812264 -0.00022208837 0.00051383937 9.2616912e-05 -515.27491 0 322200 -515.27491 -515.27491 4.3131487e-07 6.7191546e-07 -2.1497359e-08 6.435265e-07 -515.27491 0 322300 -515.27491 -515.27491 -5.9291151e-09 -1.4202305e-08 2.6450595e-09 -6.2300996e-09 -515.27491 0 322331 -515.27491 -515.27491 -8.2685038e-09 -1.4847518e-08 6.598088e-09 -1.6556081e-08 -515.27491 0 Loop time of 1.23158 on 1 procs for 615 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.274766884 -515.27491066 -515.27491066 Force two-norm initial, final = 0.205191 1.84853e-11 Force max component initial, final = 0.191319 1.30969e-11 Final line search alpha, max atom move = 1 1.30969e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.096 | 1.096 | 1.096 | 0.0 | 88.99 Neigh | 0.0054183 | 0.0054183 | 0.0054183 | 0.0 | 0.44 Comm | 0.022808 | 0.022808 | 0.022808 | 0.0 | 1.85 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.06 Other | | 0.1065 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322331 -515.3029 -515.3029 -27.637622 221.74857 -58.027515 -246.63392 -515.3029 0 322400 -515.30349 -515.30349 14.075929 15.10905 19.762882 7.3558556 -515.30349 0 322500 -515.30351 -515.30351 1.4287878 4.1024845 -0.41551874 0.59939753 -515.30351 0 322600 -515.30351 -515.30351 -0.0028043841 0.5563114 -0.31573382 -0.24899073 -515.30351 0 322700 -515.30351 -515.30351 -0.53149377 0.36515562 1.162001 -3.1216379 -515.30351 0 322800 -515.30351 -515.30351 0.15650678 0.20332943 0.07120971 0.19498119 -515.30351 0 322900 -515.30351 -515.30351 -0.1099321 -0.15659831 -0.11082844 -0.062369541 -515.30351 0 323000 -515.30351 -515.30351 0.0041650542 0.025953057 0.014713961 -0.028171856 -515.30351 0 323100 -515.30351 -515.30351 0.001732527 0.0045317899 -0.0017524555 0.0024182467 -515.30351 0 323188 -515.30351 -515.30351 4.2170353e-05 3.4547495e-05 3.4091618e-05 5.7871946e-05 -515.30351 0 Loop time of 2.21476 on 1 procs for 857 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.302896043 -515.303511455 -515.303511455 Force two-norm initial, final = 0.29053 8.25221e-08 Force max component initial, final = 0.195103 4.57822e-08 Final line search alpha, max atom move = 1 4.57822e-08 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9242 | 1.9242 | 1.9242 | 0.0 | 86.88 Neigh | 0.069876 | 0.069876 | 0.069876 | 0.0 | 3.16 Comm | 0.068673 | 0.068673 | 0.068673 | 0.0 | 3.10 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.05 Other | | 0.1508 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323188 -515.34379 -515.34379 -163.96772 179.82397 -82.452742 -589.2744 -515.34379 0 323200 -515.34496 -515.34496 7.1529589 69.855481 -56.314797 7.9181923 -515.34496 0 323300 -515.34521 -515.34521 7.6406577 5.3999065 5.6296685 11.892398 -515.34521 0 323400 -515.34522 -515.34522 2.5482238 3.4114241 7.2098352 -2.976588 -515.34522 0 323500 -515.34522 -515.34522 -1.8130119 -3.2463356 -0.67176805 -1.5209321 -515.34522 0 323600 -515.34522 -515.34522 0.047003219 0.05043705 0.050513188 0.040059417 -515.34522 0 323700 -515.34522 -515.34522 0.0017702504 -0.0025352997 -0.018102892 0.025948943 -515.34522 0 323800 -515.34522 -515.34522 3.0476549e-06 1.0580176e-05 1.6098505e-05 -1.7535717e-05 -515.34522 0 323881 -515.34522 -515.34522 -1.0524087e-05 -1.8560667e-05 -2.4938511e-06 -1.0517743e-05 -515.34522 0 Loop time of 1.7397 on 1 procs for 693 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.343789313 -515.34521997 -515.34521997 Force two-norm initial, final = 0.517645 1.751e-08 Force max component initial, final = 0.466128 1.46782e-08 Final line search alpha, max atom move = 1 1.46782e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4923 | 1.4923 | 1.4923 | 0.0 | 85.78 Neigh | 0.030263 | 0.030263 | 0.030263 | 0.0 | 1.74 Comm | 0.041072 | 0.041072 | 0.041072 | 0.0 | 2.36 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.05 Other | | 0.1751 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323881 -515.39645 -515.39645 -164.05598 317.39433 -77.380869 -732.18141 -515.39645 0 323900 -515.39826 -515.39826 -83.336907 -210.96161 38.877685 -77.926794 -515.39826 0 324000 -515.39855 -515.39855 -0.98832838 11.843719 -8.6601359 -6.1485685 -515.39855 0 324100 -515.39855 -515.39855 2.4280659 -0.19765037 7.524143 -0.04229479 -515.39855 0 324200 -515.39855 -515.39855 0.11650953 -0.39268693 0.97918952 -0.236974 -515.39855 0 324300 -515.39855 -515.39855 0.051681013 0.055867728 0.065879505 0.033295805 -515.39855 0 324400 -515.39855 -515.39855 -0.016563389 -0.013823168 -0.027502655 -0.0083643448 -515.39855 0 324500 -515.39855 -515.39855 0.00030985779 -5.2881024e-05 0.00039292604 0.00058952835 -515.39855 0 324600 -515.39855 -515.39855 -1.3577536e-08 5.2716617e-06 -3.2215257e-06 -2.0908686e-06 -515.39855 0 324700 -515.39855 -515.39855 1.4300892e-08 -7.0665329e-10 1.297086e-08 3.063847e-08 -515.39855 0 324728 -515.39855 -515.39855 3.5657616e-08 4.1480239e-08 5.6409547e-08 9.0830629e-09 -515.39855 0 Loop time of 1.47104 on 1 procs for 847 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.396445682 -515.398552754 -515.398552754 Force two-norm initial, final = 0.662514 5.59548e-11 Force max component initial, final = 0.57907 4.46054e-11 Final line search alpha, max atom move = 1 4.46054e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2564 | 1.2564 | 1.2564 | 0.0 | 85.41 Neigh | 0.062791 | 0.062791 | 0.062791 | 0.0 | 4.27 Comm | 0.029486 | 0.029486 | 0.029486 | 0.0 | 2.00 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.06 Other | | 0.1212 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324728 -515.45826 -515.45826 -225.26733 265.0086 -166.47874 -774.33186 -515.45826 0 324800 -515.46091 -515.46091 -12.566299 -6.0804465 -13.144461 -18.47399 -515.46091 0 324900 -515.46095 -515.46095 -2.2702058 -3.0376585 -1.7567558 -2.0162032 -515.46095 0 325000 -515.46095 -515.46095 -0.69112045 -0.28786944 -0.097531454 -1.6879605 -515.46095 0 325100 -515.46095 -515.46095 0.76988661 1.1429422 -0.82539029 1.9921079 -515.46095 0 325200 -515.46095 -515.46095 0.6209603 1.2470064 0.54150513 0.074369337 -515.46095 0 325300 -515.46095 -515.46095 -0.039316169 -0.022147621 -0.015278352 -0.080522534 -515.46095 0 325400 -515.46095 -515.46095 -0.0027802967 -0.045839172 -0.00068300712 0.038181289 -515.46095 0 325500 -515.46095 -515.46095 2.5609975e-05 4.8374134e-05 9.5357107e-05 -6.6901314e-05 -515.46095 0 325600 -515.46095 -515.46095 7.0927344e-08 -1.5624351e-06 2.5115854e-06 -7.3636834e-07 -515.46095 0 325700 -515.46095 -515.46095 -5.1910764e-08 -6.6260328e-08 -5.2895072e-08 -3.6576892e-08 -515.46095 0 325706 -515.46095 -515.46095 -2.3450202e-08 -2.8889501e-08 -3.0692623e-08 -1.0768483e-08 -515.46095 0 Loop time of 1.64294 on 1 procs for 978 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.45826092 -515.460950429 -515.460950429 Force two-norm initial, final = 0.695561 3.57141e-11 Force max component initial, final = 0.612276 2.42642e-11 Final line search alpha, max atom move = 1 2.42642e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4222 | 1.4222 | 1.4222 | 0.0 | 86.56 Neigh | 0.044237 | 0.044237 | 0.044237 | 0.0 | 2.69 Comm | 0.047956 | 0.047956 | 0.047956 | 0.0 | 2.92 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.06 Other | | 0.1273 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325706 -515.5259 -515.5259 -251.26927 299.35186 -244.32411 -808.83555 -515.5259 0 325800 -515.52876 -515.52876 0.34271864 -27.409059 18.323066 10.114149 -515.52876 0 325900 -515.52883 -515.52883 0.91433129 0.74277769 0.67171671 1.3284995 -515.52883 0 326000 -515.52883 -515.52883 -0.22447766 0.059452739 0.41985442 -1.1527401 -515.52883 0 326100 -515.52883 -515.52883 -0.075575849 0.21055086 -0.12521777 -0.31206063 -515.52883 0 326200 -515.52883 -515.52883 -0.0085914617 -0.010684757 -0.0095188967 -0.0055707312 -515.52883 0 326249 -515.52883 -515.52883 -5.945142e-05 -0.00053253895 0.00031840974 3.5774955e-05 -515.52883 0 Loop time of 0.800911 on 1 procs for 543 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.525897765 -515.528826261 -515.528826261 Force two-norm initial, final = 0.744239 6.27049e-07 Force max component initial, final = 0.639393 4.2079e-07 Final line search alpha, max atom move = 1 4.2079e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62849 | 0.62849 | 0.62849 | 0.0 | 78.47 Neigh | 0.06507 | 0.06507 | 0.06507 | 0.0 | 8.12 Comm | 0.036955 | 0.036955 | 0.036955 | 0.0 | 4.61 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.07 Other | | 0.06971 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326249 -515.59363 -515.59363 -193.09663 375.93462 -224.48745 -730.73707 -515.59363 0 326300 -515.59602 -515.59602 -43.047627 -64.700883 -67.823381 3.3813843 -515.59602 0 326400 -515.59614 -515.59614 1.7789063 3.8756631 1.7772383 -0.31618251 -515.59614 0 326500 -515.59614 -515.59614 -2.5948397 -3.4631815 -0.084808562 -4.2365292 -515.59614 0 326600 -515.59614 -515.59614 0.18750925 0.27599426 -0.049913988 0.33644749 -515.59614 0 326700 -515.59614 -515.59614 -0.022763832 -0.062847909 -0.21841814 0.21297455 -515.59614 0 326800 -515.59614 -515.59614 0.01216192 0.0049951884 -0.0020419676 0.03353254 -515.59614 0 326900 -515.59614 -515.59614 -0.042478117 -0.031186195 -0.047308812 -0.048939345 -515.59614 0 327000 -515.59614 -515.59614 0.0012839178 0.010407144 0.0065839979 -0.013139389 -515.59614 0 327100 -515.59614 -515.59614 9.3774206e-06 1.4248634e-05 1.60255e-05 -2.1418721e-06 -515.59614 0 327147 -515.59614 -515.59614 4.7210908e-07 4.2443721e-07 1.8804424e-06 -8.8855241e-07 -515.59614 0 Loop time of 2.26279 on 1 procs for 898 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.593634266 -515.596138604 -515.596138604 Force two-norm initial, final = 0.705654 1.73091e-09 Force max component initial, final = 0.577499 1.48593e-09 Final line search alpha, max atom move = 1 1.48593e-09 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.967 | 1.967 | 1.967 | 0.0 | 86.93 Neigh | 0.088239 | 0.088239 | 0.088239 | 0.0 | 3.90 Comm | 0.033226 | 0.033226 | 0.033226 | 0.0 | 1.47 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.05 Other | | 0.1731 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327147 -515.65335 -515.65335 -121.51973 395.42444 -215.59845 -544.38516 -515.65335 0 327200 -515.65486 -515.65486 10.982715 -0.0077772273 14.015249 18.940672 -515.65486 0 327300 -515.65489 -515.65489 0.13640801 0.86844099 -1.0352724 0.57605539 -515.65489 0 327400 -515.65489 -515.65489 -1.4173797 -0.70490627 -2.0639574 -1.4832754 -515.65489 0 327500 -515.65489 -515.65489 -0.37708887 -0.065814002 -1.5061733 0.44072074 -515.65489 0 327600 -515.65489 -515.65489 0.0070946643 0.0033217993 -0.0015428808 0.019505075 -515.65489 0 327700 -515.65489 -515.65489 0.00079286526 -0.0027019709 -0.002524572 0.0076051386 -515.65489 0 327784 -515.65489 -515.65489 2.0814868e-05 7.8014443e-05 8.8363094e-05 -0.00010393293 -515.65489 0 Loop time of 1.536 on 1 procs for 637 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.653353744 -515.654893851 -515.654893851 Force two-norm initial, final = 0.584162 2.0971e-07 Force max component initial, final = 0.430129 8.21267e-08 Final line search alpha, max atom move = 1 8.21267e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2889 | 1.2889 | 1.2889 | 0.0 | 83.91 Neigh | 0.020984 | 0.020984 | 0.020984 | 0.0 | 1.37 Comm | 0.059885 | 0.059885 | 0.059885 | 0.0 | 3.90 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.05 Other | | 0.1653 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327784 -515.69489 -515.69489 -129.94462 137.2027 -245.75563 -281.28094 -515.69489 0 327800 -515.69545 -515.69545 19.748992 51.989326 5.5775433 1.6801059 -515.69545 0 327900 -515.69551 -515.69551 12.82204 11.927359 18.867553 7.6712074 -515.69551 0 328000 -515.69551 -515.69551 -0.1237805 0.78331768 -1.148518 -0.0061411989 -515.69551 0 328100 -515.69551 -515.69551 0.26615089 2.8779581 -1.3082294 -0.77127601 -515.69551 0 328200 -515.69551 -515.69551 -0.063231073 -0.01134332 -0.11803186 -0.060318037 -515.69551 0 328300 -515.69551 -515.69551 -0.0046822895 -0.0085295415 0.00020104301 -0.0057183699 -515.69551 0 328400 -515.69551 -515.69551 -3.826782e-05 -6.9248295e-06 -6.1823213e-05 -4.6055417e-05 -515.69551 0 328500 -515.69551 -515.69551 -3.0959214e-08 7.3034244e-07 -1.2073925e-06 3.8417239e-07 -515.69551 0 328600 -515.69551 -515.69551 -6.3108432e-08 2.4195733e-08 -2.0855076e-07 -4.970273e-09 -515.69551 0 328605 -515.69551 -515.69551 2.4951985e-09 1.5317662e-08 -5.8467594e-09 -1.9853066e-09 -515.69551 0 Loop time of 1.51095 on 1 procs for 821 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.694892227 -515.695511634 -515.695511634 Force two-norm initial, final = 0.334747 2.75521e-11 Force max component initial, final = 0.222214 1.20984e-11 Final line search alpha, max atom move = 1 1.20984e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2936 | 1.2936 | 1.2936 | 0.0 | 85.62 Neigh | 0.055973 | 0.055973 | 0.055973 | 0.0 | 3.70 Comm | 0.035245 | 0.035245 | 0.035245 | 0.0 | 2.33 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.07 Other | | 0.1248 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328605 -515.70935 -515.70935 -41.982542 114.26362 -192.90765 -47.303592 -515.70935 0 328700 -515.70942 -515.70942 -1.389716 -0.65769773 2.2987593 -5.8102097 -515.70942 0 328800 -515.70942 -515.70942 1.9945777 3.0646603 0.17547493 2.743598 -515.70942 0 328900 -515.70942 -515.70942 0.08054647 -0.72806529 0.069496704 0.90020799 -515.70942 0 329000 -515.70942 -515.70942 0.01415459 -0.076602287 -0.0026565506 0.12172261 -515.70942 0 329037 -515.70942 -515.70942 -0.030394541 -0.027277435 -0.028093161 -0.035813027 -515.70942 0 Loop time of 0.87102 on 1 procs for 432 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70935235 -515.709419379 -515.709419379 Force two-norm initial, final = 0.184732 4.22595e-05 Force max component initial, final = 0.152382 2.8289e-05 Final line search alpha, max atom move = 1 2.8289e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75023 | 0.75023 | 0.75023 | 0.0 | 86.13 Neigh | 0.010253 | 0.010253 | 0.010253 | 0.0 | 1.18 Comm | 0.029991 | 0.029991 | 0.029991 | 0.0 | 3.44 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.07 Other | | 0.07987 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329037 -515.69097 -515.69097 118.91575 121.33036 -116.96203 352.37892 -515.69097 0 329100 -515.69137 -515.69137 27.510485 50.718401 11.309744 20.50331 -515.69137 0 329200 -515.69138 -515.69138 -0.2007121 -0.030171912 -0.37648503 -0.19547937 -515.69138 0 329300 -515.69138 -515.69138 -0.07792217 -0.10550608 0.00045808262 -0.12871851 -515.69138 0 329400 -515.69138 -515.69138 0.07019607 0.73823969 0.12606118 -0.65371266 -515.69138 0 329500 -515.69138 -515.69138 0.0040171507 0.005748547 0.0027842147 0.0035186903 -515.69138 0 329505 -515.69138 -515.69138 -0.0020928183 0.00050586158 0.0077365289 -0.014520845 -515.69138 0 Loop time of 0.796636 on 1 procs for 468 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.690969371 -515.69138398 -515.69138398 Force two-norm initial, final = 0.320721 1.36884e-05 Force max component initial, final = 0.278343 1.14696e-05 Final line search alpha, max atom move = 1 1.14696e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65555 | 0.65555 | 0.65555 | 0.0 | 82.29 Neigh | 0.023857 | 0.023857 | 0.023857 | 0.0 | 2.99 Comm | 0.020023 | 0.020023 | 0.020023 | 0.0 | 2.51 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.07 Other | | 0.09649 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329505 -515.64098 -515.64098 207.37187 77.460337 -108.69643 653.35171 -515.64098 0 329600 -515.64258 -515.64258 -2.3215045 -1.8421469 3.9790546 -9.1014211 -515.64258 0 329700 -515.64258 -515.64258 -0.072347222 -0.10269576 -0.046309379 -0.068036528 -515.64258 0 329800 -515.64258 -515.64258 0.01081789 -0.026686582 0.058852183 0.00028807027 -515.64258 0 329900 -515.64258 -515.64258 -7.7535984e-05 0.00090064554 -0.00078131223 -0.00035194126 -515.64258 0 330000 -515.64258 -515.64258 1.0061636e-10 -2.1075788e-08 -1.8615059e-07 2.0752822e-07 -515.64258 0 330026 -515.64258 -515.64258 7.0093712e-08 2.3763719e-08 1.1762695e-07 6.8890473e-08 -515.64258 0 Loop time of 0.824499 on 1 procs for 521 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.640979117 -515.642580984 -515.642580984 Force two-norm initial, final = 0.558205 1.12613e-10 Force max component initial, final = 0.516126 9.29394e-11 Final line search alpha, max atom move = 1 9.29394e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68154 | 0.68154 | 0.68154 | 0.0 | 82.66 Neigh | 0.051818 | 0.051818 | 0.051818 | 0.0 | 6.28 Comm | 0.022252 | 0.022252 | 0.022252 | 0.0 | 2.70 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.08 Other | | 0.06813 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330026 -515.56585 -515.56585 229.18917 -82.100236 -135.4963 905.16404 -515.56585 0 330100 -515.56909 -515.56909 -14.223884 -24.701894 3.8775214 -21.84728 -515.56909 0 330200 -515.5691 -515.5691 1.3381227 1.4609791 0.80033411 1.753055 -515.5691 0 330280 -515.5691 -515.5691 0.10297168 0.12696524 0.098511907 0.083437907 -515.5691 0 Loop time of 0.40728 on 1 procs for 254 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.565848153 -515.569095486 -515.569095486 Force two-norm initial, final = 0.773222 0.000161893 Force max component initial, final = 0.715158 0.000100342 Final line search alpha, max atom move = 1 0.000100342 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32798 | 0.32798 | 0.32798 | 0.0 | 80.53 Neigh | 0.031502 | 0.031502 | 0.031502 | 0.0 | 7.73 Comm | 0.012488 | 0.012488 | 0.012488 | 0.0 | 3.07 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.08 Other | | 0.03492 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330280 -515.47542 -515.47542 249.8556 -268.57703 -87.734121 1105.8779 -515.47542 0 330300 -515.47965 -515.47965 -8.1891942 12.193677 -37.734862 0.97360296 -515.47965 0 330400 -515.48004 -515.48004 0.87390147 -0.51820352 -0.55572397 3.6956319 -515.48004 0 330500 -515.48005 -515.48005 1.9551307 2.6619645 1.9777964 1.2256311 -515.48005 0 330600 -515.48005 -515.48005 1.3184564 0.87794494 1.8279518 1.2494725 -515.48005 0 330700 -515.48005 -515.48005 0.0049767216 0.007375792 0.01786329 -0.010308917 -515.48005 0 330800 -515.48005 -515.48005 -0.00063579195 -0.00085897034 -0.0013892725 0.00034086698 -515.48005 0 330900 -515.48005 -515.48005 -1.5761569e-06 2.3617245e-05 -1.9873346e-05 -8.4723693e-06 -515.48005 0 331000 -515.48005 -515.48005 -2.6147216e-07 -2.2292465e-07 -4.679896e-07 -9.3502214e-08 -515.48005 0 331100 -515.48005 -515.48005 -1.5792747e-08 -4.898595e-09 -2.5642211e-08 -1.6837434e-08 -515.48005 0 331120 -515.48005 -515.48005 -2.2285263e-08 -7.0541069e-08 -5.5951913e-09 9.2804708e-09 -515.48005 0 Loop time of 1.49347 on 1 procs for 840 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.475418628 -515.480046927 -515.480046927 Force two-norm initial, final = 0.958557 5.73122e-11 Force max component initial, final = 0.873914 5.57656e-11 Final line search alpha, max atom move = 1 5.57656e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2284 | 1.2284 | 1.2284 | 0.0 | 82.25 Neigh | 0.061689 | 0.061689 | 0.061689 | 0.0 | 4.13 Comm | 0.070276 | 0.070276 | 0.070276 | 0.0 | 4.71 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.06 Other | | 0.132 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331120 -515.37774 -515.37774 316.13066 -287.76105 -12.772825 1248.9258 -515.37774 0 331200 -515.38342 -515.38342 -3.3434824 -16.789352 -1.2473708 8.006275 -515.38342 0 331300 -515.38347 -515.38347 0.87135256 0.20857254 2.6597024 -0.25421723 -515.38347 0 331400 -515.38347 -515.38347 0.1638956 0.57728427 -0.60276345 0.51716599 -515.38347 0 331500 -515.38347 -515.38347 -0.016879202 -0.633766 0.28747116 0.29565724 -515.38347 0 331600 -515.38347 -515.38347 -0.092616414 -0.089224394 -0.077199092 -0.11142575 -515.38347 0 331700 -515.38347 -515.38347 0.0012431822 0.0020288181 0.00099109507 0.0007096335 -515.38347 0 331800 -515.38347 -515.38347 -0.00022557134 -0.00020510641 -0.00016469307 -0.00030691454 -515.38347 0 331819 -515.38347 -515.38347 8.2769837e-07 -4.2206306e-05 -7.2169349e-05 0.00011685875 -515.38347 0 Loop time of 1.23662 on 1 procs for 699 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.377744507 -515.383470487 -515.383470487 Force two-norm initial, final = 1.07585 1.336e-07 Force max component initial, final = 0.987159 9.23541e-08 Final line search alpha, max atom move = 1 9.23541e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92807 | 0.92807 | 0.92807 | 0.0 | 75.05 Neigh | 0.12386 | 0.12386 | 0.12386 | 0.0 | 10.02 Comm | 0.038148 | 0.038148 | 0.038148 | 0.0 | 3.08 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.05 Other | | 0.1457 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331819 -515.28148 -515.28148 381.91678 -249.88078 42.558846 1353.0723 -515.28148 0 331900 -515.28766 -515.28766 19.063516 33.156415 -28.364565 52.398697 -515.28766 0 332000 -515.28777 -515.28777 2.1800861 2.258307 3.2274667 1.0544845 -515.28777 0 332100 -515.28777 -515.28777 -1.0601633 -0.92062976 -0.34940469 -1.9104556 -515.28777 0 332200 -515.28777 -515.28777 0.015661907 -0.0024836574 -0.14831945 0.19778883 -515.28777 0 332300 -515.28777 -515.28777 3.4015412e-05 4.0082728e-05 -0.00012936368 0.00019132719 -515.28777 0 332400 -515.28777 -515.28777 5.1671431e-07 -9.6853685e-07 -6.7970557e-07 3.1983853e-06 -515.28777 0 332500 -515.28777 -515.28777 1.6220393e-08 -2.6893574e-07 7.2569637e-08 2.4502728e-07 -515.28777 0 332573 -515.28777 -515.28777 1.2890595e-08 1.4639628e-08 1.7586119e-08 6.4460391e-09 -515.28777 0 Loop time of 1.38523 on 1 procs for 754 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.281484649 -515.287766821 -515.287766821 Force two-norm initial, final = 1.15077 2.38041e-11 Force max component initial, final = 1.06976 1.39076e-11 Final line search alpha, max atom move = 1 1.39076e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1939 | 1.1939 | 1.1939 | 0.0 | 86.19 Neigh | 0.05524 | 0.05524 | 0.05524 | 0.0 | 3.99 Comm | 0.043569 | 0.043569 | 0.043569 | 0.0 | 3.15 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.06 Other | | 0.0916 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332573 -515.19243 -515.19243 385.82535 -272.45024 82.916366 1347.0099 -515.19243 0 332600 -515.1978 -515.1978 18.717978 61.752064 -15.317514 9.7193857 -515.1978 0 332700 -515.19836 -515.19836 1.324202 5.1130812 5.448612 -6.5890871 -515.19836 0 332800 -515.19836 -515.19836 0.29583704 0.12071514 0.4544627 0.31233329 -515.19836 0 332900 -515.19836 -515.19836 0.0012573537 0.0068581457 -0.0020853922 -0.0010006925 -515.19836 0 333000 -515.19836 -515.19836 -2.839634e-07 5.7341271e-07 1.8443963e-06 -3.2696992e-06 -515.19836 0 333100 -515.19836 -515.19836 -2.4417843e-07 -3.50224e-07 -2.4343933e-07 -1.3887197e-07 -515.19836 0 333154 -515.19836 -515.19836 4.4942134e-08 5.018827e-08 1.4942008e-08 6.9696126e-08 -515.19836 0 Loop time of 0.896451 on 1 procs for 581 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.192427422 -515.198361154 -515.198361154 Force two-norm initial, final = 1.14637 6.94787e-11 Force max component initial, final = 1.06532 5.51161e-11 Final line search alpha, max atom move = 1 5.51161e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77605 | 0.77605 | 0.77605 | 0.0 | 86.57 Neigh | 0.030705 | 0.030705 | 0.030705 | 0.0 | 3.43 Comm | 0.02034 | 0.02034 | 0.02034 | 0.0 | 2.27 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.07 Other | | 0.06863 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333154 -515.11486 -515.11486 385.33482 -227.81364 107.39584 1276.4223 -515.11486 0 333200 -515.11982 -515.11982 -41.649796 -11.211782 -43.569807 -70.167798 -515.11982 0 333300 -515.11997 -515.11997 -0.2642059 0.04872069 -0.89677617 0.055437782 -515.11997 0 333400 -515.11997 -515.11997 0.39952231 0.10005273 0.63833363 0.46018057 -515.11997 0 333500 -515.11997 -515.11997 0.0012036036 0.0065744298 0.00098332989 -0.0039469489 -515.11997 0 333600 -515.11997 -515.11997 -1.1361257e-06 -9.7614011e-07 -1.1654509e-06 -1.266786e-06 -515.11997 0 333700 -515.11997 -515.11997 4.8117538e-09 -1.4535434e-09 7.7916917e-09 8.0971132e-09 -515.11997 0 333782 -515.11997 -515.11997 4.63003e-09 3.4474221e-09 3.8277647e-09 6.614903e-09 -515.11997 0 Loop time of 0.787835 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.114858864 -515.119967412 -515.119967412 Force two-norm initial, final = 1.08009 1.20624e-11 Force max component initial, final = 1.00984 5.23301e-12 Final line search alpha, max atom move = 1 5.23301e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65387 | 0.65387 | 0.65387 | 0.0 | 83.00 Neigh | 0.045476 | 0.045476 | 0.045476 | 0.0 | 5.77 Comm | 0.023376 | 0.023376 | 0.023376 | 0.0 | 2.97 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.08 Other | | 0.06433 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333782 -515.05016 -515.05016 319.02232 -273.21583 91.357794 1138.925 -515.05016 0 333800 -515.05344 -515.05344 5.5130579 -48.124732 -28.300034 92.96394 -515.05344 0 333900 -515.05401 -515.05401 -6.1124173 -13.210948 -34.469898 29.343594 -515.05401 0 334000 -515.05403 -515.05403 5.2239978 8.6370037 8.2246825 -1.1896929 -515.05403 0 334100 -515.05403 -515.05403 -0.70228096 1.1386171 1.8647319 -5.1101918 -515.05403 0 334200 -515.05403 -515.05403 -0.057092914 0.52793736 0.35349125 -1.0527074 -515.05403 0 334300 -515.05403 -515.05403 0.23591964 0.97994252 -0.12351542 -0.14866818 -515.05403 0 334400 -515.05403 -515.05403 0.053660685 0.068699048 -0.027629666 0.11991267 -515.05403 0 334500 -515.05403 -515.05403 0.0044412692 0.02297159 -0.030119512 0.020471729 -515.05403 0 334600 -515.05403 -515.05403 0.00059489163 0.001144463 0.00041413184 0.0002260801 -515.05403 0 334700 -515.05403 -515.05403 4.7374514e-05 7.7420902e-05 6.3072103e-06 5.839543e-05 -515.05403 0 334800 -515.05403 -515.05403 6.6548689e-07 1.7606503e-06 5.9981275e-07 -3.6400235e-07 -515.05403 0 334894 -515.05403 -515.05403 2.2606028e-07 1.1528756e-07 3.1148318e-07 2.5141011e-07 -515.05403 0 Loop time of 1.8872 on 1 procs for 1112 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.050163972 -515.054029283 -515.054029283 Force two-norm initial, final = 0.970889 3.35736e-10 Force max component initial, final = 0.901364 2.4657e-10 Final line search alpha, max atom move = 1 2.4657e-10 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4396 | 1.4396 | 1.4396 | 0.0 | 76.28 Neigh | 0.234 | 0.234 | 0.234 | 0.0 | 12.40 Comm | 0.075953 | 0.075953 | 0.075953 | 0.0 | 4.02 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.06 Other | | 0.1362 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 192 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334894 -514.99884 -514.99884 274.79496 -211.5795 40.011042 995.95332 -514.99884 0 334900 -515.00065 -515.00065 12.870002 46.082026 70.807586 -78.279606 -515.00065 0 335000 -515.00153 -515.00153 12.475108 8.9375725 19.420205 9.0675469 -515.00153 0 335100 -515.00154 -515.00154 -2.537242 -2.8069472 -3.8743356 -0.93044325 -515.00154 0 335200 -515.00154 -515.00154 -0.62411487 -1.2340144 0.24892145 -0.88725162 -515.00154 0 335300 -515.00154 -515.00154 -0.036623757 -0.091015662 -0.11081211 0.091956502 -515.00154 0 335400 -515.00154 -515.00154 -0.071330745 -0.071024892 -0.062934189 -0.080033155 -515.00154 0 335500 -515.00154 -515.00154 -0.027182716 -0.01481593 -0.015093586 -0.051638631 -515.00154 0 335527 -515.00154 -515.00154 0.014620552 0.0025137696 0.0010059351 0.040341952 -515.00154 0 Loop time of 1.56957 on 1 procs for 633 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.998838451 -515.001537838 -515.001537838 Force two-norm initial, final = 0.838544 5.80829e-05 Force max component initial, final = 0.788442 3.19341e-05 Final line search alpha, max atom move = 1 3.19341e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3486 | 1.3486 | 1.3486 | 0.0 | 85.92 Neigh | 0.069219 | 0.069219 | 0.069219 | 0.0 | 4.41 Comm | 0.036035 | 0.036035 | 0.036035 | 0.0 | 2.30 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.04 Other | | 0.1149 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335527 -514.96131 -514.96131 230.25961 -125.60006 53.038011 763.34089 -514.96131 0 335600 -514.96283 -514.96283 -34.965445 -48.973411 0.53077805 -56.453702 -514.96283 0 335700 -514.96288 -514.96288 6.5724648 10.211228 3.1614822 6.3446842 -514.96288 0 335800 -514.96289 -514.96289 0.6367676 0.98993138 0.44408412 0.47628729 -514.96289 0 335900 -514.96289 -514.96289 -0.11280555 0.94985151 -0.84029781 -0.44797034 -514.96289 0 336000 -514.96289 -514.96289 0.0034501829 -0.016111406 -0.0058091569 0.032271111 -514.96289 0 336071 -514.96289 -514.96289 -0.016042732 -0.0279278 0.13351024 -0.15371063 -514.96289 0 Loop time of 1.43922 on 1 procs for 544 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.961307914 -514.962885533 -514.962885533 Force two-norm initial, final = 0.638193 0.000184348 Force max component initial, final = 0.604446 0.00012171 Final line search alpha, max atom move = 1 0.00012171 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1049 | 1.1049 | 1.1049 | 0.0 | 76.77 Neigh | 0.15583 | 0.15583 | 0.15583 | 0.0 | 10.83 Comm | 0.079549 | 0.079549 | 0.079549 | 0.0 | 5.53 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.04 Other | | 0.09819 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336071 -514.93719 -514.93719 145.33907 -78.489902 33.055923 481.45119 -514.93719 0 336100 -514.93782 -514.93782 6.8560409 0.0086255558 11.794633 8.7648648 -514.93782 0 336200 -514.93786 -514.93786 -1.8214775 4.8670713 -3.5205683 -6.8109354 -514.93786 0 336300 -514.93786 -514.93786 -1.4221132 0.23932017 1.2096435 -5.7153032 -514.93786 0 336400 -514.93787 -514.93787 0.69723863 1.556568 0.34596637 0.18918153 -514.93787 0 336500 -514.93787 -514.93787 -0.5097344 -1.0161011 -0.75793158 0.24482944 -514.93787 0 336600 -514.93787 -514.93787 -0.12743306 -0.13244087 -0.12315144 -0.12670686 -514.93787 0 336700 -514.93787 -514.93787 -0.0016389104 -0.00052639707 -0.0014066968 -0.0029836374 -514.93787 0 336726 -514.93787 -514.93787 0.00030478835 -0.0032380625 -0.0019239956 0.0060764232 -514.93787 0 Loop time of 1.1055 on 1 procs for 655 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.93719016 -514.937865445 -514.937865445 Force two-norm initial, final = 0.404385 5.8511e-06 Force max component initial, final = 0.381305 4.81238e-06 Final line search alpha, max atom move = 1 4.81238e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91205 | 0.91205 | 0.91205 | 0.0 | 82.50 Neigh | 0.058008 | 0.058008 | 0.058008 | 0.0 | 5.25 Comm | 0.054692 | 0.054692 | 0.054692 | 0.0 | 4.95 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.07 Other | | 0.07979 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336726 -514.92555 -514.92555 40.271394 -40.444884 -24.024909 185.28397 -514.92555 0 336800 -514.92568 -514.92568 0.96368803 1.6716749 4.6661402 -3.4467511 -514.92568 0 336900 -514.92569 -514.92569 -0.23879872 -0.27314538 -0.26438602 -0.17886475 -514.92569 0 337000 -514.92569 -514.92569 -0.018659864 -0.01251598 -0.028928578 -0.014535033 -514.92569 0 337066 -514.92569 -514.92569 -0.00040472566 0.00048877039 -0.00092331746 -0.00077962991 -514.92569 0 Loop time of 0.690388 on 1 procs for 340 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.925548618 -514.925685522 -514.925685522 Force two-norm initial, final = 0.161555 1.4284e-06 Force max component initial, final = 0.146759 7.31367e-07 Final line search alpha, max atom move = 1 7.31367e-07 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61789 | 0.61789 | 0.61789 | 0.0 | 89.50 Neigh | 0.01072 | 0.01072 | 0.01072 | 0.0 | 1.55 Comm | 0.014703 | 0.014703 | 0.014703 | 0.0 | 2.13 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.06 Other | | 0.04655 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337066 -514.92599 -514.92599 -16.758716 41.410454 -58.940596 -32.746005 -514.92599 0 337100 -514.926 -514.926 -0.61446772 0.87972258 1.219511 -3.9426368 -514.926 0 337200 -514.926 -514.926 1.8551041 0.050227065 2.0136153 3.50147 -514.926 0 337300 -514.926 -514.926 0.87245573 1.2500037 0.78001499 0.5873485 -514.926 0 337400 -514.926 -514.926 0.093534042 0.15935665 0.12142083 -0.0001753561 -514.926 0 337500 -514.926 -514.926 -3.3771205e-05 0.00063878004 -0.00094487455 0.00020478089 -514.926 0 337600 -514.926 -514.926 1.1480647e-08 -2.7432229e-07 2.5474155e-07 5.4022688e-08 -514.926 0 337700 -514.926 -514.926 -9.1456364e-09 -4.1128609e-10 -2.2432755e-08 -4.5928684e-09 -514.926 0 337704 -514.926 -514.926 -2.5409882e-09 -3.9576043e-09 -2.6630949e-09 -1.0022654e-09 -514.926 0 Loop time of 1.57124 on 1 procs for 638 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.925990449 -514.926002714 -514.926002714 Force two-norm initial, final = 0.0645747 4.81167e-12 Force max component initial, final = 0.046687 3.13472e-12 Final line search alpha, max atom move = 1 3.13472e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4034 | 1.4034 | 1.4034 | 0.0 | 89.32 Neigh | 0.0026877 | 0.0026877 | 0.0026877 | 0.0 | 0.17 Comm | 0.023864 | 0.023864 | 0.023864 | 0.0 | 1.52 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.05 Other | | 0.1404 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337704 -514.93865 -514.93865 -53.547065 118.61985 -56.86345 -222.3976 -514.93865 0 337800 -514.93881 -514.93881 3.4967906 0.26172968 7.0458806 3.1827616 -514.93881 0 337900 -514.93881 -514.93881 3.8343669 2.7474005 0.53614718 8.2195531 -514.93881 0 338000 -514.93881 -514.93881 -0.00249975 -0.004174841 -0.017753104 0.014428695 -514.93881 0 338100 -514.93881 -514.93881 2.7117387e-05 0.0013528026 -0.0012805089 9.0585345e-06 -514.93881 0 338200 -514.93881 -514.93881 -5.8697272e-06 -7.3816372e-06 -5.3291539e-06 -4.8983904e-06 -514.93881 0 338293 -514.93881 -514.93881 -1.7183777e-07 -2.0488268e-07 -9.5297664e-08 -2.1533296e-07 -514.93881 0 Loop time of 1.46337 on 1 procs for 589 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.938654553 -514.938810628 -514.938810628 Force two-norm initial, final = 0.212337 2.51261e-10 Force max component initial, final = 0.17616 1.70568e-10 Final line search alpha, max atom move = 1 1.70568e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2862 | 1.2862 | 1.2862 | 0.0 | 87.90 Neigh | 0.011016 | 0.011016 | 0.011016 | 0.0 | 0.75 Comm | 0.020801 | 0.020801 | 0.020801 | 0.0 | 1.42 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.05 Other | | 0.1445 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338293 -514.96336 -514.96336 -80.05187 197.29449 -40.252398 -397.1977 -514.96336 0 338300 -514.96377 -514.96377 36.190789 45.501175 -8.1540726 71.225265 -514.96377 0 338400 -514.9639 -514.9639 0.25917766 5.8070836 -5.0476337 0.018083116 -514.9639 0 338500 -514.9639 -514.9639 0.31721504 2.902792 -0.77749668 -1.1736502 -514.9639 0 338600 -514.9639 -514.9639 0.12076205 1.1342296 -0.761098 -0.010845447 -514.9639 0 338700 -514.9639 -514.9639 -0.058023776 0.1207215 -0.0051197722 -0.28967306 -514.9639 0 338800 -514.9639 -514.9639 -0.07796953 0.070441802 -0.086986837 -0.21736355 -514.9639 0 338900 -514.9639 -514.9639 -0.024464291 -0.026326252 0.01105768 -0.058124301 -514.9639 0 339000 -514.9639 -514.9639 0.00084978502 0.00077633024 0.0012478593 0.00052516555 -514.9639 0 339100 -514.9639 -514.9639 3.7921587e-06 4.6615696e-05 -2.2743163e-05 -1.2496058e-05 -514.9639 0 339200 -514.9639 -514.9639 5.1744039e-08 7.6113346e-08 2.1740434e-08 5.7378338e-08 -514.9639 0 339300 -514.9639 -514.9639 -3.0354215e-08 -6.7258955e-08 1.2524889e-08 -3.6328578e-08 -514.9639 0 339340 -514.9639 -514.9639 -6.6833979e-09 1.5816955e-09 -1.6920645e-08 -4.7112443e-09 -514.9639 0 Loop time of 1.57496 on 1 procs for 1047 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.963362697 -514.963901052 -514.963901052 Force two-norm initial, final = 0.368464 1.48841e-11 Force max component initial, final = 0.314605 1.34017e-11 Final line search alpha, max atom move = 1 1.34017e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3741 | 1.3741 | 1.3741 | 0.0 | 87.25 Neigh | 0.024938 | 0.024938 | 0.024938 | 0.0 | 1.58 Comm | 0.038161 | 0.038161 | 0.038161 | 0.0 | 2.42 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.08 Other | | 0.1362 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25043 ave 25043 max 25043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25043 Ave neighs/atom = 215.888 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339340 -514.99958 -514.99958 -93.812921 292.58482 -24.918044 -549.10553 -514.99958 0 339400 -515.00065 -515.00065 5.6897147 0.85676062 51.288771 -35.076388 -515.00065 0 339500 -515.00068 -515.00068 -2.2199699 2.7067501 -5.9930481 -3.3736118 -515.00068 0 339600 -515.00068 -515.00068 -0.52747376 -0.099303584 -0.3911079 -1.0920098 -515.00068 0 339700 -515.00068 -515.00068 0.020532019 0.090500182 -0.092089803 0.063185679 -515.00068 0 339759 -515.00068 -515.00068 -0.017773051 0.031252269 0.13479661 -0.21936803 -515.00068 0 Loop time of 0.604791 on 1 procs for 419 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.999580508 -515.000683067 -515.000683067 Force two-norm initial, final = 0.5165 0.000210379 Force max component initial, final = 0.434894 0.000173754 Final line search alpha, max atom move = 1 0.000173754 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49923 | 0.49923 | 0.49923 | 0.0 | 82.55 Neigh | 0.039292 | 0.039292 | 0.039292 | 0.0 | 6.50 Comm | 0.017747 | 0.017747 | 0.017747 | 0.0 | 2.93 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.08 Other | | 0.04796 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339759 -515.04701 -515.04701 -171.05034 264.34466 -15.929879 -761.56579 -515.04701 0 339800 -515.04897 -515.04897 162.09283 119.26456 156.43643 210.57748 -515.04897 0 339900 -515.04905 -515.04905 -1.0477376 -1.8056197 -1.6648001 0.32720695 -515.04905 0 340000 -515.04905 -515.04905 -0.092916303 -0.19577794 -0.098874993 0.01590402 -515.04905 0 340100 -515.04905 -515.04905 -0.024702187 -0.03438524 -0.0028495741 -0.036871748 -515.04905 0 340105 -515.04905 -515.04905 0.0041816367 -0.020938517 0.027071931 0.0064114954 -515.04905 0 Loop time of 0.526738 on 1 procs for 346 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.0470132 -515.049047667 -515.049047667 Force two-norm initial, final = 0.67 2.76942e-05 Force max component initial, final = 0.603109 2.14365e-05 Final line search alpha, max atom move = 1 2.14365e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4146 | 0.4146 | 0.4146 | 0.0 | 78.71 Neigh | 0.026901 | 0.026901 | 0.026901 | 0.0 | 5.11 Comm | 0.045787 | 0.045787 | 0.045787 | 0.0 | 8.69 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.07 Other | | 0.03897 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340105 -515.10703 -515.10703 -286.48948 210.34043 -71.911275 -997.89759 -515.10703 0 340200 -515.11033 -515.11033 -10.596048 -8.8933991 -21.661153 -1.2335931 -515.11033 0 340300 -515.11038 -515.11038 -3.6814174 -1.6937494 -5.7225708 -3.627932 -515.11038 0 340400 -515.11038 -515.11038 1.2648321 1.7934775 0.81854316 1.1824758 -515.11038 0 340500 -515.11038 -515.11038 0.038547356 0.37445525 -0.88135831 0.62254513 -515.11038 0 340600 -515.11038 -515.11038 -0.0050230701 -0.0036348914 -0.039181483 0.027747164 -515.11038 0 340700 -515.11038 -515.11038 -0.0012459925 -0.022259987 0.019937314 -0.001415305 -515.11038 0 340800 -515.11038 -515.11038 -0.00011860001 -0.00018311857 -4.837947e-05 -0.00012430197 -515.11038 0 340841 -515.11038 -515.11038 3.6043102e-05 3.8428237e-05 3.4526282e-05 3.5174787e-05 -515.11038 0 Loop time of 1.17158 on 1 procs for 736 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.107028689 -515.110383742 -515.110383742 Force two-norm initial, final = 0.847503 1.70143e-07 Force max component initial, final = 0.790148 3.26649e-08 Final line search alpha, max atom move = 1 3.26649e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96876 | 0.96876 | 0.96876 | 0.0 | 82.69 Neigh | 0.072155 | 0.072155 | 0.072155 | 0.0 | 6.16 Comm | 0.042398 | 0.042398 | 0.042398 | 0.0 | 3.62 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.08 Other | | 0.08723 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 92 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340841 -515.1806 -515.1806 -402.93861 143.33335 -118.73135 -1233.4178 -515.1806 0 340900 -515.18548 -515.18548 2.9709773 13.886474 -50.208548 45.235006 -515.18548 0 341000 -515.18563 -515.18563 0.81601645 3.4780505 -2.1008403 1.0708391 -515.18563 0 341100 -515.18563 -515.18563 -1.4695603 0.13335977 -1.5727932 -2.9692476 -515.18563 0 341200 -515.18563 -515.18563 0.033180537 0.23713559 -0.074147774 -0.063446201 -515.18563 0 341300 -515.18563 -515.18563 0.0018148309 0.001387473 -0.00027119628 0.004328216 -515.18563 0 341331 -515.18563 -515.18563 -0.00065271941 0.00084188569 0.0011777633 -0.0039778072 -515.18563 0 Loop time of 0.804109 on 1 procs for 490 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.180598824 -515.185631131 -515.185631131 Force two-norm initial, final = 1.03048 3.35763e-06 Force max component initial, final = 0.976391 3.14907e-06 Final line search alpha, max atom move = 1 3.14907e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66585 | 0.66585 | 0.66585 | 0.0 | 82.81 Neigh | 0.041746 | 0.041746 | 0.041746 | 0.0 | 5.19 Comm | 0.021224 | 0.021224 | 0.021224 | 0.0 | 2.64 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.08 Other | | 0.07452 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341331 -515.26964 -515.26964 -473.10518 105.42428 -112.91206 -1411.8278 -515.26964 0 341400 -515.27587 -515.27587 31.160726 28.934102 163.32641 -98.778337 -515.27587 0 341500 -515.27597 -515.27597 -0.59908915 0.37603971 -1.4257928 -0.74751442 -515.27597 0 341600 -515.27597 -515.27597 0.63893368 1.2512857 1.4164328 -0.75091755 -515.27597 0 341700 -515.27597 -515.27597 -0.39317747 -0.32847571 -0.35595654 -0.49510017 -515.27597 0 341800 -515.27597 -515.27597 -0.13463271 -0.11291392 -0.13028598 -0.16069823 -515.27597 0 341807 -515.27597 -515.27597 0.019990954 0.043886123 -0.011905279 0.027992019 -515.27597 0 Loop time of 0.820271 on 1 procs for 476 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.269638353 -515.275968224 -515.275968224 Force two-norm initial, final = 1.17067 5.779e-05 Force max component initial, final = 1.11721 3.47099e-05 Final line search alpha, max atom move = 1 3.47099e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68207 | 0.68207 | 0.68207 | 0.0 | 83.15 Neigh | 0.054916 | 0.054916 | 0.054916 | 0.0 | 6.69 Comm | 0.01965 | 0.01965 | 0.01965 | 0.0 | 2.40 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.07 Other | | 0.06297 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341807 -515.37174 -515.37174 -470.48966 108.78058 -87.419422 -1432.8301 -515.37174 0 341900 -515.37836 -515.37836 -5.1152007 9.6053054 -31.9026 6.9516919 -515.37836 0 342000 -515.37847 -515.37847 -1.6894137 -1.2200286 -3.6842165 -0.1639959 -515.37847 0 342100 -515.37847 -515.37847 -0.93872981 -1.8858878 -1.5369762 0.60667455 -515.37847 0 342200 -515.37847 -515.37847 -0.084011913 -0.61911124 0.24932101 0.1177545 -515.37847 0 342300 -515.37847 -515.37847 -0.0018658455 -0.0014818314 -0.0025601753 -0.0015555297 -515.37847 0 342400 -515.37847 -515.37847 -3.0761191e-06 3.1715683e-05 -3.2933245e-05 -8.0107955e-06 -515.37847 0 342500 -515.37847 -515.37847 -1.0758268e-07 -1.3725409e-07 -5.681539e-08 -1.2867857e-07 -515.37847 0 342600 -515.37847 -515.37847 7.7462616e-10 -2.6921141e-09 -1.5200878e-09 6.5360803e-09 -515.37847 0 342662 -515.37847 -515.37847 6.8598575e-10 -8.5350971e-10 3.5748703e-10 2.5539799e-09 -515.37847 0 Loop time of 1.30495 on 1 procs for 855 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.371739548 -515.378471152 -515.378471152 Force two-norm initial, final = 1.18942 2.61041e-12 Force max component initial, final = 1.13334 2.02032e-12 Final line search alpha, max atom move = 1 2.02032e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.108 | 1.108 | 1.108 | 0.0 | 84.91 Neigh | 0.062397 | 0.062397 | 0.062397 | 0.0 | 4.78 Comm | 0.031842 | 0.031842 | 0.031842 | 0.0 | 2.44 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.07 Other | | 0.1016 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342662 -515.4811 -515.4811 -405.4502 163.11219 -41.643756 -1337.819 -515.4811 0 342700 -515.48695 -515.48695 -18.042366 64.009245 -218.78507 100.64873 -515.48695 0 342800 -515.48729 -515.48729 -2.7759602 -1.4868815 -7.6202821 0.77928307 -515.48729 0 342900 -515.4873 -515.4873 -3.881611 -4.9487017 -2.3075524 -4.3885789 -515.4873 0 343000 -515.4873 -515.4873 -2.1637156 -3.3836714 -2.4300493 -0.67742592 -515.4873 0 343100 -515.4873 -515.4873 -0.12419714 -0.30291917 0.097032798 -0.16670506 -515.4873 0 343200 -515.4873 -515.4873 -0.035614651 -0.051483452 -0.082681621 0.027321121 -515.4873 0 343298 -515.4873 -515.4873 -0.0089697195 -0.0033005517 -0.019752396 -0.003856211 -515.4873 0 Loop time of 1.05725 on 1 procs for 636 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.481101408 -515.487299764 -515.487299764 Force two-norm initial, final = 1.11813 2.32213e-05 Force max component initial, final = 1.05775 1.56122e-05 Final line search alpha, max atom move = 1 1.56122e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85448 | 0.85448 | 0.85448 | 0.0 | 80.82 Neigh | 0.093046 | 0.093046 | 0.093046 | 0.0 | 8.80 Comm | 0.044987 | 0.044987 | 0.044987 | 0.0 | 4.26 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.06 Other | | 0.06392 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343298 -515.58826 -515.58826 -281.24796 279.4581 30.490032 -1153.692 -515.58826 0 343300 -515.58855 -515.58855 -198.98871 -297.50981 -278.10283 -21.353482 -515.58855 0 343400 -515.59303 -515.59303 14.189788 14.321232 13.564522 14.683611 -515.59303 0 343500 -515.59307 -515.59307 -0.69775083 -2.6221852 -1.5343803 2.063313 -515.59307 0 343600 -515.59307 -515.59307 3.6533113 1.21887 7.1188807 2.6221831 -515.59307 0 343700 -515.59307 -515.59307 -1.4337898 -2.5098261 -0.92031256 -0.87123069 -515.59307 0 343800 -515.59307 -515.59307 -0.029454393 -0.041237388 -0.012320634 -0.034805157 -515.59307 0 343900 -515.59307 -515.59307 -0.016656645 -0.0070547201 -0.0065819521 -0.036333263 -515.59307 0 344000 -515.59307 -515.59307 -0.0001866292 -0.00015948871 -0.0001759213 -0.0002244776 -515.59307 0 344100 -515.59307 -515.59307 2.1185431e-07 5.5869793e-08 -1.0554118e-07 6.8523432e-07 -515.59307 0 344136 -515.59307 -515.59307 -2.7395636e-09 9.1772801e-09 -2.4347543e-09 -1.4961217e-08 -515.59307 0 Loop time of 1.19268 on 1 procs for 838 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.588262873 -515.593072853 -515.593072853 Force two-norm initial, final = 0.98637 1.83986e-11 Force max component initial, final = 0.911854 1.1827e-11 Final line search alpha, max atom move = 1 1.1827e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99111 | 0.99111 | 0.99111 | 0.0 | 83.10 Neigh | 0.046587 | 0.046587 | 0.046587 | 0.0 | 3.91 Comm | 0.042062 | 0.042062 | 0.042062 | 0.0 | 3.53 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.07 Other | | 0.1118 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344136 -515.6813 -515.6813 -247.23626 160.09835 58.721656 -960.52879 -515.6813 0 344200 -515.68449 -515.68449 9.2442241 16.438814 49.750736 -38.456878 -515.68449 0 344300 -515.68464 -515.68464 0.28472942 -0.028718852 0.21567466 0.66723244 -515.68464 0 344400 -515.68464 -515.68464 -0.61351003 -1.003565 0.04301558 -0.87998069 -515.68464 0 344500 -515.68464 -515.68464 -0.105203 0.43764133 -0.79198255 0.038732221 -515.68464 0 344600 -515.68464 -515.68464 0.016489456 -0.061790495 0.13464694 -0.023388081 -515.68464 0 344670 -515.68464 -515.68464 0.0017322691 -0.014788063 0.02002162 -3.674946e-05 -515.68464 0 Loop time of 0.897997 on 1 procs for 534 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.681296189 -515.68464268 -515.68464268 Force two-norm initial, final = 0.811061 1.96898e-05 Force max component initial, final = 0.758998 1.58175e-05 Final line search alpha, max atom move = 1 1.58175e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69429 | 0.69429 | 0.69429 | 0.0 | 77.32 Neigh | 0.11377 | 0.11377 | 0.11377 | 0.0 | 12.67 Comm | 0.022503 | 0.022503 | 0.022503 | 0.0 | 2.51 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.06 Other | | 0.06676 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 132 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344670 -515.74927 -515.74927 -200.28532 39.577301 52.36451 -692.79778 -515.74927 0 344700 -515.75087 -515.75087 -112.7977 -105.10596 -137.09952 -96.187611 -515.75087 0 344800 -515.75097 -515.75097 0.8874108 1.1010821 0.88462638 0.67652394 -515.75097 0 344900 -515.75097 -515.75097 0.16387593 0.45755294 0.76050405 -0.7264292 -515.75097 0 345000 -515.75097 -515.75097 -0.063745797 -0.33002374 0.10817969 0.030606658 -515.75097 0 345100 -515.75097 -515.75097 0.00040695295 0.0012046497 -0.0015971255 0.0016133347 -515.75097 0 345131 -515.75097 -515.75097 -0.016243107 -0.023923724 -0.0043974133 -0.020408185 -515.75097 0 Loop time of 1.12385 on 1 procs for 461 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.749267095 -515.750974443 -515.750974443 Force two-norm initial, final = 0.578029 2.51455e-05 Force max component initial, final = 0.547325 1.88958e-05 Final line search alpha, max atom move = 1 1.88958e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92433 | 0.92433 | 0.92433 | 0.0 | 82.25 Neigh | 0.059558 | 0.059558 | 0.059558 | 0.0 | 5.30 Comm | 0.017315 | 0.017315 | 0.017315 | 0.0 | 1.54 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.05 Other | | 0.122 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 77 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345131 -515.78506 -515.78506 -55.056233 31.91732 101.91791 -299.00393 -515.78506 0 345200 -515.78541 -515.78541 -3.7459011 10.766606 -9.9649856 -12.039324 -515.78541 0 345300 -515.78542 -515.78542 0.15030754 0.64357584 -1.400511 1.2078578 -515.78542 0 345400 -515.78542 -515.78542 -1.1016624 -0.49339044 -3.8224754 1.0108787 -515.78542 0 345500 -515.78542 -515.78542 -0.39579938 0.0090685439 -0.41418186 -0.78228482 -515.78542 0 345600 -515.78542 -515.78542 -0.018905061 -0.0001132002 0.0047753748 -0.061377358 -515.78542 0 345700 -515.78542 -515.78542 -0.00062590003 -0.00082726838 -0.00036939927 -0.00068103244 -515.78542 0 345800 -515.78542 -515.78542 -2.4453997e-05 -3.6636628e-05 -2.1614184e-05 -1.511118e-05 -515.78542 0 345900 -515.78542 -515.78542 2.4870496e-07 2.3007098e-07 2.9614293e-07 2.1990096e-07 -515.78542 0 346000 -515.78542 -515.78542 8.2710551e-10 5.9901905e-10 4.8823475e-09 -3.00005e-09 -515.78542 0 346100 -515.78542 -515.78542 1.2037622e-09 9.9784678e-10 6.3997447e-10 1.9734654e-09 -515.78542 0 346113 -515.78542 -515.78542 2.5284192e-09 5.0857409e-09 -3.743924e-09 6.2434407e-09 -515.78542 0 Loop time of 1.8559 on 1 procs for 982 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.785059976 -515.785423138 -515.785423138 Force two-norm initial, final = 0.264222 7.14005e-12 Force max component initial, final = 0.236183 4.932e-12 Final line search alpha, max atom move = 1 4.932e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5207 | 1.5207 | 1.5207 | 0.0 | 81.94 Neigh | 0.10052 | 0.10052 | 0.10052 | 0.0 | 5.42 Comm | 0.068923 | 0.068923 | 0.068923 | 0.0 | 3.71 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.06 Other | | 0.1645 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346113 -515.78613 -515.78613 40.80323 -104.79489 181.46181 45.742768 -515.78613 0 346200 -515.78618 -515.78618 0.90376947 1.8946942 0.23457772 0.58203645 -515.78618 0 346300 -515.78618 -515.78618 0.5437246 -0.049571771 0.71744688 0.9632987 -515.78618 0 346400 -515.78618 -515.78618 0.086533904 -0.23463211 0.49719804 -0.0029642075 -515.78618 0 346500 -515.78618 -515.78618 0.045295012 -0.021521419 0.083683951 0.073722503 -515.78618 0 346599 -515.78618 -515.78618 0.00039229465 0.00053059097 0.00068128483 -3.4991845e-05 -515.78618 0 Loop time of 0.921719 on 1 procs for 486 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.78612862 -515.786182836 -515.786182836 Force two-norm initial, final = 0.173019 1.97931e-06 Force max component initial, final = 0.14333 5.38089e-07 Final line search alpha, max atom move = 1 5.38089e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8126 | 0.8126 | 0.8126 | 0.0 | 88.16 Neigh | 0.003835 | 0.003835 | 0.003835 | 0.0 | 0.42 Comm | 0.033021 | 0.033021 | 0.033021 | 0.0 | 3.58 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.06 Other | | 0.07161 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346599 -515.75482 -515.75482 142.02366 -181.67906 238.16781 369.58224 -515.75482 0 346600 -515.75486 -515.75486 -148.2094 -206.79925 -105.43106 -132.39789 -515.75486 0 346700 -515.75546 -515.75546 -1.3241327 1.0436498 -3.0502941 -1.9657539 -515.75546 0 346800 -515.75546 -515.75546 2.3651531 0.66629285 2.9485324 3.4806339 -515.75546 0 346900 -515.75547 -515.75547 0.15268358 -0.68878773 0.70957556 0.43726289 -515.75547 0 347000 -515.75547 -515.75547 -0.59690862 -0.16395117 -0.022394596 -1.6043801 -515.75547 0 347100 -515.75547 -515.75547 0.050434747 0.067686035 0.062573586 0.021044619 -515.75547 0 347200 -515.75547 -515.75547 0.0034319008 0.0050206263 0.00053648516 0.0047385909 -515.75547 0 347206 -515.75547 -515.75547 0.00030403318 0.0012540755 -0.0011712066 0.00082923068 -515.75547 0 Loop time of 1.07255 on 1 procs for 607 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.754821145 -515.755465482 -515.755465482 Force two-norm initial, final = 0.394618 1.58778e-06 Force max component initial, final = 0.291926 9.9079e-07 Final line search alpha, max atom move = 1 9.9079e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91432 | 0.91432 | 0.91432 | 0.0 | 85.25 Neigh | 0.035409 | 0.035409 | 0.035409 | 0.0 | 3.30 Comm | 0.022726 | 0.022726 | 0.022726 | 0.0 | 2.12 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.06 Other | | 0.09929 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347206 -515.69845 -515.69845 113.59227 -468.78782 200.9081 608.65654 -515.69845 0 347300 -515.69996 -515.69996 -1.0371454 -1.1921458 -1.3237799 -0.59551065 -515.69996 0 347400 -515.69996 -515.69996 1.4439645 0.68301596 2.7088841 0.93999345 -515.69996 0 347500 -515.69996 -515.69996 -1.9175706 -1.3770048 -1.2533985 -3.1223087 -515.69996 0 347600 -515.69996 -515.69996 0.24572073 0.17407331 0.30371943 0.25936945 -515.69996 0 347700 -515.69996 -515.69996 0.0057611954 0.024393681 0.0029124218 -0.010022517 -515.69996 0 347800 -515.69996 -515.69996 -3.4567704e-05 0.00011984712 -6.8145229e-05 -0.000155405 -515.69996 0 347900 -515.69996 -515.69996 -2.559038e-06 -2.9897284e-06 -2.3297684e-06 -2.3576173e-06 -515.69996 0 347910 -515.69996 -515.69996 6.932937e-09 -6.4087324e-06 2.929135e-06 3.5003962e-06 -515.69996 0 Loop time of 1.86554 on 1 procs for 704 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698445039 -515.699961474 -515.699961474 Force two-norm initial, final = 0.653077 6.62564e-09 Force max component initial, final = 0.48081 5.06428e-09 Final line search alpha, max atom move = 1 5.06428e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.53 | 1.53 | 1.53 | 0.0 | 82.01 Neigh | 0.033207 | 0.033207 | 0.033207 | 0.0 | 1.78 Comm | 0.10836 | 0.10836 | 0.10836 | 0.0 | 5.81 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.05 Other | | 0.1929 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347910 -515.63608 -515.63608 119.9899 -25.27047 -243.07269 628.31287 -515.63608 0 348000 -515.63748 -515.63748 -9.5873691 20.243487 -40.552662 -8.4529324 -515.63748 0 348100 -515.63748 -515.63748 0.089080815 0.10719318 -0.90810166 1.0681509 -515.63748 0 348200 -515.63748 -515.63748 -0.010503943 0.010212803 0.017656855 -0.059381487 -515.63748 0 348300 -515.63748 -515.63748 0.0010355993 0.00024561831 0.00069147739 0.0021697022 -515.63748 0 348400 -515.63748 -515.63748 -5.4973242e-06 -1.0328883e-05 -1.3431783e-06 -4.8199114e-06 -515.63748 0 348500 -515.63748 -515.63748 -1.2980327e-09 -1.352839e-09 -5.9980432e-09 3.4567842e-09 -515.63748 0 348516 -515.63748 -515.63748 5.209459e-09 5.7502354e-09 4.6554706e-09 5.2226709e-09 -515.63748 0 Loop time of 1.17456 on 1 procs for 606 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.636076859 -515.63748454 -515.63748454 Force two-norm initial, final = 0.560438 8.10024e-12 Force max component initial, final = 0.496384 4.54338e-12 Final line search alpha, max atom move = 1 4.54338e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0287 | 1.0287 | 1.0287 | 0.0 | 87.58 Neigh | 0.028099 | 0.028099 | 0.028099 | 0.0 | 2.39 Comm | 0.035317 | 0.035317 | 0.035317 | 0.0 | 3.01 Output | 0.0039327 | 0.0039327 | 0.0039327 | 0.0 | 0.33 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.06 Other | | 0.07782 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348516 -515.55845 -515.55845 159.58001 -508.51164 137.02909 850.22257 -515.55845 0 348600 -515.56123 -515.56123 -0.71990899 -0.88351191 -4.0168646 2.7406495 -515.56123 0 348700 -515.56126 -515.56126 -0.63227143 2.0062813 -1.7701065 -2.1329891 -515.56126 0 348800 -515.56126 -515.56126 1.3065689 2.3942679 0.1848809 1.3405579 -515.56126 0 348900 -515.56126 -515.56126 0.0021186715 0.034754484 -0.018000549 -0.010397922 -515.56126 0 349000 -515.56126 -515.56126 -0.0029146283 -0.058523381 0.049349563 0.00042993328 -515.56126 0 349019 -515.56126 -515.56126 0.0035210346 0.004493573 0.003050957 0.0030185739 -515.56126 0 Loop time of 1.17666 on 1 procs for 503 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.558453349 -515.561259088 -515.561259088 Force two-norm initial, final = 0.829114 8.58033e-06 Force max component initial, final = 0.671767 3.55176e-06 Final line search alpha, max atom move = 1 3.55176e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 85.27 Neigh | 0.034054 | 0.034054 | 0.034054 | 0.0 | 2.89 Comm | 0.052827 | 0.052827 | 0.052827 | 0.0 | 4.49 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.05 Other | | 0.08576 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349019 -515.47861 -515.47861 244.83303 -386.36463 164.83066 956.03305 -515.47861 0 349100 -515.4818 -515.4818 13.12115 18.067002 7.5262781 13.77017 -515.4818 0 349200 -515.48183 -515.48183 -0.16839137 0.0045081514 -0.2092861 -0.30039616 -515.48183 0 349300 -515.48183 -515.48183 -0.12807194 -0.21193663 0.10152239 -0.27380158 -515.48183 0 349400 -515.48183 -515.48183 -0.00032979409 -0.00038852578 -0.00044115902 -0.00015969745 -515.48183 0 349487 -515.48183 -515.48183 7.1778587e-08 1.8182931e-07 4.3945061e-08 -1.0438616e-08 -515.48183 0 Loop time of 1.28728 on 1 procs for 468 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.478605702 -515.481825996 -515.481825996 Force two-norm initial, final = 0.867407 1.73447e-10 Force max component initial, final = 0.755476 1.43741e-10 Final line search alpha, max atom move = 1 1.43741e-10 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0845 | 1.0845 | 1.0845 | 0.0 | 84.25 Neigh | 0.10308 | 0.10308 | 0.10308 | 0.0 | 8.01 Comm | 0.032456 | 0.032456 | 0.032456 | 0.0 | 2.52 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.04 Other | | 0.06659 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349487 -515.40328 -515.40328 279.59913 -314.64114 188.59332 964.84521 -515.40328 0 349500 -515.40583 -515.40583 -68.32185 -131.88496 67.212942 -140.29353 -515.40583 0 349600 -515.40634 -515.40634 6.1830961 -8.9051843 14.199203 13.255269 -515.40634 0 349700 -515.40635 -515.40635 -0.11890265 -0.53370153 -0.22684274 0.40383632 -515.40635 0 349800 -515.40635 -515.40635 0.3515058 -0.2370634 0.24514773 1.0464331 -515.40635 0 349900 -515.40635 -515.40635 -0.022913288 -0.02587417 -0.017857887 -0.025007808 -515.40635 0 350000 -515.40635 -515.40635 0.00022732462 -0.012396688 0.0062294287 0.0068492335 -515.40635 0 350042 -515.40635 -515.40635 -0.00034485789 -0.00028650901 -0.00037842041 -0.00036964425 -515.40635 0 Loop time of 1.0913 on 1 procs for 555 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.4032841 -515.406350917 -515.406350917 Force two-norm initial, final = 0.855774 5.0871e-07 Force max component initial, final = 0.762591 2.99139e-07 Final line search alpha, max atom move = 1 2.99139e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91113 | 0.91113 | 0.91113 | 0.0 | 83.49 Neigh | 0.05833 | 0.05833 | 0.05833 | 0.0 | 5.34 Comm | 0.041272 | 0.041272 | 0.041272 | 0.0 | 3.78 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.05 Other | | 0.07985 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350042 -515.33586 -515.33586 240.41522 -370.38046 203.67302 887.95311 -515.33586 0 350100 -515.33822 -515.33822 13.079135 26.477871 -1.6369883 14.396522 -515.33822 0 350200 -515.33833 -515.33833 -0.14829116 -0.70055059 3.0224422 -2.7667651 -515.33833 0 350300 -515.33833 -515.33833 -0.0084972881 0.14515907 1.1467199 -1.3173709 -515.33833 0 350400 -515.33833 -515.33833 -0.024490778 -0.02425431 -0.1128923 0.063674279 -515.33833 0 350500 -515.33833 -515.33833 -0.009168969 -0.0045519579 -0.056003772 0.033048822 -515.33833 0 350600 -515.33833 -515.33833 0.0001763736 0.0048886114 -0.0024955087 -0.0018639819 -515.33833 0 350700 -515.33833 -515.33833 0.0010153585 -0.0025550109 0.0010952355 0.0045058508 -515.33833 0 350800 -515.33833 -515.33833 -0.00092948597 -1.1864845e-05 -0.0019471948 -0.00082939822 -515.33833 0 350900 -515.33833 -515.33833 -4.9943822e-09 -3.0555109e-08 2.8403704e-08 -1.2831742e-08 -515.33833 0 351000 -515.33833 -515.33833 -2.6820834e-09 -1.3883712e-08 1.543271e-08 -9.5952481e-09 -515.33833 0 351100 -515.33833 -515.33833 -2.3810928e-09 -2.8095349e-09 -2.3159894e-09 -2.017754e-09 -515.33833 0 351174 -515.33833 -515.33833 -1.5537049e-10 5.1666905e-10 -1.6204923e-10 -8.2073129e-10 -515.33833 0 Loop time of 1.73892 on 1 procs for 1132 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.335864034 -515.338330385 -515.338330385 Force two-norm initial, final = 0.80998 1.57605e-12 Force max component initial, final = 0.701972 6.48774e-13 Final line search alpha, max atom move = 1 6.48774e-13 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5275 | 1.5275 | 1.5275 | 0.0 | 87.84 Neigh | 0.034565 | 0.034565 | 0.034565 | 0.0 | 1.99 Comm | 0.039276 | 0.039276 | 0.039276 | 0.0 | 2.26 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.07 Other | | 0.1362 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351174 -515.27919 -515.27919 220.89986 -247.51053 134.91934 775.29077 -515.27919 0 351200 -515.28077 -515.28077 27.90194 43.484146 12.628422 27.593251 -515.28077 0 351300 -515.28094 -515.28094 10.932876 9.4884574 4.0164279 19.293742 -515.28094 0 351400 -515.28094 -515.28094 -3.1512764 -2.2480218 -5.3634021 -1.8424052 -515.28094 0 351500 -515.28094 -515.28094 -0.031152437 -1.2491268 1.8038111 -0.64814162 -515.28094 0 351600 -515.28094 -515.28094 -0.0048224935 -0.04463409 0.014014216 0.016152393 -515.28094 0 351700 -515.28094 -515.28094 -0.00080982817 0.0072344527 -0.00064191008 -0.0090220271 -515.28094 0 351800 -515.28094 -515.28094 0.00030062248 0.00032637319 0.00013823428 0.00043725998 -515.28094 0 351851 -515.28094 -515.28094 0.00017781471 0.00013038827 0.00022399549 0.00017906036 -515.28094 0 Loop time of 1.25548 on 1 procs for 677 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.279186358 -515.280944522 -515.280944522 Force two-norm initial, final = 0.678704 2.49571e-07 Force max component initial, final = 0.613029 1.77139e-07 Final line search alpha, max atom move = 1 1.77139e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0411 | 1.0411 | 1.0411 | 0.0 | 82.93 Neigh | 0.030584 | 0.030584 | 0.030584 | 0.0 | 2.44 Comm | 0.084436 | 0.084436 | 0.084436 | 0.0 | 6.73 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.06 Other | | 0.09849 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351851 -515.23603 -515.23603 209.23546 -121.42583 111.38862 637.74358 -515.23603 0 351900 -515.23705 -515.23705 3.0034971 19.065583 -17.998023 7.9429312 -515.23705 0 352000 -515.23711 -515.23711 0.77901992 6.9502349 -1.5634554 -3.0497197 -515.23711 0 352100 -515.23711 -515.23711 -1.7683321 -2.0552066 -1.3181233 -1.9316662 -515.23711 0 352200 -515.23711 -515.23711 0.036926524 0.17105571 0.0021904825 -0.062466622 -515.23711 0 352219 -515.23711 -515.23711 0.06906139 0.072718541 0.06641518 0.06805045 -515.23711 0 Loop time of 0.471986 on 1 procs for 368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.236031346 -515.23710706 -515.23710706 Force two-norm initial, final = 0.539859 0.000122399 Force max component initial, final = 0.504365 5.75233e-05 Final line search alpha, max atom move = 1 5.75233e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37488 | 0.37488 | 0.37488 | 0.0 | 79.43 Neigh | 0.04525 | 0.04525 | 0.04525 | 0.0 | 9.59 Comm | 0.014781 | 0.014781 | 0.014781 | 0.0 | 3.13 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.09 Other | | 0.03659 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 77 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352219 -515.20789 -515.20789 214.45828 19.057351 132.51355 491.80394 -515.20789 0 352300 -515.20843 -515.20843 -2.0640034 0.81599993 6.5973066 -13.605317 -515.20843 0 352400 -515.20844 -515.20844 -0.5484478 -1.167918 -1.3004449 0.82301955 -515.20844 0 352500 -515.20844 -515.20844 -0.0084150421 0.30630236 -0.44800827 0.11646078 -515.20844 0 352600 -515.20844 -515.20844 0.081244008 0.12608557 0.056168681 0.061477772 -515.20844 0 352700 -515.20844 -515.20844 0.0012602834 -0.0020827456 -0.00068973294 0.0065533287 -515.20844 0 352800 -515.20844 -515.20844 7.9356059e-07 6.2739367e-06 -6.4640327e-07 -3.2468517e-06 -515.20844 0 352900 -515.20844 -515.20844 -1.8044843e-08 -3.1867366e-08 -9.7184011e-08 7.4916849e-08 -515.20844 0 352949 -515.20844 -515.20844 -1.8086762e-09 1.9647824e-10 4.3169781e-09 -9.9394851e-09 -515.20844 0 Loop time of 1.32501 on 1 procs for 730 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.207894981 -515.208438789 -515.208438789 Force two-norm initial, final = 0.414051 1.65079e-11 Force max component initial, final = 0.389014 7.86216e-12 Final line search alpha, max atom move = 1 7.86216e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1173 | 1.1173 | 1.1173 | 0.0 | 84.32 Neigh | 0.054029 | 0.054029 | 0.054029 | 0.0 | 4.08 Comm | 0.038757 | 0.038757 | 0.038757 | 0.0 | 2.93 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.06 Other | | 0.114 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352949 -515.19518 -515.19518 166.30998 92.769577 83.415222 322.74513 -515.19518 0 353000 -515.19534 -515.19534 -2.0546455 -3.0075508 -0.39035807 -2.7660277 -515.19534 0 353100 -515.19535 -515.19535 0.89022074 0.64985008 0.51031033 1.5105018 -515.19535 0 353200 -515.19535 -515.19535 0.0081640025 0.027012705 -0.0246129 0.022092202 -515.19535 0 353300 -515.19535 -515.19535 0.0014999768 0.0014084069 0.0010752606 0.0020162628 -515.19535 0 353400 -515.19535 -515.19535 -1.1757766e-07 -9.6762411e-08 2.7008265e-08 -2.8297885e-07 -515.19535 0 353500 -515.19535 -515.19535 7.8936374e-09 1.1107386e-08 -2.4506376e-09 1.5024164e-08 -515.19535 0 353600 -515.19535 -515.19535 -3.6610749e-09 -5.2016456e-09 -1.3640593e-09 -4.4175199e-09 -515.19535 0 353631 -515.19535 -515.19535 3.261175e-09 5.753731e-09 -1.0080698e-09 5.0378637e-09 -515.19535 0 Loop time of 1.58462 on 1 procs for 682 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.195177301 -515.195345168 -515.195345168 Force two-norm initial, final = 0.277164 6.92894e-12 Force max component initial, final = 0.255331 4.55235e-12 Final line search alpha, max atom move = 1 4.55235e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4291 | 1.4291 | 1.4291 | 0.0 | 90.19 Neigh | 0.031914 | 0.031914 | 0.031914 | 0.0 | 2.01 Comm | 0.023134 | 0.023134 | 0.023134 | 0.0 | 1.46 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.05 Other | | 0.09952 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353631 -515.19692 -515.19692 121.89296 165.2229 38.5079 161.94808 -515.19692 0 353700 -515.19696 -515.19696 -3.2859782 -5.9343624 1.4526528 -5.3762248 -515.19696 0 353800 -515.19697 -515.19697 0.34491865 -0.075991958 0.96299006 0.14775784 -515.19697 0 353900 -515.19697 -515.19697 -0.13768057 -0.11798721 0.13603376 -0.43108827 -515.19697 0 353988 -515.19697 -515.19697 2.2012604e-05 -0.00042807813 0.00083783422 -0.00034371828 -515.19697 0 Loop time of 0.867511 on 1 procs for 357 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.196924408 -515.196965174 -515.196965174 Force two-norm initial, final = 0.187179 2.5098e-06 Force max component initial, final = 0.130727 6.62965e-07 Final line search alpha, max atom move = 1 6.62965e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74934 | 0.74934 | 0.74934 | 0.0 | 86.38 Neigh | 0.022288 | 0.022288 | 0.022288 | 0.0 | 2.57 Comm | 0.02561 | 0.02561 | 0.02561 | 0.0 | 2.95 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.017032 | 0.017032 | 0.017032 | 0.0 | 1.96 Other | | 0.05316 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353988 -515.21317 -515.21317 10.403203 165.38425 -59.946556 -74.228082 -515.21317 0 354000 -515.21335 -515.21335 1.6603045 -9.4452104 11.721796 2.7043281 -515.21335 0 354100 -515.21336 -515.21336 1.6546739 0.72955365 3.1797575 1.0547105 -515.21336 0 354200 -515.21336 -515.21336 1.2511737 0.95186691 2.1083499 0.69330434 -515.21336 0 354300 -515.21336 -515.21336 -0.16396677 0.014604157 -0.47472763 -0.031776838 -515.21336 0 354400 -515.21336 -515.21336 -0.015789919 -0.085843928 -0.066454994 0.10492916 -515.21336 0 354500 -515.21336 -515.21336 -0.039000969 -0.023338056 -0.045449286 -0.048215566 -515.21336 0 354600 -515.21336 -515.21336 -0.0040679779 -0.0040973472 -0.0046697772 -0.0034368093 -515.21336 0 354700 -515.21336 -515.21336 2.0585792e-05 5.5938518e-06 7.7397837e-06 4.8423742e-05 -515.21336 0 354800 -515.21336 -515.21336 -5.1431922e-07 -6.4020066e-08 -1.1116268e-06 -3.6731075e-07 -515.21336 0 354900 -515.21336 -515.21336 8.0038729e-08 5.4798151e-08 1.1409072e-07 7.1227317e-08 -515.21336 0 354953 -515.21336 -515.21336 -1.3207303e-09 -1.1374159e-09 -2.6773818e-09 -1.4739313e-10 -515.21336 0 Loop time of 1.85582 on 1 procs for 965 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.213166293 -515.213360327 -515.213360327 Force two-norm initial, final = 0.167576 4.83711e-12 Force max component initial, final = 0.130864 2.11861e-12 Final line search alpha, max atom move = 1 2.11861e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6179 | 1.6179 | 1.6179 | 0.0 | 87.18 Neigh | 0.0074196 | 0.0074196 | 0.0074196 | 0.0 | 0.40 Comm | 0.063058 | 0.063058 | 0.063058 | 0.0 | 3.40 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.06 Other | | 0.1661 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354953 -515.24247 -515.24247 -64.218181 190.60626 -66.096348 -317.16445 -515.24247 0 355000 -515.24308 -515.24308 -0.8978523 20.097797 -22.923376 0.13202172 -515.24308 0 355100 -515.2431 -515.2431 2.7208182 1.7638919 -4.2985356 10.697098 -515.2431 0 355200 -515.24311 -515.24311 0.63769428 0.65614411 0.59631484 0.6606239 -515.24311 0 355300 -515.24311 -515.24311 -1.2007114 -1.2580987 -1.3683253 -0.97571028 -515.24311 0 355400 -515.24311 -515.24311 0.0046569577 -0.023592649 0.063764375 -0.026200854 -515.24311 0 355500 -515.24311 -515.24311 -0.029597537 -0.089477667 -0.016344595 0.017029651 -515.24311 0 355600 -515.24311 -515.24311 0.022175277 -0.044995241 -0.015482177 0.12700325 -515.24311 0 355700 -515.24311 -515.24311 -0.0080838041 -0.011153412 -0.0086280533 -0.0044699466 -515.24311 0 355800 -515.24311 -515.24311 2.6771751e-06 4.7394516e-06 1.1767275e-06 2.1153462e-06 -515.24311 0 355900 -515.24311 -515.24311 -3.2997687e-07 -1.4843512e-07 -1.5474985e-07 -6.8674564e-07 -515.24311 0 356000 -515.24311 -515.24311 -2.3401597e-09 1.5889286e-09 1.696278e-09 -1.0305686e-08 -515.24311 0 356064 -515.24311 -515.24311 2.0325779e-09 2.9200847e-09 5.9364203e-10 2.584007e-09 -515.24311 0 Loop time of 1.72213 on 1 procs for 1111 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.242466203 -515.243105398 -515.243105398 Force two-norm initial, final = 0.320797 4.2944e-12 Force max component initial, final = 0.250961 2.31023e-12 Final line search alpha, max atom move = 1 2.31023e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4704 | 1.4704 | 1.4704 | 0.0 | 85.38 Neigh | 0.057502 | 0.057502 | 0.057502 | 0.0 | 3.34 Comm | 0.037366 | 0.037366 | 0.037366 | 0.0 | 2.17 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.07 Other | | 0.1554 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356064 -515.28419 -515.28419 -132.1282 191.00757 -120.5891 -466.80306 -515.28419 0 356100 -515.28552 -515.28552 14.24417 27.303763 34.730147 -19.301401 -515.28552 0 356200 -515.28562 -515.28562 -6.9707402 -3.6940779 -9.660974 -7.5571688 -515.28562 0 356300 -515.28562 -515.28562 -1.3207013 -1.6781295 1.1714312 -3.4554055 -515.28562 0 356400 -515.28562 -515.28562 3.5294885 3.6793257 3.7658237 3.143316 -515.28562 0 356500 -515.28562 -515.28562 1.1318782 0.076929402 0.48329441 2.8354109 -515.28562 0 356600 -515.28562 -515.28562 -0.0034223445 -0.014846956 -0.0050769655 0.0096568875 -515.28562 0 356700 -515.28562 -515.28562 -0.00052764586 -0.00046809097 -0.00071435762 -0.000400489 -515.28562 0 356730 -515.28562 -515.28562 -0.00083275747 -0.001874405 -0.00072425578 0.00010038839 -515.28562 0 Loop time of 1.40783 on 1 procs for 666 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.284187481 -515.285621358 -515.285621358 Force two-norm initial, final = 0.441862 1.59745e-06 Force max component initial, final = 0.369338 1.48268e-06 Final line search alpha, max atom move = 1 1.48268e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1787 | 1.1787 | 1.1787 | 0.0 | 83.72 Neigh | 0.078534 | 0.078534 | 0.078534 | 0.0 | 5.58 Comm | 0.023926 | 0.023926 | 0.023926 | 0.0 | 1.70 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.05 Other | | 0.1258 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356730 -515.33813 -515.33813 -188.53589 272.83169 -151.65647 -686.78289 -515.33813 0 356800 -515.34034 -515.34034 -15.938123 -30.932093 -13.309689 -3.572588 -515.34034 0 356900 -515.34039 -515.34039 1.3542052 3.0584269 2.3144013 -1.3102126 -515.34039 0 357000 -515.34039 -515.34039 -0.0092392444 -0.18284045 0.11063757 0.044485145 -515.34039 0 357057 -515.34039 -515.34039 -0.016734097 0.017118463 -0.058994202 -0.0083265526 -515.34039 0 Loop time of 0.584298 on 1 procs for 327 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.338131518 -515.340390842 -515.340390842 Force two-norm initial, final = 0.629605 0.000104471 Force max component initial, final = 0.543297 4.66605e-05 Final line search alpha, max atom move = 1 4.66605e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46178 | 0.46178 | 0.46178 | 0.0 | 79.03 Neigh | 0.044257 | 0.044257 | 0.044257 | 0.0 | 7.57 Comm | 0.022408 | 0.022408 | 0.022408 | 0.0 | 3.84 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.06 Other | | 0.05547 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357057 -515.40178 -515.40178 -208.82289 269.54752 -120.63632 -775.37987 -515.40178 0 357100 -515.40447 -515.40447 -8.2536699 -8.6987524 3.5060863 -19.568344 -515.40447 0 357200 -515.40459 -515.40459 1.1397859 3.5653362 1.5925253 -1.7385037 -515.40459 0 357300 -515.40459 -515.40459 2.4683115 2.0416612 3.2209781 2.142295 -515.40459 0 357400 -515.40459 -515.40459 2.8730702 3.2120873 2.0753356 3.3317877 -515.40459 0 357500 -515.40459 -515.40459 0.037988882 0.019892846 0.050451449 0.04362235 -515.40459 0 357600 -515.40459 -515.40459 0.0017604196 0.0019761264 0.00058350023 0.0027216321 -515.40459 0 357700 -515.40459 -515.40459 0.00023814857 0.00025560581 0.00016169238 0.00029714751 -515.40459 0 357800 -515.40459 -515.40459 -1.764901e-06 -1.8743997e-06 -1.8741595e-06 -1.5461438e-06 -515.40459 0 357900 -515.40459 -515.40459 -4.8303376e-09 -3.1678109e-09 -2.7642749e-09 -8.558927e-09 -515.40459 0 357919 -515.40459 -515.40459 4.2767829e-09 3.8727035e-09 8.0844375e-09 8.7320776e-10 -515.40459 0 Loop time of 1.78992 on 1 procs for 862 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.401777304 -515.404591258 -515.404591258 Force two-norm initial, final = 0.694099 1.04554e-11 Force max component initial, final = 0.613246 6.39262e-12 Final line search alpha, max atom move = 1 6.39262e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.546 | 1.546 | 1.546 | 0.0 | 86.37 Neigh | 0.071298 | 0.071298 | 0.071298 | 0.0 | 3.98 Comm | 0.03134 | 0.03134 | 0.03134 | 0.0 | 1.75 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.05 Other | | 0.1402 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357919 -515.47237 -515.47237 -234.52119 273.91064 -150.83029 -826.64391 -515.47237 0 358000 -515.47558 -515.47558 -11.822528 25.661173 -5.205566 -55.923192 -515.47558 0 358100 -515.47562 -515.47562 -5.3820952 -1.0419332 -7.9516147 -7.1527377 -515.47562 0 358200 -515.47562 -515.47562 -0.094048688 0.39597546 -0.83273027 0.15460874 -515.47562 0 358300 -515.47562 -515.47562 0.95418441 2.1373903 0.91840408 -0.19324114 -515.47562 0 358400 -515.47562 -515.47562 -0.0056856178 0.028389725 -0.021464501 -0.023982078 -515.47562 0 358500 -515.47562 -515.47562 -0.0013127253 -0.0056345062 0.00092419649 0.00077213392 -515.47562 0 358600 -515.47562 -515.47562 3.5536635e-05 1.6514413e-05 -3.0094236e-05 0.00012018973 -515.47562 0 358700 -515.47562 -515.47562 -1.0357504e-08 -7.7837353e-08 -8.5995054e-08 1.327599e-07 -515.47562 0 358800 -515.47562 -515.47562 1.2951046e-08 2.8221202e-08 1.9229145e-08 -8.5972086e-09 -515.47562 0 358892 -515.47562 -515.47562 1.1046537e-08 3.6207607e-09 9.4370784e-09 2.0081772e-08 -515.47562 0 Loop time of 1.66616 on 1 procs for 973 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.472370999 -515.475619703 -515.475619703 Force two-norm initial, final = 0.738678 2.00671e-11 Force max component initial, final = 0.653625 1.588e-11 Final line search alpha, max atom move = 1 1.588e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3625 | 1.3625 | 1.3625 | 0.0 | 81.77 Neigh | 0.046242 | 0.046242 | 0.046242 | 0.0 | 2.78 Comm | 0.072073 | 0.072073 | 0.072073 | 0.0 | 4.33 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.07 Other | | 0.1841 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358892 -515.5457 -515.5457 -230.31506 332.34689 -194.90352 -828.38854 -515.5457 0 358900 -515.5478 -515.5478 -76.328178 -93.911658 -29.387281 -105.68559 -515.5478 0 359000 -515.54884 -515.54884 -3.3457273 -11.762727 22.855536 -21.129991 -515.54884 0 359100 -515.54886 -515.54886 -1.7153192 0.79389723 -1.1075711 -4.8322839 -515.54886 0 359200 -515.54886 -515.54886 0.004898986 -0.28920408 0.036198253 0.26770279 -515.54886 0 359300 -515.54886 -515.54886 -0.013461444 -0.0029220636 -0.020502783 -0.016959485 -515.54886 0 359400 -515.54886 -515.54886 -0.00019457109 -0.00062706337 0.00060509534 -0.00056174523 -515.54886 0 359500 -515.54886 -515.54886 -1.4105695e-06 3.3824027e-06 7.5075288e-08 -7.6891865e-06 -515.54886 0 359600 -515.54886 -515.54886 6.6404434e-08 6.8416936e-08 9.0560951e-08 4.0235415e-08 -515.54886 0 359700 -515.54886 -515.54886 3.661503e-09 6.4737666e-09 1.0609741e-09 3.4497683e-09 -515.54886 0 359715 -515.54886 -515.54886 2.4726237e-09 -4.2438612e-09 5.0368786e-09 6.6248539e-09 -515.54886 0 Loop time of 1.3079 on 1 procs for 823 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.545697898 -515.548857408 -515.548857408 Force two-norm initial, final = 0.75897 8.52858e-12 Force max component initial, final = 0.654819 5.2373e-12 Final line search alpha, max atom move = 1 5.2373e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1077 | 1.1077 | 1.1077 | 0.0 | 84.69 Neigh | 0.04471 | 0.04471 | 0.04471 | 0.0 | 3.42 Comm | 0.044287 | 0.044287 | 0.044287 | 0.0 | 3.39 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.07 Other | | 0.11 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359715 -515.6147 -515.6147 -159.75683 361.12274 -175.38938 -665.00384 -515.6147 0 359800 -515.61684 -515.61684 32.409373 79.921761 -10.885081 28.191439 -515.61684 0 359900 -515.61688 -515.61688 0.20531877 -0.11073947 3.1025864 -2.3758906 -515.61688 0 360000 -515.61688 -515.61688 0.76037388 1.5516747 -0.040878198 0.7703251 -515.61688 0 360100 -515.61688 -515.61688 0.027628075 -0.47815375 0.63794683 -0.076908849 -515.61688 0 360200 -515.61688 -515.61688 0.00075420223 0.19421728 -0.089527366 -0.10242731 -515.61688 0 360300 -515.61688 -515.61688 0.017135253 -0.027098708 0.073162797 0.0053416705 -515.61688 0 360400 -515.61688 -515.61688 -0.033259458 -0.039811581 -0.032803023 -0.027163769 -515.61688 0 360500 -515.61688 -515.61688 0.00010662274 -0.0011706275 -0.00071748467 0.0022079804 -515.61688 0 360600 -515.61688 -515.61688 -0.00016676971 -0.0002569352 -0.00026024722 1.6873301e-05 -515.61688 0 360698 -515.61688 -515.61688 0.00013558949 -2.771861e-06 0.00014805298 0.00026148736 -515.61688 0 Loop time of 1.99262 on 1 procs for 983 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.614695159 -515.616880415 -515.616880415 Force two-norm initial, final = 0.645975 2.39293e-07 Force max component initial, final = 0.525523 2.06664e-07 Final line search alpha, max atom move = 1 2.06664e-07 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7681 | 1.7681 | 1.7681 | 0.0 | 88.73 Neigh | 0.036961 | 0.036961 | 0.036961 | 0.0 | 1.85 Comm | 0.063499 | 0.063499 | 0.063499 | 0.0 | 3.19 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.05 Other | | 0.1229 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360698 -515.66946 -515.66946 -166.66557 130.16011 -198.80694 -431.34988 -515.66946 0 360700 -515.66952 -515.66952 -78.821132 -189.20274 -86.884817 39.624164 -515.66952 0 360800 -515.67057 -515.67057 0.35128482 0.85448943 1.5005594 -1.3011943 -515.67057 0 360900 -515.67057 -515.67057 -1.6580768 0.70070228 -1.8439215 -3.8310113 -515.67057 0 361000 -515.67057 -515.67057 1.4259614 1.6781509 0.22828877 2.3714444 -515.67057 0 361100 -515.67057 -515.67057 0.10225411 0.24453972 0.19374885 -0.13152626 -515.67057 0 361166 -515.67057 -515.67057 -0.0056993259 -0.052072547 0.0039810938 0.030993475 -515.67057 0 Loop time of 1.26594 on 1 procs for 468 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.669464804 -515.670573582 -515.670573582 Force two-norm initial, final = 0.417481 6.04345e-05 Force max component initial, final = 0.34081 4.1132e-05 Final line search alpha, max atom move = 1 4.1132e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0838 | 1.0838 | 1.0838 | 0.0 | 85.61 Neigh | 0.063719 | 0.063719 | 0.063719 | 0.0 | 5.03 Comm | 0.018369 | 0.018369 | 0.018369 | 0.0 | 1.45 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.04 Other | | 0.09941 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 56 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361166 -515.69928 -515.69928 -86.839582 116.54491 -156.74553 -220.31813 -515.69928 0 361200 -515.69952 -515.69952 -3.4174649 -6.2656663 0.12483047 -4.1115588 -515.69952 0 361300 -515.69953 -515.69953 -0.88737992 -0.35332253 -2.6096675 0.30085027 -515.69953 0 361400 -515.69953 -515.69953 -0.084434164 0.006771227 -0.15825954 -0.10181418 -515.69953 0 361500 -515.69953 -515.69953 -0.0014525044 0.0018629662 -0.00045559269 -0.0057648866 -515.69953 0 361600 -515.69953 -515.69953 -5.5520573e-06 7.1155137e-06 -1.615667e-05 -7.6150155e-06 -515.69953 0 361700 -515.69953 -515.69953 -4.1112637e-09 9.4368829e-10 -4.1933328e-09 -9.0841467e-09 -515.69953 0 361800 -515.69953 -515.69953 -2.5081938e-09 -4.2476009e-09 -3.0455153e-09 -2.3146524e-10 -515.69953 0 361816 -515.69953 -515.69953 4.0161437e-09 5.1225712e-09 3.0618098e-09 3.8640501e-09 -515.69953 0 Loop time of 1.35394 on 1 procs for 650 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699278103 -515.699527945 -515.699527945 Force two-norm initial, final = 0.243685 5.73834e-12 Force max component initial, final = 0.174048 4.04617e-12 Final line search alpha, max atom move = 1 4.04617e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1221 | 1.1221 | 1.1221 | 0.0 | 82.87 Neigh | 0.061655 | 0.061655 | 0.061655 | 0.0 | 4.55 Comm | 0.024114 | 0.024114 | 0.024114 | 0.0 | 1.78 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.05 Other | | 0.1452 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361816 -515.697 -515.697 16.155378 78.190552 -136.96645 107.24203 -515.697 0 361900 -515.69707 -515.69707 -0.31882473 -0.29394329 -1.8263236 1.1637927 -515.69707 0 361957 -515.69707 -515.69707 -0.21983848 -0.11586764 -0.40589448 -0.13775332 -515.69707 0 Loop time of 0.348106 on 1 procs for 141 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.696996417 -515.697069935 -515.697069935 Force two-norm initial, final = 0.156151 0.000374977 Force max component initial, final = 0.108195 0.000320656 Final line search alpha, max atom move = 1 0.000320656 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28078 | 0.28078 | 0.28078 | 0.0 | 80.66 Neigh | 0.0035236 | 0.0035236 | 0.0035236 | 0.0 | 1.01 Comm | 0.0049138 | 0.0049138 | 0.0049138 | 0.0 | 1.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.05 Other | | 0.0587 | | | 16.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361957 -515.66122 -515.66122 129.95029 63.713262 -116.22674 442.36436 -515.66122 0 362000 -515.66208 -515.66208 -3.2028382 0.68006281 -9.6121682 -0.67640935 -515.66208 0 362100 -515.66211 -515.66211 -0.80602612 -2.8736679 3.0896713 -2.6340817 -515.66211 0 362200 -515.66211 -515.66211 -0.55978277 -0.67683215 -0.52101858 -0.48149757 -515.66211 0 362300 -515.66211 -515.66211 -0.75758354 0.27965499 -0.96541513 -1.5869905 -515.66211 0 362400 -515.66211 -515.66211 -0.0071621155 -0.042619034 0.017267098 0.0038655898 -515.66211 0 362500 -515.66211 -515.66211 -0.0069838943 -0.008432389 -0.0052660411 -0.0072532528 -515.66211 0 362600 -515.66211 -515.66211 -0.0012344001 -0.0017846264 -9.3408361e-05 -0.0018251655 -515.66211 0 362700 -515.66211 -515.66211 2.3830326e-08 3.6349226e-07 4.8572461e-07 -7.7772589e-07 -515.66211 0 362800 -515.66211 -515.66211 -1.0682219e-08 1.4249479e-09 -1.670171e-08 -1.6769896e-08 -515.66211 0 362900 -515.66211 -515.66211 2.8217312e-09 6.3498308e-09 3.5904538e-09 -1.4750911e-09 -515.66211 0 362991 -515.66211 -515.66211 -2.4118675e-09 -2.6730125e-09 -1.6538449e-09 -2.9087452e-09 -515.66211 0 Loop time of 2.72056 on 1 procs for 1034 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.661221352 -515.662111063 -515.662111063 Force two-norm initial, final = 0.390444 3.55066e-12 Force max component initial, final = 0.349446 2.29764e-12 Final line search alpha, max atom move = 1 2.29764e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4295 | 2.4295 | 2.4295 | 0.0 | 89.30 Neigh | 0.065814 | 0.065814 | 0.065814 | 0.0 | 2.42 Comm | 0.050476 | 0.050476 | 0.050476 | 0.0 | 1.86 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.05 Other | | 0.1734 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362991 -515.59722 -515.59722 239.69806 -9.3543824 -69.405713 797.85429 -515.59722 0 363000 -515.59931 -515.59931 -36.815767 -35.880621 -62.365474 -12.201207 -515.59931 0 363100 -515.59972 -515.59972 3.6682241 3.3807278 3.4783869 4.1455576 -515.59972 0 363200 -515.59973 -515.59973 -0.19583671 -0.1645773 0.69164219 -1.114575 -515.59973 0 363300 -515.59973 -515.59973 -0.85356183 -0.75922814 -0.91806502 -0.88339233 -515.59973 0 363400 -515.59973 -515.59973 -0.021221844 0.030853909 0.01075502 -0.10527446 -515.59973 0 363500 -515.59973 -515.59973 1.6943704e-06 6.5919965e-06 -1.2403684e-05 1.0894799e-05 -515.59973 0 363600 -515.59973 -515.59973 -7.1457053e-08 1.2725859e-07 -4.2393883e-07 8.2309082e-08 -515.59973 0 363700 -515.59973 -515.59973 7.8786091e-09 2.4925433e-08 1.4088913e-08 -1.5378519e-08 -515.59973 0 363777 -515.59973 -515.59973 -2.3992433e-08 -1.1609095e-08 -3.9076299e-08 -2.1291905e-08 -515.59973 0 Loop time of 1.84755 on 1 procs for 786 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.597222925 -515.599729651 -515.599729651 Force two-norm initial, final = 0.673544 3.68822e-11 Force max component initial, final = 0.630325 3.08776e-11 Final line search alpha, max atom move = 1 3.08776e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5379 | 1.5379 | 1.5379 | 0.0 | 83.24 Neigh | 0.0775 | 0.0775 | 0.0775 | 0.0 | 4.19 Comm | 0.063612 | 0.063612 | 0.063612 | 0.0 | 3.44 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.05 Other | | 0.1673 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363777 -515.51474 -515.51474 214.44065 -274.84154 -64.623335 982.78683 -515.51474 0 363800 -515.51815 -515.51815 123.37624 173.41156 -61.22482 257.94199 -515.51815 0 363900 -515.51844 -515.51844 -10.242452 -0.73653474 -22.078905 -7.9119167 -515.51844 0 364000 -515.51844 -515.51844 0.24135846 2.8052173 0.82573592 -2.9068778 -515.51844 0 364100 -515.51845 -515.51845 1.3021188 1.1138612 0.86692388 1.9255714 -515.51845 0 364200 -515.51845 -515.51845 -0.4146799 -0.49510159 -0.29600674 -0.45293138 -515.51845 0 364300 -515.51845 -515.51845 0.0086736558 0.038227171 0.024763707 -0.03696991 -515.51845 0 364400 -515.51845 -515.51845 -0.049901251 -0.053169088 -0.069551189 -0.026983477 -515.51845 0 364500 -515.51845 -515.51845 0.00063154156 -0.023008144 0.02746352 -0.0025607515 -515.51845 0 364600 -515.51845 -515.51845 8.3494894e-05 0.00010844952 9.7682407e-05 4.4352761e-05 -515.51845 0 364700 -515.51845 -515.51845 2.3602701e-08 6.2158062e-08 8.0654106e-09 5.8462898e-10 -515.51845 0 364705 -515.51845 -515.51845 -2.6671389e-07 -2.8410888e-07 -1.4251363e-07 -3.7351914e-07 -515.51845 0 Loop time of 1.93595 on 1 procs for 928 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.51474273 -515.518445308 -515.518445308 Force two-norm initial, final = 0.859085 3.93e-10 Force max component initial, final = 0.776575 2.95105e-10 Final line search alpha, max atom move = 1 2.95105e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6675 | 1.6675 | 1.6675 | 0.0 | 86.13 Neigh | 0.061172 | 0.061172 | 0.061172 | 0.0 | 3.16 Comm | 0.037577 | 0.037577 | 0.037577 | 0.0 | 1.94 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.06 Other | | 0.1682 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364705 -515.42206 -515.42206 276.66265 -310.87938 0.52243645 1140.3449 -515.42206 0 364800 -515.42695 -515.42695 17.513013 92.989912 55.72175 -96.172624 -515.42695 0 364900 -515.42699 -515.42699 1.5470858 -3.2126077 2.9061068 4.9477583 -515.42699 0 365000 -515.42699 -515.42699 -0.027827558 -0.079083541 -0.33283829 0.32843916 -515.42699 0 365100 -515.42699 -515.42699 -8.3350316e-05 -0.00010778284 -8.8553934e-05 -5.3714177e-05 -515.42699 0 365200 -515.42699 -515.42699 6.3275106e-08 2.068289e-07 -9.5719724e-08 7.8716142e-08 -515.42699 0 365232 -515.42699 -515.42699 5.1492521e-08 -6.7501556e-08 8.9950976e-09 2.1298402e-07 -515.42699 0 Loop time of 0.895325 on 1 procs for 527 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.422060658 -515.426993349 -515.426993349 Force two-norm initial, final = 0.99284 2.03428e-10 Force max component initial, final = 0.901231 1.68302e-10 Final line search alpha, max atom move = 1 1.68302e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75067 | 0.75067 | 0.75067 | 0.0 | 83.84 Neigh | 0.058532 | 0.058532 | 0.058532 | 0.0 | 6.54 Comm | 0.022537 | 0.022537 | 0.022537 | 0.0 | 2.52 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.07 Other | | 0.06278 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365232 -515.32818 -515.32818 338.4841 -301.87899 49.497741 1267.8336 -515.32818 0 365300 -515.33371 -515.33371 -36.726655 -24.546634 -77.018937 -8.6143932 -515.33371 0 365400 -515.33378 -515.33378 0.024524926 1.0906584 -0.80149202 -0.21559162 -515.33378 0 365500 -515.33378 -515.33378 0.01050584 0.042583643 -0.014785579 0.0037194568 -515.33378 0 365600 -515.33378 -515.33378 -0.0085031733 -0.0076711553 -0.0099469534 -0.0078914112 -515.33378 0 365700 -515.33378 -515.33378 -1.8505547e-07 -5.355712e-06 -5.1397513e-06 9.9402968e-06 -515.33378 0 365747 -515.33378 -515.33378 1.1820826e-09 -1.8871509e-08 2.7651207e-08 -5.2334507e-09 -515.33378 0 Loop time of 1.41879 on 1 procs for 515 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.328175243 -515.333780799 -515.333780799 Force two-norm initial, final = 1.09014 5.54663e-11 Force max component initial, final = 1.00222 2.18632e-11 Final line search alpha, max atom move = 1 2.18632e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1714 | 1.1714 | 1.1714 | 0.0 | 82.56 Neigh | 0.089269 | 0.089269 | 0.089269 | 0.0 | 6.29 Comm | 0.021491 | 0.021491 | 0.021491 | 0.0 | 1.51 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.04 Other | | 0.1359 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365747 -515.23915 -515.23915 356.95702 -303.01806 86.882162 1287.007 -515.23915 0 365800 -515.24451 -515.24451 2.1736044 20.654726 -21.889331 7.7554185 -515.24451 0 365900 -515.24462 -515.24462 4.4117826 6.8290966 6.5370433 -0.13079224 -515.24462 0 366000 -515.24462 -515.24462 2.057524 -1.0978296 3.6448114 3.6255902 -515.24462 0 366100 -515.24462 -515.24462 0.020560742 -2.505255 5.7330972 -3.1661599 -515.24462 0 366200 -515.24462 -515.24462 -0.29285328 -0.48844162 -0.47753004 0.087411838 -515.24462 0 366300 -515.24462 -515.24462 -0.31045336 0.28423956 -0.34238118 -0.87321845 -515.24462 0 366400 -515.24462 -515.24462 -0.57808012 -0.45599083 -0.3639535 -0.91429602 -515.24462 0 366500 -515.24462 -515.24462 -0.014717104 -0.013314727 -0.033329558 0.0024929742 -515.24462 0 366600 -515.24462 -515.24462 -0.017236412 -0.058548087 -0.01028143 0.017120281 -515.24462 0 366700 -515.24462 -515.24462 -0.010487759 0.0011111149 -0.029411221 -0.0031631711 -515.24462 0 366800 -515.24462 -515.24462 -0.0029884965 -0.0031457051 -0.0037304604 -0.002089324 -515.24462 0 366900 -515.24462 -515.24462 1.2196459e-06 -2.7781341e-06 5.7612393e-06 6.7583267e-07 -515.24462 0 367000 -515.24462 -515.24462 3.7733229e-09 -1.6529587e-08 3.5174914e-08 -7.3253585e-09 -515.24462 0 367100 -515.24462 -515.24462 2.9682849e-09 6.2846202e-09 3.5623948e-09 -9.4216034e-10 -515.24462 0 367117 -515.24462 -515.24462 -4.6242036e-10 -6.5531319e-12 -2.0983532e-09 7.1764525e-10 -515.24462 0 Loop time of 2.04046 on 1 procs for 1370 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.239149334 -515.244619111 -515.244619111 Force two-norm initial, final = 1.10338 4.52146e-12 Force max component initial, final = 1.01767 1.65963e-12 Final line search alpha, max atom move = 1 1.65963e-12 Iterations, force evaluations = 1370 2740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7467 | 1.7467 | 1.7467 | 0.0 | 85.61 Neigh | 0.077709 | 0.077709 | 0.077709 | 0.0 | 3.81 Comm | 0.062712 | 0.062712 | 0.062712 | 0.0 | 3.07 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 0.07 Other | | 0.1516 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367117 -515.16023 -515.16023 378.94484 -229.25566 126.74038 1239.3498 -515.16023 0 367200 -515.16498 -515.16498 40.678961 81.925136 20.122447 19.9893 -515.16498 0 367300 -515.16507 -515.16507 -0.083591036 4.9877239 -4.0454755 -1.1930215 -515.16507 0 367400 -515.16507 -515.16507 -0.0022075826 0.0088808238 0.01042839 -0.025931962 -515.16507 0 367500 -515.16507 -515.16507 -5.2446172e-05 0.00054984357 0.0017726432 -0.0024798253 -515.16507 0 367600 -515.16507 -515.16507 -5.5528553e-08 -2.6103633e-07 3.8055118e-08 5.6395554e-08 -515.16507 0 367700 -515.16507 -515.16507 -7.6224582e-09 -1.0548689e-08 2.7572456e-09 -1.5075931e-08 -515.16507 0 367788 -515.16507 -515.16507 4.0964953e-10 -4.8444119e-10 1.8047978e-09 -9.1407964e-11 -515.16507 0 Loop time of 1.17875 on 1 procs for 671 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.160231797 -515.165068651 -515.165068651 Force two-norm initial, final = 1.05207 2.82006e-12 Force max component initial, final = 0.980293 1.42791e-12 Final line search alpha, max atom move = 1 1.42791e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97918 | 0.97918 | 0.97918 | 0.0 | 83.07 Neigh | 0.051769 | 0.051769 | 0.051769 | 0.0 | 4.39 Comm | 0.065499 | 0.065499 | 0.065499 | 0.0 | 5.56 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.06 Other | | 0.08142 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367788 -515.09353 -515.09353 322.73627 -293.65233 146.15364 1115.7075 -515.09353 0 367800 -515.09655 -515.09655 36.853385 10.799337 37.311355 62.449463 -515.09655 0 367900 -515.09729 -515.09729 4.6232736 5.1965167 -14.483301 23.156605 -515.09729 0 368000 -515.0973 -515.0973 0.74218972 1.5575331 1.4379109 -0.76887483 -515.0973 0 368100 -515.0973 -515.0973 -0.13443551 -1.0284642 0.29656923 0.32858847 -515.0973 0 368200 -515.0973 -515.0973 -0.12459628 -0.28367125 0.0669265 -0.15704409 -515.0973 0 368300 -515.0973 -515.0973 -0.17157403 -0.22523016 -0.11913666 -0.17035526 -515.0973 0 368400 -515.0973 -515.0973 0.13029508 0.32926387 -0.30988307 0.37150443 -515.0973 0 368500 -515.0973 -515.0973 0.028686682 -0.072171929 -0.10393493 0.2621669 -515.0973 0 368600 -515.0973 -515.0973 -0.0014624189 -0.0072319347 -0.009101703 0.011946381 -515.0973 0 368700 -515.0973 -515.0973 0.00019895673 0.00034895708 0.00012500514 0.00012290798 -515.0973 0 368800 -515.0973 -515.0973 -1.418177e-07 -2.9564714e-07 2.6633986e-07 -3.9614582e-07 -515.0973 0 368900 -515.0973 -515.0973 4.9143661e-08 9.6385339e-08 -2.2359744e-10 5.1269243e-08 -515.0973 0 368979 -515.0973 -515.0973 8.1176289e-09 9.189974e-09 1.1744126e-09 1.39885e-08 -515.0973 0 Loop time of 2.06936 on 1 procs for 1191 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.093533763 -515.097304026 -515.097304026 Force two-norm initial, final = 0.960886 1.63398e-11 Force max component initial, final = 0.882781 1.10674e-11 Final line search alpha, max atom move = 1 1.10674e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7623 | 1.7623 | 1.7623 | 0.0 | 85.16 Neigh | 0.056798 | 0.056798 | 0.056798 | 0.0 | 2.74 Comm | 0.07295 | 0.07295 | 0.07295 | 0.0 | 3.53 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 0.07 Other | | 0.1757 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368979 -515.04046 -515.04046 306.23703 -189.41419 132.50092 975.62436 -515.04046 0 369000 -515.04292 -515.04292 12.241686 12.013645 21.274236 3.4371777 -515.04292 0 369100 -515.04316 -515.04316 -0.5985619 2.1726203 -1.1814056 -2.7869004 -515.04316 0 369200 -515.04316 -515.04316 -0.37633317 0.28510846 1.6138252 -3.0279332 -515.04316 0 369300 -515.04316 -515.04316 -0.022433958 -0.0041661425 1.0104305 -1.0735663 -515.04316 0 369400 -515.04316 -515.04316 -0.013769293 -0.21964137 0.12038928 0.05794421 -515.04316 0 369500 -515.04316 -515.04316 0.020920175 0.10839484 -0.033963721 -0.011670596 -515.04316 0 369518 -515.04316 -515.04316 0.0083596935 0.0053757923 0.0031712484 0.01653204 -515.04316 0 Loop time of 1.36673 on 1 procs for 539 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.040462802 -515.043162983 -515.043162983 Force two-norm initial, final = 0.826091 2.29036e-05 Force max component initial, final = 0.772173 1.30839e-05 Final line search alpha, max atom move = 1 1.30839e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1356 | 1.1356 | 1.1356 | 0.0 | 83.09 Neigh | 0.092232 | 0.092232 | 0.092232 | 0.0 | 6.75 Comm | 0.040058 | 0.040058 | 0.040058 | 0.0 | 2.93 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.04 Other | | 0.09811 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369518 -515.00155 -515.00155 222.85566 -148.31364 27.377703 789.50292 -515.00155 0 369600 -515.00313 -515.00313 14.578337 6.1633913 -7.5735998 45.145219 -515.00313 0 369700 -515.00314 -515.00314 -4.7152312 -3.8988881 -4.1917541 -6.0550515 -515.00314 0 369800 -515.00314 -515.00314 1.113194 0.84347055 0.44183814 2.0542733 -515.00314 0 369900 -515.00314 -515.00314 -0.50665306 -0.47387189 -0.6526523 -0.39343499 -515.00314 0 370000 -515.00314 -515.00314 0.084861292 0.11455089 0.093024032 0.047008954 -515.00314 0 370100 -515.00314 -515.00314 -0.015026473 -0.030800632 -0.041664118 0.027385331 -515.00314 0 370200 -515.00314 -515.00314 0.0025968232 -0.003051842 -0.00066287534 0.011505187 -515.00314 0 370300 -515.00314 -515.00314 -0.00087720289 -0.00095537467 -0.00091199922 -0.00076423479 -515.00314 0 370400 -515.00314 -515.00314 -5.1892616e-07 -3.1124178e-05 3.052414e-05 -9.5674074e-07 -515.00314 0 370434 -515.00314 -515.00314 -1.0146064e-05 -1.2251607e-05 -7.6879104e-06 -1.0498674e-05 -515.00314 0 Loop time of 1.38078 on 1 procs for 916 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.001554452 -515.003136704 -515.003136704 Force two-norm initial, final = 0.659065 1.52002e-08 Force max component initial, final = 0.625037 9.70196e-09 Final line search alpha, max atom move = 1 9.70196e-09 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1739 | 1.1739 | 1.1739 | 0.0 | 85.01 Neigh | 0.074506 | 0.074506 | 0.074506 | 0.0 | 5.40 Comm | 0.031475 | 0.031475 | 0.031475 | 0.0 | 2.28 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.07 Other | | 0.09974 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370434 -514.97648 -514.97648 181.48072 -57.669305 49.292495 552.81898 -514.97648 0 370500 -514.97723 -514.97723 6.0836172 -4.5952404 -9.2839989 32.130091 -514.97723 0 370600 -514.97724 -514.97724 -0.80808085 -0.72946701 -1.473399 -0.2213765 -514.97724 0 370700 -514.97724 -514.97724 -0.075833604 0.066069979 -0.27562023 -0.017950564 -514.97724 0 370800 -514.97724 -514.97724 -0.24746387 -0.11277361 -0.12757948 -0.50203852 -514.97724 0 370900 -514.97724 -514.97724 -0.0087766709 -0.016512653 -0.0046001937 -0.0052171658 -514.97724 0 371000 -514.97724 -514.97724 0.00093297708 0.0010233992 0.0013264871 0.00044904501 -514.97724 0 371057 -514.97724 -514.97724 -3.0535909e-05 -2.1355932e-05 -4.9779969e-05 -2.0471826e-05 -514.97724 0 Loop time of 0.900689 on 1 procs for 623 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.976475053 -514.977238321 -514.977238321 Force two-norm initial, final = 0.457209 4.9067e-08 Force max component initial, final = 0.437744 3.94226e-08 Final line search alpha, max atom move = 1 3.94226e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74287 | 0.74287 | 0.74287 | 0.0 | 82.48 Neigh | 0.021911 | 0.021911 | 0.021911 | 0.0 | 2.43 Comm | 0.021326 | 0.021326 | 0.021326 | 0.0 | 2.37 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.08 Other | | 0.1137 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371057 -514.96462 -514.96462 84.828451 -14.148242 22.203166 246.43043 -514.96462 0 371100 -514.9648 -514.9648 -1.6026174 -0.046880549 -1.3676808 -3.3932908 -514.9648 0 371200 -514.96481 -514.96481 -2.3103097 -5.8362251 -3.3345027 2.2397986 -514.96481 0 371300 -514.96481 -514.96481 0.055201834 1.496834 0.077012379 -1.4082408 -514.96481 0 371400 -514.96481 -514.96481 -0.077047553 -0.29055572 0.20541323 -0.14600017 -514.96481 0 371500 -514.96481 -514.96481 0.18556093 0.19913637 0.10330244 0.25424398 -514.96481 0 371600 -514.96481 -514.96481 0.0063604994 0.00048553915 0.019073845 -0.00047788564 -514.96481 0 371680 -514.96481 -514.96481 0.0018646486 0.0031526035 -0.0013731338 0.003814476 -514.96481 0 Loop time of 1.0795 on 1 procs for 623 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.964618264 -514.964810346 -514.964810346 Force two-norm initial, final = 0.205287 7.41274e-06 Force max component initial, final = 0.19516 3.02086e-06 Final line search alpha, max atom move = 1 3.02086e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96743 | 0.96743 | 0.96743 | 0.0 | 89.62 Neigh | 0.012294 | 0.012294 | 0.012294 | 0.0 | 1.14 Comm | 0.0216 | 0.0216 | 0.0216 | 0.0 | 2.00 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.07 Other | | 0.07732 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371680 -514.9651 -514.9651 16.540861 40.142164 7.0765108 2.4039074 -514.9651 0 371700 -514.9651 -514.9651 0.85697363 2.0857641 1.6033028 -1.118146 -514.9651 0 371800 -514.96511 -514.96511 0.52358102 0.033611996 0.84909229 0.68803876 -514.96511 0 371900 -514.96511 -514.96511 -0.17033855 -0.15387725 -0.11498041 -0.24215799 -514.96511 0 372000 -514.96511 -514.96511 -0.0020427515 0.039548825 -0.015304143 -0.030372937 -514.96511 0 372100 -514.96511 -514.96511 -0.00013495248 0.00023074416 -0.00052034345 -0.00011525814 -514.96511 0 372200 -514.96511 -514.96511 -1.3765836e-07 -2.3667902e-07 -2.9141466e-08 -1.4715458e-07 -514.96511 0 372299 -514.96511 -514.96511 -8.3501894e-09 -8.9079371e-09 -8.0937846e-09 -8.0488465e-09 -514.96511 0 Loop time of 1.43899 on 1 procs for 619 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.965098474 -514.965105148 -514.965105148 Force two-norm initial, final = 0.0349262 1.17019e-11 Force max component initial, final = 0.0317926 7.05504e-12 Final line search alpha, max atom move = 1 7.05504e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2289 | 1.2289 | 1.2289 | 0.0 | 85.40 Neigh | 0.020574 | 0.020574 | 0.020574 | 0.0 | 1.43 Comm | 0.020201 | 0.020201 | 0.020201 | 0.0 | 1.40 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.05 Other | | 0.1684 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372299 -514.97786 -514.97786 -23.371946 128.13183 -4.5854283 -193.66224 -514.97786 0 372300 -514.97787 -514.97787 28.151136 31.743381 12.31555 40.394477 -514.97787 0 372400 -514.978 -514.978 0.18552825 -1.8482751 2.9657081 -0.56084819 -514.978 0 372500 -514.978 -514.978 0.045338451 0.035884516 0.05763171 0.042499128 -514.978 0 372600 -514.978 -514.978 -0.00028070912 -0.0010745625 -0.00046376675 0.00069620184 -514.978 0 372700 -514.978 -514.978 -3.0437352e-07 1.2628518e-05 1.3574422e-05 -2.711606e-05 -514.978 0 372800 -514.978 -514.978 9.6957297e-09 -2.3607926e-09 3.3772728e-08 -2.3247461e-09 -514.978 0 372824 -514.978 -514.978 -3.1247234e-10 -1.4812423e-09 -3.3827679e-10 8.8210207e-10 -514.978 0 Loop time of 0.844656 on 1 procs for 525 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.977857474 -514.977996181 -514.977996181 Force two-norm initial, final = 0.191888 3.1401e-12 Force max component initial, final = 0.153382 1.17307e-12 Final line search alpha, max atom move = 1 1.17307e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70052 | 0.70052 | 0.70052 | 0.0 | 82.93 Neigh | 0.045438 | 0.045438 | 0.045438 | 0.0 | 5.38 Comm | 0.018494 | 0.018494 | 0.018494 | 0.0 | 2.19 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.07 Other | | 0.07949 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372824 -515.0026 -515.0026 -84.708319 202.93641 -48.330358 -408.73101 -515.0026 0 372900 -515.00314 -515.00314 -7.1495654 -5.2764967 -14.538987 -1.6332131 -515.00314 0 373000 -515.00314 -515.00314 -3.840432 -5.0159735 -4.2634793 -2.2418433 -515.00314 0 373100 -515.00314 -515.00314 -2.6104394 -2.9618039 -2.7990696 -2.0704447 -515.00314 0 373200 -515.00315 -515.00315 -4.2845865 -5.6944308 0.18098005 -7.3403088 -515.00315 0 373300 -515.00315 -515.00315 0.49656584 0.74515384 0.45546495 0.28907875 -515.00315 0 373400 -515.00315 -515.00315 0.00096497098 -0.0012717988 -0.0017990907 0.0059658024 -515.00315 0 373500 -515.00315 -515.00315 -7.3796775e-06 3.0964761e-06 2.7299856e-06 -2.7965494e-05 -515.00315 0 373600 -515.00315 -515.00315 6.5659864e-09 3.9166047e-08 -1.5144458e-08 -4.3236305e-09 -515.00315 0 373641 -515.00315 -515.00315 1.0510286e-07 1.9383764e-07 6.7992992e-08 5.3477955e-08 -515.00315 0 Loop time of 1.5003 on 1 procs for 817 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.002599993 -515.003146962 -515.003146962 Force two-norm initial, final = 0.378656 1.68344e-10 Force max component initial, final = 0.323709 1.53493e-10 Final line search alpha, max atom move = 1 1.53493e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3078 | 1.3078 | 1.3078 | 0.0 | 87.17 Neigh | 0.014447 | 0.014447 | 0.014447 | 0.0 | 0.96 Comm | 0.044038 | 0.044038 | 0.044038 | 0.0 | 2.94 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.06 Other | | 0.133 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373641 -515.0384 -515.0384 -93.697491 296.7923 -17.721858 -560.16292 -515.0384 0 373700 -515.03949 -515.03949 -25.719841 -47.943521 -4.9074118 -24.308591 -515.03949 0 373800 -515.03953 -515.03953 1.47588 1.9428088 1.4164716 1.0683597 -515.03953 0 373900 -515.03953 -515.03953 -0.081183331 3.6134967 1.3294255 -5.1864722 -515.03953 0 374000 -515.03953 -515.03953 -0.32844967 -0.49786455 0.0076900584 -0.49517451 -515.03953 0 374100 -515.03953 -515.03953 -0.0004700905 5.0367494e-05 -0.0024290218 0.00096838278 -515.03953 0 374200 -515.03953 -515.03953 -4.1302841e-05 -3.5724043e-06 -0.00021903121 9.8695088e-05 -515.03953 0 374300 -515.03953 -515.03953 -6.8575849e-06 -1.0181917e-05 5.2364393e-06 -1.5627277e-05 -515.03953 0 374400 -515.03953 -515.03953 2.3122562e-07 5.122314e-07 2.7494945e-07 -9.3504001e-08 -515.03953 0 374488 -515.03953 -515.03953 1.6441092e-09 1.6477129e-09 7.5758779e-10 2.5270269e-09 -515.03953 0 Loop time of 1.83448 on 1 procs for 847 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.038404631 -515.039529386 -515.039529386 Force two-norm initial, final = 0.524654 3.5075e-12 Force max component initial, final = 0.44361 2.00139e-12 Final line search alpha, max atom move = 1 2.00139e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4723 | 1.4723 | 1.4723 | 0.0 | 80.26 Neigh | 0.11495 | 0.11495 | 0.11495 | 0.0 | 6.27 Comm | 0.057071 | 0.057071 | 0.057071 | 0.0 | 3.11 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.05 Other | | 0.189 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374488 -515.08573 -515.08573 -223.42585 230.69577 -127.21221 -773.76113 -515.08573 0 374500 -515.08752 -515.08752 -23.708386 -174.13769 20.949273 82.063256 -515.08752 0 374600 -515.08785 -515.08785 10.649554 17.150539 8.157594 6.640529 -515.08785 0 374700 -515.08786 -515.08786 -3.5948429 -6.6538249 -1.5610969 -2.5696067 -515.08786 0 374800 -515.08786 -515.08786 0.918233 -0.36279999 2.268369 0.84912997 -515.08786 0 374900 -515.08786 -515.08786 0.0055477719 0.0074649595 0.012327284 -0.0031489278 -515.08786 0 375000 -515.08786 -515.08786 -0.0031659651 -0.0046896014 -0.0036265972 -0.0011816966 -515.08786 0 375100 -515.08786 -515.08786 -1.1038034e-05 -2.9188135e-05 -2.4460243e-05 2.0534275e-05 -515.08786 0 375200 -515.08786 -515.08786 -1.969044e-06 -3.6572366e-06 -1.476816e-07 -2.1022139e-06 -515.08786 0 375300 -515.08786 -515.08786 -3.5090953e-08 -3.4018585e-08 -2.4821665e-08 -4.643261e-08 -515.08786 0 375375 -515.08786 -515.08786 -1.1853811e-09 -5.5212777e-09 -1.4314339e-09 3.3965683e-09 -515.08786 0 Loop time of 1.611 on 1 procs for 887 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.085733415 -515.087861938 -515.087861938 Force two-norm initial, final = 0.678919 7.21808e-12 Force max component initial, final = 0.612709 4.37081e-12 Final line search alpha, max atom move = 1 4.37081e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4181 | 1.4181 | 1.4181 | 0.0 | 88.03 Neigh | 0.041914 | 0.041914 | 0.041914 | 0.0 | 2.60 Comm | 0.059692 | 0.059692 | 0.059692 | 0.0 | 3.71 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.06 Other | | 0.09013 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375375 -515.14644 -515.14644 -319.49606 217.27198 -163.89462 -1011.8655 -515.14644 0 375400 -515.14958 -515.14958 -197.09789 -76.153295 -258.03815 -257.10221 -515.14958 0 375500 -515.14987 -515.14987 18.014996 4.6641334 27.02006 22.360794 -515.14987 0 375600 -515.14987 -515.14987 -0.068372761 -0.43767807 -2.6434607 2.8760205 -515.14987 0 375700 -515.14987 -515.14987 1.429899 1.0756435 -1.8575108 5.0715643 -515.14987 0 375800 -515.14987 -515.14987 -0.050298322 0.11180679 -0.18689033 -0.075811432 -515.14987 0 375900 -515.14987 -515.14987 -0.0019306897 0.0027153749 0.014984347 -0.023491791 -515.14987 0 375987 -515.14987 -515.14987 -3.5508277e-06 -0.00012048524 -3.2141732e-05 0.00014197449 -515.14987 0 Loop time of 1.13064 on 1 procs for 612 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.146444634 -515.14986967 -515.14986967 Force two-norm initial, final = 0.866156 2.16779e-07 Force max component initial, final = 0.801099 1.12408e-07 Final line search alpha, max atom move = 1 1.12408e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89604 | 0.89604 | 0.89604 | 0.0 | 79.25 Neigh | 0.048157 | 0.048157 | 0.048157 | 0.0 | 4.26 Comm | 0.063654 | 0.063654 | 0.063654 | 0.0 | 5.63 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.05 Other | | 0.122 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375987 -515.22034 -515.22034 -396.61815 150.1329 -137.96569 -1202.0217 -515.22034 0 376000 -515.22431 -515.22431 -0.31571404 2.0721642 -54.914421 51.895115 -515.22431 0 376100 -515.22519 -515.22519 -12.611908 -10.174442 -12.719099 -14.942183 -515.22519 0 376200 -515.22519 -515.22519 0.014248011 -0.20585771 -0.43127941 0.67988115 -515.22519 0 376300 -515.22519 -515.22519 0.53357407 0.44362326 0.36787889 0.78922006 -515.22519 0 376400 -515.22519 -515.22519 -0.04888613 -0.36377067 -0.20392928 0.42104156 -515.22519 0 376500 -515.22519 -515.22519 -0.0013627385 -3.7650456e-05 -0.0069856801 0.002935115 -515.22519 0 376528 -515.22519 -515.22519 -0.001352782 -0.0016673156 -0.0010343227 -0.0013567076 -515.22519 0 Loop time of 0.96221 on 1 procs for 541 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.220341705 -515.225188892 -515.225188892 Force two-norm initial, final = 1.00708 2.01164e-06 Force max component initial, final = 0.951385 1.31905e-06 Final line search alpha, max atom move = 1 1.31905e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69541 | 0.69541 | 0.69541 | 0.0 | 72.27 Neigh | 0.1515 | 0.1515 | 0.1515 | 0.0 | 15.75 Comm | 0.037806 | 0.037806 | 0.037806 | 0.0 | 3.93 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.07 Other | | 0.07671 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376528 -515.30814 -515.30814 -443.52198 142.95756 -119.51161 -1354.0119 -515.30814 0 376600 -515.31389 -515.31389 23.237402 39.620498 36.912796 -6.8210876 -515.31389 0 376700 -515.31398 -515.31398 -2.36869 -5.5589774 0.23815127 -1.7852438 -515.31398 0 376800 -515.31398 -515.31398 -0.53616062 1.1931968 -0.76558425 -2.0360944 -515.31398 0 376900 -515.31398 -515.31398 -1.1456858 -0.83627382 -0.4684922 -2.1322914 -515.31398 0 377000 -515.31398 -515.31398 0.0034812637 0.0056249755 0.035782504 -0.030963689 -515.31398 0 377060 -515.31398 -515.31398 -0.0014255063 -0.0062852754 1.822049e-05 0.0019905359 -515.31398 0 Loop time of 1.1838 on 1 procs for 532 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.308143684 -515.313977952 -515.313977952 Force two-norm initial, final = 1.12661 1.17029e-05 Force max component initial, final = 1.07129 4.97041e-06 Final line search alpha, max atom move = 1 4.97041e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90167 | 0.90167 | 0.90167 | 0.0 | 76.17 Neigh | 0.1145 | 0.1145 | 0.1145 | 0.0 | 9.67 Comm | 0.022951 | 0.022951 | 0.022951 | 0.0 | 1.94 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.05 Other | | 0.1439 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377060 -515.40637 -515.40637 -436.99754 157.7921 -95.762618 -1373.0221 -515.40637 0 377100 -515.41204 -515.41204 3.244508 -65.753563 -86.70634 162.19343 -515.41204 0 377200 -515.41243 -515.41243 -3.495982 3.9152953 5.5638314 -19.967073 -515.41243 0 377300 -515.41245 -515.41245 -1.1203235 0.61013669 0.54976276 -4.5208699 -515.41245 0 377400 -515.41245 -515.41245 -0.331098 -0.36049237 -0.42152714 -0.2112745 -515.41245 0 377500 -515.41245 -515.41245 -0.3126727 0.084620858 -0.18648496 -0.83615399 -515.41245 0 377600 -515.41245 -515.41245 0.017667832 0.021021417 0.014380167 0.017601914 -515.41245 0 377700 -515.41245 -515.41245 -0.0050257216 -0.0037253233 -0.0049467159 -0.0064051255 -515.41245 0 377800 -515.41245 -515.41245 1.949355e-06 0.00020878437 -0.00021546626 1.2529955e-05 -515.41245 0 377900 -515.41245 -515.41245 1.5245473e-08 -2.973749e-08 5.6086172e-08 1.9387736e-08 -515.41245 0 378000 -515.41245 -515.41245 3.3504376e-08 3.6633018e-08 3.6518568e-08 2.736154e-08 -515.41245 0 378100 -515.41245 -515.41245 -2.3930484e-09 -4.1897691e-09 -6.0721335e-09 3.0827573e-09 -515.41245 0 378115 -515.41245 -515.41245 6.6505294e-09 9.8147666e-09 -7.9988341e-09 1.8135656e-08 -515.41245 0 Loop time of 2.3735 on 1 procs for 1055 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.406365804 -515.41244707 -515.41244707 Force two-norm initial, final = 1.14319 1.79142e-11 Force max component initial, final = 1.08591 1.43446e-11 Final line search alpha, max atom move = 1 1.43446e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.995 | 1.995 | 1.995 | 0.0 | 84.05 Neigh | 0.11423 | 0.11423 | 0.11423 | 0.0 | 4.81 Comm | 0.075846 | 0.075846 | 0.075846 | 0.0 | 3.20 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.05 Other | | 0.1869 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378115 -515.50902 -515.50902 -375.48364 184.28825 -49.164193 -1261.575 -515.50902 0 378200 -515.51425 -515.51425 -4.0886509 7.4120679 29.054297 -48.732317 -515.51425 0 378300 -515.51436 -515.51436 3.2694207 1.0325401 3.4357439 5.3399781 -515.51436 0 378400 -515.51436 -515.51436 0.046826109 0.18378626 0.032272236 -0.075580171 -515.51436 0 378500 -515.51436 -515.51436 -0.03343426 0.032030697 0.24960491 -0.38193839 -515.51436 0 378600 -515.51436 -515.51436 -0.001124361 0.00016194544 -0.0021487845 -0.0013862438 -515.51436 0 378700 -515.51436 -515.51436 -5.9281911e-05 -0.00044921672 -0.00021490266 0.00048627365 -515.51436 0 378800 -515.51436 -515.51436 -1.3255689e-07 3.3692403e-06 -2.1180974e-06 -1.6488136e-06 -515.51436 0 378900 -515.51436 -515.51436 -6.9853603e-08 -8.216884e-08 -2.6983679e-07 1.4244482e-07 -515.51436 0 378966 -515.51436 -515.51436 8.4568252e-09 -3.8643738e-09 1.0381045e-08 1.8853804e-08 -515.51436 0 Loop time of 2.0318 on 1 procs for 851 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.509016206 -515.514362478 -515.514362478 Force two-norm initial, final = 1.05636 1.78064e-11 Force max component initial, final = 0.99739 1.49074e-11 Final line search alpha, max atom move = 1 1.49074e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7122 | 1.7122 | 1.7122 | 0.0 | 84.27 Neigh | 0.11542 | 0.11542 | 0.11542 | 0.0 | 5.68 Comm | 0.044124 | 0.044124 | 0.044124 | 0.0 | 2.17 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.05 Other | | 0.1589 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378966 -515.60627 -515.60627 -272.52173 253.94063 0.77952493 -1072.2853 -515.60627 0 379000 -515.61004 -515.61004 -34.671166 -26.291766 -27.463091 -50.258642 -515.61004 0 379100 -515.61029 -515.61029 -10.176598 -5.2169916 -18.777215 -6.5355872 -515.61029 0 379200 -515.6103 -515.6103 0.42681499 0.19432421 1.9366825 -0.85056177 -515.6103 0 379300 -515.6103 -515.6103 -0.19100458 -0.4950274 -0.10038852 0.022402172 -515.6103 0 379400 -515.6103 -515.6103 -0.072747183 -0.073505291 -0.06834244 -0.076393819 -515.6103 0 379500 -515.6103 -515.6103 -7.1126594e-06 -5.0332855e-06 1.2496843e-05 -2.8801536e-05 -515.6103 0 379600 -515.6103 -515.6103 -2.4874047e-06 -1.4524817e-06 -3.5717834e-06 -2.437949e-06 -515.6103 0 379700 -515.6103 -515.6103 5.5650463e-09 -6.9271829e-09 -2.1089106e-08 4.4711428e-08 -515.6103 0 379800 -515.6103 -515.6103 -6.581234e-09 -2.8393923e-09 -3.7096908e-09 -1.3194619e-08 -515.6103 0 379840 -515.6103 -515.6103 5.0105225e-09 2.3859291e-09 6.8054175e-09 5.8402208e-09 -515.6103 0 Loop time of 1.80259 on 1 procs for 874 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.606273353 -515.610298284 -515.610298284 Force two-norm initial, final = 0.913128 7.88942e-12 Force max component initial, final = 0.847476 5.37756e-12 Final line search alpha, max atom move = 1 5.37756e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5219 | 1.5219 | 1.5219 | 0.0 | 84.43 Neigh | 0.040091 | 0.040091 | 0.040091 | 0.0 | 2.22 Comm | 0.048501 | 0.048501 | 0.048501 | 0.0 | 2.69 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.016609 | 0.016609 | 0.016609 | 0.0 | 0.92 Other | | 0.1752 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379840 -515.68635 -515.68635 -293.91336 82.142944 -51.782628 -912.1004 -515.68635 0 379900 -515.68899 -515.68899 -9.690673 -7.1380508 -2.6681182 -19.26585 -515.68899 0 380000 -515.68902 -515.68902 1.3922245 0.050902054 1.7610919 2.3646796 -515.68902 0 380100 -515.68902 -515.68902 0.48552749 1.8380788 -1.1393884 0.75789203 -515.68902 0 380200 -515.68902 -515.68902 -0.00084018031 -0.015021442 0.018885224 -0.0063843225 -515.68902 0 380233 -515.68902 -515.68902 -0.00023073592 -0.00082968983 -0.00024790281 0.00038538489 -515.68902 0 Loop time of 0.999219 on 1 procs for 393 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.686354201 -515.689023857 -515.689023857 Force two-norm initial, final = 0.757784 1.12869e-05 Force max component initial, final = 0.720709 2.26181e-06 Final line search alpha, max atom move = 1 2.26181e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87527 | 0.87527 | 0.87527 | 0.0 | 87.60 Neigh | 0.055881 | 0.055881 | 0.055881 | 0.0 | 5.59 Comm | 0.014632 | 0.014632 | 0.014632 | 0.0 | 1.46 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.05 Other | | 0.0529 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380233 -515.73928 -515.73928 -197.52931 14.32204 -10.373727 -596.53625 -515.73928 0 380300 -515.74036 -515.74036 6.9519223 -7.023978 16.83689 11.042855 -515.74036 0 380400 -515.74038 -515.74038 -2.5754169 -5.0937343 -5.0108142 2.378298 -515.74038 0 380500 -515.74038 -515.74038 2.6638798 3.948754 4.3366096 -0.29372423 -515.74038 0 380600 -515.74038 -515.74038 1.229771 0.1419558 1.4665667 2.0807906 -515.74038 0 380700 -515.74038 -515.74038 0.075562613 -0.38155561 0.16978316 0.43846029 -515.74038 0 380800 -515.74038 -515.74038 0.010560069 0.055345656 -0.079390757 0.055725307 -515.74038 0 380845 -515.74038 -515.74038 -0.022635451 -0.025706216 -0.013575114 -0.028625022 -515.74038 0 Loop time of 1.22788 on 1 procs for 612 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.739284571 -515.740382924 -515.740382924 Force two-norm initial, final = 0.491569 5.20204e-05 Force max component initial, final = 0.47126 2.2615e-05 Final line search alpha, max atom move = 1 2.2615e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0343 | 1.0343 | 1.0343 | 0.0 | 84.23 Neigh | 0.096336 | 0.096336 | 0.096336 | 0.0 | 7.85 Comm | 0.034393 | 0.034393 | 0.034393 | 0.0 | 2.80 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.05 Other | | 0.06203 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 61 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380845 -515.75885 -515.75885 4.8982755 51.257106 75.274778 -111.83706 -515.75885 0 380900 -515.75894 -515.75894 4.6154962 8.5095704 0.08576182 5.2511565 -515.75894 0 381000 -515.75895 -515.75895 -0.41844183 2.1656197 -4.8159046 1.3949594 -515.75895 0 381100 -515.75895 -515.75895 0.32395918 1.8018718 -2.3145514 1.4845571 -515.75895 0 381200 -515.75895 -515.75895 -1.208383 -2.5188545 -0.43871868 -0.66757594 -515.75895 0 381300 -515.75895 -515.75895 -0.011571067 -0.076676164 0.039407935 0.0025550266 -515.75895 0 381400 -515.75895 -515.75895 0.050338578 -0.0066579837 0.15418397 0.0034897519 -515.75895 0 381500 -515.75895 -515.75895 7.7940353e-05 0.0030349924 -0.040900454 0.038099283 -515.75895 0 381597 -515.75895 -515.75895 -0.0021905942 -0.0027954171 -0.0030793026 -0.00069706298 -515.75895 0 Loop time of 1.13465 on 1 procs for 752 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.75884738 -515.758952611 -515.758952611 Force two-norm initial, final = 0.121751 3.69363e-06 Force max component initial, final = 0.0883382 2.43223e-06 Final line search alpha, max atom move = 1 2.43223e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97782 | 0.97782 | 0.97782 | 0.0 | 86.18 Neigh | 0.0189 | 0.0189 | 0.0189 | 0.0 | 1.67 Comm | 0.037718 | 0.037718 | 0.037718 | 0.0 | 3.32 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.10 Other | | 0.09888 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381597 -515.74426 -515.74426 102.6885 -84.313692 156.63094 235.74826 -515.74426 0 381600 -515.7443 -515.7443 149.48127 78.669942 68.129377 301.6445 -515.7443 0 381700 -515.74453 -515.74453 2.2532067 1.2135208 1.9449535 3.6011459 -515.74453 0 381800 -515.74453 -515.74453 -0.037022821 0.2399114 -0.47935127 0.12837141 -515.74453 0 381900 -515.74453 -515.74453 0.046679369 -0.019447425 0.090594041 0.06889149 -515.74453 0 381956 -515.74453 -515.74453 0.07921448 0.071741258 0.03596596 0.12993622 -515.74453 0 Loop time of 0.523541 on 1 procs for 359 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.744264091 -515.744530701 -515.744530701 Force two-norm initial, final = 0.245715 0.000125336 Force max component initial, final = 0.186213 0.000102633 Final line search alpha, max atom move = 1 0.000102633 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41585 | 0.41585 | 0.41585 | 0.0 | 79.43 Neigh | 0.057713 | 0.057713 | 0.057713 | 0.0 | 11.02 Comm | 0.01333 | 0.01333 | 0.01333 | 0.0 | 2.55 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.07 Other | | 0.03619 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381956 -515.69978 -515.69978 171.64712 -187.58954 184.30471 518.2262 -515.69978 0 382000 -515.7009 -515.7009 4.5416198 3.9599827 2.566533 7.0983436 -515.7009 0 382100 -515.70093 -515.70093 -2.2098145 -0.097535546 -5.6126598 -0.91924821 -515.70093 0 382200 -515.70093 -515.70093 -1.5593957 -0.69270966 -1.244925 -2.7405524 -515.70093 0 382300 -515.70093 -515.70093 -0.12475024 -0.087612462 -0.24191268 -0.044725585 -515.70093 0 382400 -515.70093 -515.70093 6.3402381e-05 0.00074499137 0.0020322116 -0.0025869958 -515.70093 0 382440 -515.70093 -515.70093 0.00016786916 -1.1030895e-05 -0.00037572444 0.00089036283 -515.70093 0 Loop time of 0.727824 on 1 procs for 484 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699784151 -515.700934052 -515.700934052 Force two-norm initial, final = 0.486351 7.6863e-07 Force max component initial, final = 0.409363 7.03295e-07 Final line search alpha, max atom move = 1 7.03295e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60001 | 0.60001 | 0.60001 | 0.0 | 82.44 Neigh | 0.022694 | 0.022694 | 0.022694 | 0.0 | 3.12 Comm | 0.041442 | 0.041442 | 0.041442 | 0.0 | 5.69 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.07 Other | | 0.06304 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382440 -515.6344 -515.6344 109.20796 -490.42294 127.67952 690.36731 -515.6344 0 382500 -515.63641 -515.63641 -32.277393 4.7083508 -14.430042 -87.110488 -515.63641 0 382600 -515.63643 -515.63643 -1.38405 -5.6508808 -0.73202764 2.2307584 -515.63643 0 382700 -515.63643 -515.63643 -4.1143365 -1.768079 -1.5043424 -9.0705882 -515.63643 0 382800 -515.63643 -515.63643 2.1570345 3.6235012 1.7577685 1.0898338 -515.63643 0 382900 -515.63643 -515.63643 -0.012373098 -0.16311459 0.13503822 -0.0090429256 -515.63643 0 383000 -515.63643 -515.63643 0.00072631296 0.0005903744 0.00090722552 0.00068133895 -515.63643 0 383019 -515.63643 -515.63643 -0.00032775917 -0.0020284735 0.0013083545 -0.00026315855 -515.63643 0 Loop time of 0.931793 on 1 procs for 579 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.63440498 -515.636430947 -515.636430947 Force two-norm initial, final = 0.709471 1.94095e-06 Force max component initial, final = 0.54541 1.6031e-06 Final line search alpha, max atom move = 1 1.6031e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78172 | 0.78172 | 0.78172 | 0.0 | 83.89 Neigh | 0.028021 | 0.028021 | 0.028021 | 0.0 | 3.01 Comm | 0.019872 | 0.019872 | 0.019872 | 0.0 | 2.13 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.06 Other | | 0.1015 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383019 -515.57317 -515.57317 143.55225 -18.294701 -207.16776 656.11921 -515.57317 0 383100 -515.57463 -515.57463 3.5892669 4.1773803 0.81113176 5.7792887 -515.57463 0 383200 -515.57464 -515.57464 0.23983621 0.25448998 0.20103651 0.26398215 -515.57464 0 383300 -515.57464 -515.57464 -6.8964203e-05 -0.0019684975 -0.0014084207 0.0031700256 -515.57464 0 383400 -515.57464 -515.57464 -8.891459e-08 -8.4835632e-06 -8.6736694e-06 1.6890489e-05 -515.57464 0 383500 -515.57464 -515.57464 -3.3835856e-08 -6.6470908e-08 -2.2161975e-08 -1.2874685e-08 -515.57464 0 383600 -515.57464 -515.57464 -7.6194791e-09 -2.6893241e-09 -2.003799e-08 -1.3112324e-10 -515.57464 0 383612 -515.57464 -515.57464 2.3573893e-09 1.7872804e-09 2.950098e-09 2.3347894e-09 -515.57464 0 Loop time of 0.909086 on 1 procs for 593 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.573172403 -515.574638839 -515.574638839 Force two-norm initial, final = 0.571897 3.56852e-12 Force max component initial, final = 0.518405 2.33137e-12 Final line search alpha, max atom move = 1 2.33137e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79748 | 0.79748 | 0.79748 | 0.0 | 87.72 Neigh | 0.0233 | 0.0233 | 0.0233 | 0.0 | 2.56 Comm | 0.020658 | 0.020658 | 0.020658 | 0.0 | 2.27 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.07 Other | | 0.06692 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383612 -515.49002 -515.49002 200.54825 -475.08675 115.34274 961.38876 -515.49002 0 383700 -515.49342 -515.49342 14.477917 3.1648262 25.719519 14.549405 -515.49342 0 383800 -515.49345 -515.49345 0.62374247 1.0459974 1.3668297 -0.54159964 -515.49345 0 383900 -515.49345 -515.49345 0.54863336 0.428018 1.127508 0.090374078 -515.49345 0 384000 -515.49345 -515.49345 0.041395549 0.032062185 0.062486473 0.029637989 -515.49345 0 384100 -515.49345 -515.49345 0.065412194 0.095195074 0.035176362 0.065865147 -515.49345 0 384200 -515.49345 -515.49345 0.00026618305 0.00021773092 0.00036203653 0.00021878172 -515.49345 0 384300 -515.49345 -515.49345 0.00017309561 6.1179039e-05 0.00023702146 0.00022108632 -515.49345 0 384400 -515.49345 -515.49345 3.9328032e-07 -4.8685764e-07 1.0895046e-06 5.7719401e-07 -515.49345 0 384488 -515.49345 -515.49345 -5.7785561e-10 1.2896993e-09 -2.716062e-10 -2.7516599e-09 -515.49345 0 Loop time of 1.52594 on 1 procs for 876 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.490019413 -515.493448499 -515.493448499 Force two-norm initial, final = 0.896303 5.37129e-12 Force max component initial, final = 0.759692 2.17405e-12 Final line search alpha, max atom move = 1 2.17405e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2726 | 1.2726 | 1.2726 | 0.0 | 83.40 Neigh | 0.063696 | 0.063696 | 0.063696 | 0.0 | 4.17 Comm | 0.070781 | 0.070781 | 0.070781 | 0.0 | 4.64 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.06 Other | | 0.1178 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384488 -515.40791 -515.40791 279.66088 -347.59827 146.16618 1040.4147 -515.40791 0 384500 -515.41099 -515.41099 -20.760397 -57.576697 -40.41552 35.711027 -515.41099 0 384600 -515.4116 -515.4116 1.0707804 -9.934296 5.057809 8.0888282 -515.4116 0 384700 -515.41161 -515.41161 3.7932131 5.384087 4.9421007 1.0534515 -515.41161 0 384800 -515.41161 -515.41161 0.088408368 0.16626187 0.020997406 0.077965829 -515.41161 0 384900 -515.41161 -515.41161 -0.001021969 -0.0010576853 -0.0010984971 -0.00090972469 -515.41161 0 385000 -515.41161 -515.41161 -1.7957348e-05 -1.8070092e-05 -1.6256619e-05 -1.9545334e-05 -515.41161 0 385100 -515.41161 -515.41161 4.4227062e-08 -6.2902682e-08 7.5215291e-10 1.9483171e-07 -515.41161 0 385200 -515.41161 -515.41161 -2.7519967e-09 -8.2652818e-09 2.3845766e-09 -2.3752849e-09 -515.41161 0 385217 -515.41161 -515.41161 -5.1012949e-09 -6.0731981e-09 -6.0215419e-09 -3.2091449e-09 -515.41161 0 Loop time of 1.13511 on 1 procs for 729 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.40790524 -515.411608167 -515.411608167 Force two-norm initial, final = 0.92029 7.64557e-12 Force max component initial, final = 0.822283 4.80183e-12 Final line search alpha, max atom move = 1 4.80183e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94089 | 0.94089 | 0.94089 | 0.0 | 82.89 Neigh | 0.044321 | 0.044321 | 0.044321 | 0.0 | 3.90 Comm | 0.02626 | 0.02626 | 0.02626 | 0.0 | 2.31 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.07 Other | | 0.1227 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385217 -515.33231 -515.33231 291.51283 -310.93758 164.73088 1020.7452 -515.33231 0 385300 -515.33565 -515.33565 -1.9329234 -4.6050218 7.3191697 -8.5129181 -515.33565 0 385400 -515.33567 -515.33567 1.4135488 0.85326442 1.2077462 2.1796357 -515.33567 0 385500 -515.33567 -515.33567 0.25966714 -0.21272914 -0.080637464 1.072368 -515.33567 0 385600 -515.33567 -515.33567 -0.0010673614 -0.010692192 0.009478225 -0.0019881172 -515.33567 0 385617 -515.33567 -515.33567 -0.0087782709 -0.0065121872 -0.011115722 -0.0087069039 -515.33567 0 Loop time of 0.554685 on 1 procs for 400 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.332306703 -515.335670031 -515.335670031 Force two-norm initial, final = 0.895102 1.33804e-05 Force max component initial, final = 0.806922 8.78871e-06 Final line search alpha, max atom move = 1 8.78871e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44943 | 0.44943 | 0.44943 | 0.0 | 81.02 Neigh | 0.046607 | 0.046607 | 0.046607 | 0.0 | 8.40 Comm | 0.016557 | 0.016557 | 0.016557 | 0.0 | 2.98 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.07 Other | | 0.04158 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385617 -515.2659 -515.2659 255.13521 -341.02453 177.35967 929.07048 -515.2659 0 385700 -515.26853 -515.26853 -14.620838 -16.65047 -26.576714 -0.63532832 -515.26853 0 385800 -515.26854 -515.26854 0.76759083 -0.83284062 0.93335176 2.2022613 -515.26854 0 385900 -515.26854 -515.26854 0.39218374 0.30565686 0.67377152 0.19712283 -515.26854 0 386000 -515.26854 -515.26854 0.16259316 0.2926565 0.1825946 0.01252837 -515.26854 0 386100 -515.26854 -515.26854 -0.0058784043 -0.0077797395 -0.0060572634 -0.0037982099 -515.26854 0 386200 -515.26854 -515.26854 0.00034864542 0.00055158508 0.00053331081 -3.8959612e-05 -515.26854 0 386300 -515.26854 -515.26854 -0.00013159793 -0.00014840892 -0.00021865907 -2.7725805e-05 -515.26854 0 386400 -515.26854 -515.26854 -1.7146284e-08 2.9606939e-08 3.3255547e-10 -8.1378348e-08 -515.26854 0 386500 -515.26854 -515.26854 -1.1552543e-09 -4.0376748e-09 6.695504e-10 -9.7638517e-11 -515.26854 0 386507 -515.26854 -515.26854 3.0999433e-10 -8.3293021e-09 1.0166034e-08 -9.0674905e-10 -515.26854 0 Loop time of 1.19695 on 1 procs for 890 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.265895974 -515.268541886 -515.268541886 Force two-norm initial, final = 0.828909 1.05884e-11 Force max component initial, final = 0.734626 8.03952e-12 Final line search alpha, max atom move = 1 8.03952e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0244 | 1.0244 | 1.0244 | 0.0 | 85.59 Neigh | 0.030733 | 0.030733 | 0.030733 | 0.0 | 2.57 Comm | 0.047472 | 0.047472 | 0.047472 | 0.0 | 3.97 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.08 Other | | 0.09319 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386507 -515.21121 -515.21121 273.25891 -202.73822 204.08808 818.42687 -515.21121 0 386600 -515.21312 -515.21312 3.7814703 0.59875497 4.4475202 6.2981358 -515.21312 0 386700 -515.21313 -515.21313 -3.3289263 -0.54278773 -3.6663358 -5.7776554 -515.21313 0 386800 -515.21313 -515.21313 -0.06832477 -0.0018528388 -0.092273154 -0.11084832 -515.21313 0 386900 -515.21313 -515.21313 -0.090443109 -0.089463476 -0.10178405 -0.080081802 -515.21313 0 387000 -515.21313 -515.21313 -6.8630089e-05 -6.8438269e-05 -7.038876e-05 -6.706324e-05 -515.21313 0 387100 -515.21313 -515.21313 -6.8301051e-08 -2.1229095e-06 1.7863431e-06 1.3166323e-07 -515.21313 0 387114 -515.21313 -515.21313 4.4047284e-08 9.3745419e-08 -1.3048495e-07 1.6888138e-07 -515.21313 0 Loop time of 0.785494 on 1 procs for 607 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.211208268 -515.213128372 -515.213128372 Force two-norm initial, final = 0.713347 3.13455e-10 Force max component initial, final = 0.647278 1.3356e-10 Final line search alpha, max atom move = 1 1.3356e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66851 | 0.66851 | 0.66851 | 0.0 | 85.11 Neigh | 0.036247 | 0.036247 | 0.036247 | 0.0 | 4.61 Comm | 0.021387 | 0.021387 | 0.021387 | 0.0 | 2.72 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.07 Other | | 0.05864 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387114 -515.17049 -515.17049 269.01108 -76.927059 207.96139 675.99892 -515.17049 0 387200 -515.17168 -515.17168 -1.0027967 3.4789876 -2.7874104 -3.6999672 -515.17168 0 387300 -515.17168 -515.17168 -1.2951544 -0.30958923 -1.2798495 -2.2960245 -515.17168 0 387400 -515.17168 -515.17168 -0.1752201 0.17913323 -0.15299152 -0.55180202 -515.17168 0 387500 -515.17168 -515.17168 -0.55442073 -0.55130333 -0.63175871 -0.48020013 -515.17168 0 387600 -515.17168 -515.17168 0.0032260248 0.0028696195 0.0040152685 0.0027931864 -515.17168 0 387663 -515.17168 -515.17168 -0.00026076902 -0.00037537907 -0.00030412565 -0.00010280233 -515.17168 0 Loop time of 1.01463 on 1 procs for 549 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.170487241 -515.1716837 -515.1716837 Force two-norm initial, final = 0.582007 6.01982e-07 Force max component initial, final = 0.534753 2.97025e-07 Final line search alpha, max atom move = 1 2.97025e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88169 | 0.88169 | 0.88169 | 0.0 | 86.90 Neigh | 0.021451 | 0.021451 | 0.021451 | 0.0 | 2.11 Comm | 0.019812 | 0.019812 | 0.019812 | 0.0 | 1.95 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.06 Other | | 0.09092 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387663 -515.14506 -515.14506 208.19054 8.6710622 114.36682 501.53373 -515.14506 0 387700 -515.14557 -515.14557 49.382208 1.0486085 79.390375 67.707641 -515.14557 0 387800 -515.14562 -515.14562 -0.55677372 2.6354203 -3.5564884 -0.74925303 -515.14562 0 387900 -515.14562 -515.14562 -0.0022937604 -0.004055843 0.0021995787 -0.0050250168 -515.14562 0 388000 -515.14562 -515.14562 -1.0936774e-05 6.7922662e-05 -3.7781126e-05 -6.2951857e-05 -515.14562 0 388100 -515.14562 -515.14562 2.7270703e-08 4.1160732e-08 8.7490265e-08 -4.6838889e-08 -515.14562 0 388200 -515.14562 -515.14562 -1.9594987e-08 -3.4184694e-08 -3.2048168e-08 7.4479e-09 -515.14562 0 388300 -515.14562 -515.14562 -2.5633437e-08 -2.4784367e-08 -1.2926414e-08 -3.9189529e-08 -515.14562 0 388400 -515.14562 -515.14562 2.0185061e-08 2.9164606e-08 9.6826355e-09 2.1707942e-08 -515.14562 0 388470 -515.14562 -515.14562 -4.5942653e-09 -8.3547169e-09 -6.4585334e-09 1.0304544e-09 -515.14562 0 Loop time of 1.4022 on 1 procs for 807 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.145063255 -515.145620651 -515.145620651 Force two-norm initial, final = 0.417831 8.75908e-12 Force max component initial, final = 0.396825 6.6116e-12 Final line search alpha, max atom move = 1 6.6116e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2567 | 1.2567 | 1.2567 | 0.0 | 89.62 Neigh | 0.024277 | 0.024277 | 0.024277 | 0.0 | 1.73 Comm | 0.02766 | 0.02766 | 0.02766 | 0.0 | 1.97 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.06 Other | | 0.09252 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388470 -515.13457 -515.13457 151.21948 71.020436 55.944633 326.69337 -515.13457 0 388500 -515.13471 -515.13471 16.824816 41.739316 -14.435352 23.170485 -515.13471 0 388600 -515.13473 -515.13473 0.29223779 -0.019725032 0.35971276 0.53672564 -515.13473 0 388700 -515.13473 -515.13473 -0.12106136 -0.0459729 -0.48877217 0.17156099 -515.13473 0 388800 -515.13473 -515.13473 1.7197994e-05 0.00031187583 0.0010400052 -0.001300287 -515.13473 0 388900 -515.13473 -515.13473 -1.785051e-05 4.0345914e-05 -0.00010860068 1.4703236e-05 -515.13473 0 389000 -515.13473 -515.13473 -1.087997e-09 2.3878107e-08 -4.4981744e-09 -2.2643924e-08 -515.13473 0 389023 -515.13473 -515.13473 1.2304276e-08 1.0804923e-08 8.0481456e-09 1.805976e-08 -515.13473 0 Loop time of 0.738414 on 1 procs for 553 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.134568399 -515.134732736 -515.134732736 Force two-norm initial, final = 0.271386 2.38483e-11 Force max component initial, final = 0.258528 1.42917e-11 Final line search alpha, max atom move = 1 1.42917e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61796 | 0.61796 | 0.61796 | 0.0 | 83.69 Neigh | 0.026322 | 0.026322 | 0.026322 | 0.0 | 3.56 Comm | 0.019242 | 0.019242 | 0.019242 | 0.0 | 2.61 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.08 Other | | 0.07419 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389023 -515.1385 -515.1385 102.23438 161.03448 45.371842 100.29683 -515.1385 0 389100 -515.13854 -515.13854 7.6147757 4.7055508 4.872276 13.2665 -515.13854 0 389200 -515.13854 -515.13854 -0.39357374 -1.1282768 0.82951972 -0.88196412 -515.13854 0 389300 -515.13855 -515.13855 -1.3301077 -0.77643636 -2.0677818 -1.146105 -515.13855 0 389400 -515.13855 -515.13855 -0.15389559 -0.18303732 0.16939709 -0.44804653 -515.13855 0 389500 -515.13855 -515.13855 -0.0015082657 -0.0039465154 0.00077358423 -0.0013518658 -515.13855 0 389600 -515.13855 -515.13855 -0.00059736741 -0.00010301184 0.00074449847 -0.0024335889 -515.13855 0 389700 -515.13855 -515.13855 -7.0445559e-06 -2.107951e-05 -8.8074335e-06 8.7532762e-06 -515.13855 0 389800 -515.13855 -515.13855 -1.0777599e-08 6.356865e-08 -8.5086331e-08 -1.0815117e-08 -515.13855 0 389900 -515.13855 -515.13855 8.1394442e-09 8.3165779e-09 8.1364424e-09 7.9653124e-09 -515.13855 0 390000 -515.13855 -515.13855 -1.3707478e-08 -7.6178918e-09 -1.6902162e-08 -1.6602381e-08 -515.13855 0 390036 -515.13855 -515.13855 -6.4040389e-09 -8.2810716e-09 -9.539741e-09 -1.391304e-09 -515.13855 0 Loop time of 1.35868 on 1 procs for 1013 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.138502749 -515.138545159 -515.138545159 Force two-norm initial, final = 0.156657 1.03074e-11 Force max component initial, final = 0.127448 7.55058e-12 Final line search alpha, max atom move = 1 7.55058e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2069 | 1.2069 | 1.2069 | 0.0 | 88.83 Neigh | 0.004369 | 0.004369 | 0.004369 | 0.0 | 0.32 Comm | 0.033026 | 0.033026 | 0.033026 | 0.0 | 2.43 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.07 Other | | 0.1131 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390036 -515.1558 -515.1558 19.35193 168.73325 -38.380391 -72.297064 -515.1558 0 390100 -515.15599 -515.15599 -2.3831699 -8.5215794 2.6243133 -1.2522436 -515.15599 0 390200 -515.15599 -515.15599 -0.51208982 -1.5685907 0.49292322 -0.46060194 -515.15599 0 390300 -515.15599 -515.15599 -0.076321826 0.036169449 -0.67851582 0.41338089 -515.15599 0 390400 -515.15599 -515.15599 -0.0017842561 -0.0031004463 -0.00024618625 -0.0020061358 -515.15599 0 390500 -515.15599 -515.15599 -3.792384e-06 -1.3607731e-06 -4.6209114e-06 -5.3954673e-06 -515.15599 0 390600 -515.15599 -515.15599 1.7796441e-08 2.9210213e-08 1.165271e-08 1.25264e-08 -515.15599 0 390700 -515.15599 -515.15599 8.3515921e-09 3.354146e-08 5.0809576e-09 -1.3567641e-08 -515.15599 0 390787 -515.15599 -515.15599 -4.4930438e-09 2.7519622e-09 -4.9735962e-09 -1.1257497e-08 -515.15599 0 Loop time of 1.1222 on 1 procs for 751 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.155798177 -515.155993479 -515.155993479 Force two-norm initial, final = 0.165407 1.18902e-11 Force max component initial, final = 0.133549 8.91023e-12 Final line search alpha, max atom move = 1 8.91023e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98624 | 0.98624 | 0.98624 | 0.0 | 87.88 Neigh | 0.0070176 | 0.0070176 | 0.0070176 | 0.0 | 0.63 Comm | 0.024393 | 0.024393 | 0.024393 | 0.0 | 2.17 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.07 Other | | 0.1036 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390787 -515.18538 -515.18538 -123.33812 172.82481 -162.14208 -380.69707 -515.18538 0 390800 -515.18604 -515.18604 -24.302097 -15.155072 28.961388 -86.712607 -515.18604 0 390900 -515.18612 -515.18612 -3.9786938 -2.7569247 -8.1957137 -0.98344296 -515.18612 0 391000 -515.18612 -515.18612 -0.00068083493 -0.0015935583 -0.0017069348 0.0012579884 -515.18612 0 391100 -515.18612 -515.18612 -4.9069956e-05 -6.130469e-05 -3.5154298e-05 -5.0750882e-05 -515.18612 0 391200 -515.18612 -515.18612 -1.0577714e-07 8.1863998e-08 6.3381108e-08 -4.6257652e-07 -515.18612 0 391300 -515.18612 -515.18612 3.4895855e-09 1.209495e-09 -1.6337382e-10 9.4226354e-09 -515.18612 0 391391 -515.18612 -515.18612 -2.6379937e-11 1.3977918e-09 -2.7117179e-09 1.2347862e-09 -515.18612 0 Loop time of 1.27798 on 1 procs for 604 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.185381281 -515.186116484 -515.186116484 Force two-norm initial, final = 0.377194 3.12082e-12 Force max component initial, final = 0.301312 2.14618e-12 Final line search alpha, max atom move = 1 2.14618e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1197 | 1.1197 | 1.1197 | 0.0 | 87.61 Neigh | 0.033833 | 0.033833 | 0.033833 | 0.0 | 2.65 Comm | 0.030756 | 0.030756 | 0.030756 | 0.0 | 2.41 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.06 Other | | 0.09283 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391391 -515.22745 -515.22745 -163.49185 197.74788 -137.60606 -550.61737 -515.22745 0 391400 -515.22855 -515.22855 -168.23533 -463.92003 81.619685 -122.40563 -515.22855 0 391500 -515.2289 -515.2289 3.1595762 10.168513 1.3620834 -2.0518678 -515.2289 0 391600 -515.2289 -515.2289 -1.1309095 0.13860707 -3.2219041 -0.30943138 -515.2289 0 391700 -515.2289 -515.2289 -0.19961522 -0.086157021 -0.64202028 0.12933163 -515.2289 0 391800 -515.2289 -515.2289 0.045274173 0.031878633 -0.00060900241 0.10455289 -515.2289 0 391900 -515.2289 -515.2289 0.027235613 0.058208695 0.016668853 0.0068292917 -515.2289 0 392000 -515.2289 -515.2289 -0.0019203534 0.0064322177 -0.0045325287 -0.0076607492 -515.2289 0 392100 -515.2289 -515.2289 -0.00058901627 -0.0032414474 0.0019020435 -0.00042764489 -515.2289 0 392200 -515.2289 -515.2289 -1.9024802e-05 -5.8474197e-05 -6.4470159e-05 6.586995e-05 -515.2289 0 392287 -515.2289 -515.2289 1.0500666e-07 9.0023577e-08 1.3928456e-07 8.571183e-08 -515.2289 0 Loop time of 1.73264 on 1 procs for 896 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.227448571 -515.228903715 -515.228903715 Force two-norm initial, final = 0.505179 1.56701e-10 Force max component initial, final = 0.435753 1.10216e-10 Final line search alpha, max atom move = 1 1.10216e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5365 | 1.5365 | 1.5365 | 0.0 | 88.68 Neigh | 0.030249 | 0.030249 | 0.030249 | 0.0 | 1.75 Comm | 0.03178 | 0.03178 | 0.03178 | 0.0 | 1.83 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.06 Other | | 0.1329 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392287 -515.28212 -515.28212 -212.37707 249.73242 -116.56849 -770.29513 -515.28212 0 392300 -515.28407 -515.28407 -66.576954 -126.37368 -5.0652098 -68.291973 -515.28407 0 392400 -515.28448 -515.28448 -55.71816 -23.472373 -89.238797 -54.443311 -515.28448 0 392500 -515.28449 -515.28449 0.0049022201 -0.099612506 -0.22062267 0.33494184 -515.28449 0 392600 -515.28449 -515.28449 0.050628877 0.029340675 0.023399331 0.099146626 -515.28449 0 392700 -515.28449 -515.28449 -0.0013436212 -7.1983721e-05 -0.00015865207 -0.0038002278 -515.28449 0 392752 -515.28449 -515.28449 3.3338038e-05 -0.0013418002 0.00021456566 0.0012272486 -515.28449 0 Loop time of 1.10377 on 1 procs for 465 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.282115756 -515.284490702 -515.284490702 Force two-norm initial, final = 0.680195 1.48175e-06 Force max component initial, final = 0.609503 1.06135e-06 Final line search alpha, max atom move = 1 1.06135e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84838 | 0.84838 | 0.84838 | 0.0 | 76.86 Neigh | 0.10112 | 0.10112 | 0.10112 | 0.0 | 9.16 Comm | 0.034596 | 0.034596 | 0.034596 | 0.0 | 3.13 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.05 Other | | 0.1191 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392752 -515.34764 -515.34764 -243.12387 266.02271 -98.538937 -896.85539 -515.34764 0 392800 -515.35061 -515.35061 -5.4383283 -79.171955 -24.819224 87.676194 -515.35061 0 392900 -515.35078 -515.35078 1.43356 4.2164184 -1.0652903 1.1495518 -515.35078 0 393000 -515.35078 -515.35078 0.94099844 4.7716292 0.95430423 -2.9029381 -515.35078 0 393100 -515.35078 -515.35078 2.0776034 1.9174678 2.7393884 1.5759541 -515.35078 0 393200 -515.35078 -515.35078 0.015306481 -0.011981511 0.086936708 -0.029035754 -515.35078 0 393300 -515.35078 -515.35078 -0.0072058143 0.0029362904 0.0036564805 -0.028210214 -515.35078 0 393400 -515.35078 -515.35078 0.0043263877 0.0081139418 -0.015032039 0.01989726 -515.35078 0 393500 -515.35078 -515.35078 1.904078e-05 -0.00029573877 1.6797528e-05 0.00033606358 -515.35078 0 393586 -515.35078 -515.35078 2.1599282e-09 -1.3936964e-08 9.6063923e-09 1.0810356e-08 -515.35078 0 Loop time of 1.16097 on 1 procs for 834 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.347644554 -515.350778623 -515.350778623 Force two-norm initial, final = 0.780903 2.0672e-11 Force max component initial, final = 0.709487 1.1021e-11 Final line search alpha, max atom move = 1 1.1021e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9584 | 0.9584 | 0.9584 | 0.0 | 82.55 Neigh | 0.061269 | 0.061269 | 0.061269 | 0.0 | 5.28 Comm | 0.050291 | 0.050291 | 0.050291 | 0.0 | 4.33 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.08 Other | | 0.08994 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393586 -515.42162 -515.42162 -255.50865 244.88222 -87.719342 -923.68882 -515.42162 0 393600 -515.42453 -515.42453 -4.6157029 -38.112214 -66.731889 90.996994 -515.42453 0 393700 -515.42519 -515.42519 -40.440917 -54.576914 -17.531283 -49.214554 -515.42519 0 393800 -515.42522 -515.42522 -1.9628674 -0.62740047 -3.3785996 -1.882602 -515.42522 0 393900 -515.42522 -515.42522 -0.45894857 -0.62840129 -0.29887422 -0.44957019 -515.42522 0 394000 -515.42522 -515.42522 2.5195455 1.7137546 3.628733 2.2161488 -515.42522 0 394100 -515.42522 -515.42522 0.31056559 -0.091067376 0.63834949 0.38441465 -515.42522 0 394200 -515.42522 -515.42522 0.025555187 0.45509308 -0.13831135 -0.24011616 -515.42522 0 394300 -515.42522 -515.42522 0.020991574 0.017548832 0.64188946 -0.59646357 -515.42522 0 394400 -515.42522 -515.42522 -8.0222956e-05 4.1233767e-05 -0.0015527329 0.0012708303 -515.42522 0 394500 -515.42522 -515.42522 2.5468545e-05 1.9608963e-05 1.7368094e-05 3.9428579e-05 -515.42522 0 394600 -515.42522 -515.42522 -3.3948509e-07 1.7671395e-07 -3.9486695e-07 -8.0030226e-07 -515.42522 0 394694 -515.42522 -515.42522 2.5420839e-08 1.0164193e-08 1.8941963e-08 4.7156361e-08 -515.42522 0 Loop time of 1.85069 on 1 procs for 1108 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.421620415 -515.425220642 -515.425220642 Force two-norm initial, final = 0.800116 4.37495e-11 Force max component initial, final = 0.730525 3.72985e-11 Final line search alpha, max atom move = 1 3.72985e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5986 | 1.5986 | 1.5986 | 0.0 | 86.38 Neigh | 0.03158 | 0.03158 | 0.03158 | 0.0 | 1.71 Comm | 0.066634 | 0.066634 | 0.066634 | 0.0 | 3.60 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.06 Other | | 0.1525 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394694 -515.50002 -515.50002 -251.599 306.12666 -117.62555 -943.2981 -515.50002 0 394700 -515.50248 -515.50248 -60.464837 13.027933 -225.8016 31.379156 -515.50248 0 394800 -515.50376 -515.50376 -6.4583339 -31.775523 31.80106 -19.400539 -515.50376 0 394900 -515.50378 -515.50378 0.70481251 0.76677875 0.70738888 0.6402699 -515.50378 0 395000 -515.50378 -515.50378 0.70200362 0.80996904 0.56503986 0.73100195 -515.50378 0 395100 -515.50378 -515.50378 -0.015364968 -0.11168161 0.030857744 0.034728959 -515.50378 0 395200 -515.50378 -515.50378 -2.1076898e-05 -0.00014313887 -6.5219292e-05 0.00014512747 -515.50378 0 395300 -515.50378 -515.50378 -6.9048147e-06 -3.2683658e-06 -9.1598273e-06 -8.2862509e-06 -515.50378 0 395400 -515.50378 -515.50378 -3.1518151e-08 -5.5772007e-08 -2.2643755e-08 -1.6138689e-08 -515.50378 0 395462 -515.50378 -515.50378 2.1809403e-09 5.7523192e-09 -6.5707419e-09 7.3612437e-09 -515.50378 0 Loop time of 1.2228 on 1 procs for 768 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.500019815 -515.503776478 -515.503776478 Force two-norm initial, final = 0.828971 1.04041e-11 Force max component initial, final = 0.745821 5.82082e-12 Final line search alpha, max atom move = 1 5.82082e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0195 | 1.0195 | 1.0195 | 0.0 | 83.37 Neigh | 0.081902 | 0.081902 | 0.081902 | 0.0 | 6.70 Comm | 0.028398 | 0.028398 | 0.028398 | 0.0 | 2.32 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.07 Other | | 0.09195 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395462 -515.57725 -515.57725 -215.13017 313.68495 -137.82742 -821.24804 -515.57725 0 395500 -515.58004 -515.58004 -51.517576 -7.0259557 -84.154795 -63.371977 -515.58004 0 395600 -515.58027 -515.58027 26.262373 48.155788 -0.76315769 31.394489 -515.58027 0 395700 -515.58028 -515.58028 0.55142061 -0.06029211 -3.6005796 5.3151336 -515.58028 0 395800 -515.58028 -515.58028 -0.0010137112 -0.013168673 0.00034110791 0.0097864311 -515.58028 0 395900 -515.58028 -515.58028 -0.00065419167 -0.00051050564 -0.00081640895 -0.00063566041 -515.58028 0 396000 -515.58028 -515.58028 1.0414615e-06 -3.5762817e-06 -2.170946e-06 8.8716122e-06 -515.58028 0 396029 -515.58028 -515.58028 2.9022226e-07 -1.072702e-07 2.7636168e-07 7.0157528e-07 -515.58028 0 Loop time of 0.836951 on 1 procs for 567 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.577250113 -515.580276715 -515.580276715 Force two-norm initial, final = 0.739932 6.32614e-10 Force max component initial, final = 0.649129 5.54595e-10 Final line search alpha, max atom move = 1 5.54595e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68517 | 0.68517 | 0.68517 | 0.0 | 81.87 Neigh | 0.051224 | 0.051224 | 0.051224 | 0.0 | 6.12 Comm | 0.038062 | 0.038062 | 0.038062 | 0.0 | 4.55 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.08 Other | | 0.0617 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 89 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396029 -515.64437 -515.64437 -220.33494 159.21074 -172.47871 -647.73686 -515.64437 0 396100 -515.64619 -515.64619 -12.288049 -27.824857 18.505933 -27.545224 -515.64619 0 396200 -515.64623 -515.64623 -1.5654874 -1.372511 -0.91763811 -2.4063131 -515.64623 0 396300 -515.64623 -515.64623 -1.9760769 -2.2937211 -1.4121748 -2.2223347 -515.64623 0 396400 -515.64623 -515.64623 1.1034672 5.0234903 0.94374357 -2.6568323 -515.64623 0 396500 -515.64623 -515.64623 -0.014576279 -0.015439527 0.055818804 -0.084108115 -515.64623 0 396600 -515.64623 -515.64623 -0.002198767 0.0031356678 0.015998225 -0.025730194 -515.64623 0 396700 -515.64623 -515.64623 -0.00090121024 -0.0054339249 0.00343009 -0.00069979584 -515.64623 0 396800 -515.64623 -515.64623 3.3706861e-08 4.1438379e-07 -2.4277855e-07 -7.0484657e-08 -515.64623 0 396900 -515.64623 -515.64623 -4.3368172e-08 -9.2086339e-08 1.0069015e-08 -4.8087192e-08 -515.64623 0 396926 -515.64623 -515.64623 -6.1347134e-09 4.9905852e-09 -1.11637e-08 -1.2231026e-08 -515.64623 0 Loop time of 1.58194 on 1 procs for 897 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.644370354 -515.646228446 -515.646228446 Force two-norm initial, final = 0.575672 1.39213e-11 Force max component initial, final = 0.511852 9.66572e-12 Final line search alpha, max atom move = 1 9.66572e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.337 | 1.337 | 1.337 | 0.0 | 84.51 Neigh | 0.038803 | 0.038803 | 0.038803 | 0.0 | 2.45 Comm | 0.045794 | 0.045794 | 0.045794 | 0.0 | 2.89 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.06 Other | | 0.1592 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396926 -515.68913 -515.68913 -185.17558 83.745562 -188.86948 -450.40282 -515.68913 0 397000 -515.68983 -515.68983 -0.8018264 3.2603973 1.4645109 -7.1303874 -515.68983 0 397100 -515.68984 -515.68984 -0.9673788 1.5260333 -3.0301855 -1.3979842 -515.68984 0 397200 -515.68984 -515.68984 0.78725551 1.4254299 0.10691126 0.8294254 -515.68984 0 397300 -515.68984 -515.68984 -0.027853132 -0.053771277 -0.049042659 0.01925454 -515.68984 0 397400 -515.68984 -515.68984 -0.0010691634 -0.0011724994 0.00088453533 -0.002919526 -515.68984 0 397500 -515.68984 -515.68984 -1.2052525e-05 -0.00015124133 0.00019802237 -8.2938608e-05 -515.68984 0 397600 -515.68984 -515.68984 2.6807673e-07 -6.858557e-06 1.21385e-05 -4.4757131e-06 -515.68984 0 397700 -515.68984 -515.68984 -2.174094e-07 9.0919999e-08 -7.4263399e-07 -5.1420554e-10 -515.68984 0 397800 -515.68984 -515.68984 4.9185658e-09 4.8121726e-09 3.7012732e-09 6.2422517e-09 -515.68984 0 397900 -515.68984 -515.68984 -4.259175e-09 4.6070543e-09 -1.1193265e-08 -6.1913147e-09 -515.68984 0 397979 -515.68984 -515.68984 -1.2298805e-09 -1.2413777e-09 -8.5730348e-10 -1.5909602e-09 -515.68984 0 Loop time of 1.73138 on 1 procs for 1053 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.689132584 -515.689836964 -515.689836964 Force two-norm initial, final = 0.408638 2.3934e-12 Force max component initial, final = 0.355847 1.25698e-12 Final line search alpha, max atom move = 1 1.25698e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4595 | 1.4595 | 1.4595 | 0.0 | 84.30 Neigh | 0.029894 | 0.029894 | 0.029894 | 0.0 | 1.73 Comm | 0.066346 | 0.066346 | 0.066346 | 0.0 | 3.83 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.07 Other | | 0.1743 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397979 -515.70267 -515.70267 -97.378626 38.700829 -158.10413 -172.73258 -515.70267 0 398000 -515.70275 -515.70275 8.8721529 5.8805726 7.8305579 12.905328 -515.70275 0 398100 -515.70277 -515.70277 2.7928432 3.6357381 1.0994188 3.6433727 -515.70277 0 398200 -515.70277 -515.70277 -0.94627356 -3.6485988 1.0768171 -0.26703902 -515.70277 0 398300 -515.70277 -515.70277 -0.56544894 -1.7344221 -0.49120211 0.52927736 -515.70277 0 398400 -515.70277 -515.70277 0.18553837 -0.3163875 0.29707451 0.5759281 -515.70277 0 398500 -515.70277 -515.70277 0.00054677365 0.00095434757 0.00097342322 -0.00028744984 -515.70277 0 398600 -515.70277 -515.70277 0.00023119026 0.00033592911 -0.00028060979 0.00063825145 -515.70277 0 398700 -515.70277 -515.70277 4.5866153e-07 1.1204893e-06 -2.4866556e-07 5.0416087e-07 -515.70277 0 398800 -515.70277 -515.70277 5.3479289e-09 -6.2585695e-09 1.3839153e-08 8.4632027e-09 -515.70277 0 398900 -515.70277 -515.70277 1.731539e-09 2.5626733e-09 -3.274616e-09 5.9065598e-09 -515.70277 0 399000 -515.70277 -515.70277 -3.2168002e-09 -1.8524215e-09 -1.2826169e-09 -6.5153621e-09 -515.70277 0 399100 -515.70277 -515.70277 9.3930801e-09 1.0859113e-08 8.470509e-09 8.8496181e-09 -515.70277 0 399123 -515.70277 -515.70277 -2.4858373e-10 -1.363845e-10 6.1609324e-10 -1.2254599e-09 -515.70277 0 Loop time of 1.80611 on 1 procs for 1144 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.702666732 -515.702768938 -515.702768938 Force two-norm initial, final = 0.191439 1.68596e-12 Force max component initial, final = 0.136453 9.68065e-13 Final line search alpha, max atom move = 1 9.68065e-13 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6081 | 1.6081 | 1.6081 | 0.0 | 89.04 Neigh | 0.0082867 | 0.0082867 | 0.0082867 | 0.0 | 0.46 Comm | 0.05222 | 0.05222 | 0.05222 | 0.0 | 2.89 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.06 Other | | 0.1361 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399123 -515.68194 -515.68194 105.00921 76.498396 -66.454551 304.98378 -515.68194 0 399200 -515.68239 -515.68239 -0.39292871 0.60542768 -1.3707353 -0.41347849 -515.68239 0 399300 -515.6824 -515.6824 -0.17673177 -0.2363851 0.16490746 -0.45871767 -515.6824 0 399400 -515.6824 -515.6824 0.93259134 1.2444017 0.69376171 0.85961064 -515.6824 0 399500 -515.6824 -515.6824 -0.00059064203 0.006121877 -0.0066401001 -0.001253703 -515.6824 0 399600 -515.6824 -515.6824 -7.9110417e-05 -8.1300082e-05 -8.3211528e-05 -7.2819642e-05 -515.6824 0 399694 -515.6824 -515.6824 -6.6142063e-08 -1.1646358e-06 1.2188633e-06 -2.526537e-07 -515.6824 0 Loop time of 0.776374 on 1 procs for 571 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.681944234 -515.682399057 -515.682399057 Force two-norm initial, final = 0.271797 1.83521e-09 Force max component initial, final = 0.240914 9.62908e-10 Final line search alpha, max atom move = 1 9.62908e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67555 | 0.67555 | 0.67555 | 0.0 | 87.01 Neigh | 0.020967 | 0.020967 | 0.020967 | 0.0 | 2.70 Comm | 0.020273 | 0.020273 | 0.020273 | 0.0 | 2.61 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.07 Other | | 0.05887 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 39 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399694 -515.6308 -515.6308 234.58008 27.392724 -11.450244 687.79776 -515.6308 0 399700 -515.63205 -515.63205 5.1966596 45.307436 46.346346 -76.063804 -515.63205 0 399800 -515.63249 -515.63249 4.6163399 11.036945 5.11986 -2.3077856 -515.63249 0 399900 -515.63249 -515.63249 1.6109415 2.6826198 1.1195759 1.0306287 -515.63249 0 400000 -515.63249 -515.63249 0.45501034 0.015302804 0.76772568 0.58200254 -515.63249 0 400100 -515.63249 -515.63249 -0.19119731 -0.76876343 -0.00074366963 0.19591517 -515.63249 0 400200 -515.63249 -515.63249 0.091521674 0.2166779 0.052827248 0.0050598776 -515.63249 0 400279 -515.63249 -515.63249 -0.059174968 -0.086199071 -0.070137813 -0.021188018 -515.63249 0 Loop time of 0.802315 on 1 procs for 585 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.630801481 -515.632487971 -515.632487971 Force two-norm initial, final = 0.576652 9.06634e-05 Force max component initial, final = 0.543347 6.81094e-05 Final line search alpha, max atom move = 1 6.81094e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67104 | 0.67104 | 0.67104 | 0.0 | 83.64 Neigh | 0.036429 | 0.036429 | 0.036429 | 0.0 | 4.54 Comm | 0.032258 | 0.032258 | 0.032258 | 0.0 | 4.02 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.08 Other | | 0.06178 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400279 -515.55731 -515.55731 198.33152 -251.26563 -22.47771 868.73791 -515.55731 0 400300 -515.55997 -515.55997 30.471566 55.6589 23.176115 12.579682 -515.55997 0 400400 -515.56023 -515.56023 -0.011473303 5.5322519 -4.9500214 -0.61665049 -515.56023 0 400500 -515.56023 -515.56023 -1.5220221 0.66188417 -3.5255088 -1.7024417 -515.56023 0 400600 -515.56023 -515.56023 -0.034447171 -0.060471096 -0.016088513 -0.026781903 -515.56023 0 400700 -515.56023 -515.56023 3.7398815e-06 8.5521089e-06 -1.4511719e-07 2.8126528e-06 -515.56023 0 400800 -515.56023 -515.56023 5.5916164e-08 6.5121396e-08 1.0795362e-07 -5.3265244e-09 -515.56023 0 400900 -515.56023 -515.56023 4.6444206e-09 6.1493865e-09 2.5398165e-08 -1.761429e-08 -515.56023 0 401000 -515.56023 -515.56023 -2.1599233e-09 -2.9823759e-09 -3.779992e-09 2.8259798e-10 -515.56023 0 401005 -515.56023 -515.56023 3.9098497e-09 7.5104249e-10 4.8774912e-09 6.1010156e-09 -515.56023 0 Loop time of 1.05016 on 1 procs for 726 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.557306947 -515.560233778 -515.560233778 Force two-norm initial, final = 0.759948 8.49499e-12 Force max component initial, final = 0.686394 4.81985e-12 Final line search alpha, max atom move = 1 4.81985e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88869 | 0.88869 | 0.88869 | 0.0 | 84.62 Neigh | 0.042609 | 0.042609 | 0.042609 | 0.0 | 4.06 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 2.50 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.07 Other | | 0.09176 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401005 -515.47082 -515.47082 228.3159 -349.25949 15.856826 1018.3504 -515.47082 0 401100 -515.47492 -515.47492 -6.6581866 -7.1957121 -3.8126784 -8.9661694 -515.47492 0 401200 -515.47494 -515.47494 -0.63872799 -0.31532453 -0.025767564 -1.5750919 -515.47494 0 401300 -515.47494 -515.47494 -0.1122038 0.015694752 -0.50951483 0.15720868 -515.47494 0 401400 -515.47494 -515.47494 0.37002505 0.44545356 0.41045266 0.25416893 -515.47494 0 401500 -515.47494 -515.47494 0.025068759 -0.001136163 0.094669656 -0.018327215 -515.47494 0 401600 -515.47494 -515.47494 0.051146832 0.053393866 0.083690943 0.016355687 -515.47494 0 401700 -515.47494 -515.47494 0.20077831 0.49263565 -0.12093351 0.2306328 -515.47494 0 401800 -515.47494 -515.47494 0.00611103 0.011370879 0.0028989564 0.0040632549 -515.47494 0 401900 -515.47494 -515.47494 2.7976537e-07 -8.577519e-06 1.4480813e-05 -5.0639976e-06 -515.47494 0 402000 -515.47494 -515.47494 -1.9949804e-07 -2.4662517e-07 -1.1915059e-07 -2.3271837e-07 -515.47494 0 402100 -515.47494 -515.47494 4.0246309e-09 6.9558285e-09 5.1521918e-09 -3.4127705e-11 -515.47494 0 402117 -515.47494 -515.47494 -9.3507391e-09 -2.3652154e-08 -5.3702983e-09 9.7023495e-10 -515.47494 0 Loop time of 1.54434 on 1 procs for 1112 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.470821072 -515.4749364 -515.4749364 Force two-norm initial, final = 0.904523 1.93186e-11 Force max component initial, final = 0.804733 1.8698e-11 Final line search alpha, max atom move = 1 1.8698e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3369 | 1.3369 | 1.3369 | 0.0 | 86.57 Neigh | 0.039159 | 0.039159 | 0.039159 | 0.0 | 2.54 Comm | 0.038998 | 0.038998 | 0.038998 | 0.0 | 2.53 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.08 Other | | 0.1279 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402117 -515.38017 -515.38017 285.39391 -372.33386 58.425853 1170.0897 -515.38017 0 402200 -515.38502 -515.38502 10.34358 -16.348001 37.926727 9.4520147 -515.38502 0 402300 -515.38505 -515.38505 -0.60734926 -3.8139255 1.383072 0.60880576 -515.38505 0 402400 -515.38505 -515.38505 0.40306499 -0.33808604 1.0237766 0.52350441 -515.38505 0 402500 -515.38505 -515.38505 0.002973375 -0.11280498 -0.32542915 0.44715426 -515.38505 0 402600 -515.38505 -515.38505 -0.024328849 -0.047014706 0.084852829 -0.11082467 -515.38505 0 402700 -515.38505 -515.38505 0.014159014 0.031381571 -0.03229689 0.043392361 -515.38505 0 402800 -515.38505 -515.38505 -0.00624379 -0.01131362 0.0081018287 -0.015519579 -515.38505 0 402900 -515.38505 -515.38505 -7.3653929e-06 -3.2550292e-05 1.7955778e-05 -7.5016638e-06 -515.38505 0 403000 -515.38505 -515.38505 -3.8935863e-08 -2.0253915e-08 -8.7474474e-08 -9.0792002e-09 -515.38505 0 403100 -515.38505 -515.38505 1.5140456e-09 -6.9270799e-10 1.9911273e-10 5.0357322e-09 -515.38505 0 403141 -515.38505 -515.38505 -3.1923347e-09 -6.2667937e-09 1.1608502e-09 -4.4710606e-09 -515.38505 0 Loop time of 1.30511 on 1 procs for 1024 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.380171457 -515.385051713 -515.385051713 Force two-norm initial, final = 1.02656 6.4957e-12 Force max component initial, final = 0.924831 4.95546e-12 Final line search alpha, max atom move = 1 4.95546e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.124 | 1.124 | 1.124 | 0.0 | 86.13 Neigh | 0.040444 | 0.040444 | 0.040444 | 0.0 | 3.10 Comm | 0.037711 | 0.037711 | 0.037711 | 0.0 | 2.89 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.08 Other | | 0.1017 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403141 -515.29189 -515.29189 329.58823 -326.97368 95.868004 1219.8704 -515.29189 0 403200 -515.2968 -515.2968 11.374666 77.912894 8.6562379 -52.445134 -515.2968 0 403300 -515.29687 -515.29687 -9.8745448 -15.996526 -4.6778576 -8.9492508 -515.29687 0 403400 -515.29687 -515.29687 -0.29202472 -0.30461962 -0.30368572 -0.26776882 -515.29687 0 403500 -515.29687 -515.29687 0.17749643 0.18178038 0.13744169 0.21326723 -515.29687 0 403600 -515.29687 -515.29687 0.00014873478 0.0013599633 0.00077425715 -0.0016880161 -515.29687 0 403700 -515.29687 -515.29687 5.7900781e-06 4.9058123e-06 3.5461314e-06 8.9182906e-06 -515.29687 0 403800 -515.29687 -515.29687 2.1803182e-08 3.3742317e-08 4.115432e-08 -9.4870896e-09 -515.29687 0 403874 -515.29687 -515.29687 4.1356138e-09 -3.6928574e-09 5.4803834e-09 1.0619315e-08 -515.29687 0 Loop time of 1.65857 on 1 procs for 733 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.291893653 -515.296874409 -515.296874409 Force two-norm initial, final = 1.05475 1.08973e-11 Force max component initial, final = 0.964412 8.39459e-12 Final line search alpha, max atom move = 1 8.39459e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3945 | 1.3945 | 1.3945 | 0.0 | 84.08 Neigh | 0.052948 | 0.052948 | 0.052948 | 0.0 | 3.19 Comm | 0.064447 | 0.064447 | 0.064447 | 0.0 | 3.89 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.05 Other | | 0.1457 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403874 -515.2122 -515.2122 355.0033 -255.29117 130.37187 1189.9292 -515.2122 0 403900 -515.21627 -515.21627 41.701082 78.928813 81.928712 -35.754278 -515.21627 0 404000 -515.2167 -515.2167 -0.44128559 -0.84721093 -0.54859026 0.071944418 -515.2167 0 404100 -515.2167 -515.2167 0.34980774 1.2525906 -1.6368449 1.4336775 -515.2167 0 404200 -515.2167 -515.2167 -0.0017433799 -0.0014133766 -0.0021606014 -0.0016561617 -515.2167 0 404300 -515.2167 -515.2167 1.4222266e-07 3.5565968e-07 -6.7750671e-08 1.3875897e-07 -515.2167 0 404400 -515.2167 -515.2167 2.1120877e-08 2.6589578e-08 1.0455087e-08 2.6317965e-08 -515.2167 0 404500 -515.2167 -515.2167 2.8731678e-08 -1.7510804e-08 5.3932232e-08 4.9773605e-08 -515.2167 0 404525 -515.2167 -515.2167 -6.7900015e-09 -2.0623835e-08 2.287495e-08 -2.2621119e-08 -515.2167 0 Loop time of 1.12504 on 1 procs for 651 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.212200684 -515.216698269 -515.216698269 Force two-norm initial, final = 1.01672 3.08133e-11 Force max component initial, final = 0.941007 1.80939e-11 Final line search alpha, max atom move = 1 1.80939e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93354 | 0.93354 | 0.93354 | 0.0 | 82.98 Neigh | 0.040846 | 0.040846 | 0.040846 | 0.0 | 3.63 Comm | 0.025668 | 0.025668 | 0.025668 | 0.0 | 2.28 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.07 Other | | 0.1241 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404525 -515.14373 -515.14373 311.92968 -304.56666 157.38934 1082.9663 -515.14373 0 404600 -515.14729 -515.14729 -14.721445 72.526243 -81.684264 -35.006316 -515.14729 0 404700 -515.1473 -515.1473 -0.9614987 0.6187742 -2.2255895 -1.2776808 -515.1473 0 404800 -515.1473 -515.1473 -0.52520472 0.6314658 -2.8523184 0.64523849 -515.1473 0 404900 -515.1473 -515.1473 0.038922128 0.011558768 0.018017012 0.087190604 -515.1473 0 405000 -515.1473 -515.1473 0.0049458302 0.0083222933 0.0069565464 -0.00044134908 -515.1473 0 405026 -515.1473 -515.1473 0.0013022363 0.0086234983 -0.016724882 0.012008092 -515.1473 0 Loop time of 0.765643 on 1 procs for 501 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.14373219 -515.147302103 -515.147302103 Force two-norm initial, final = 0.938738 1.88175e-05 Force max component initial, final = 0.856676 1.32327e-05 Final line search alpha, max atom move = 1 1.32327e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65661 | 0.65661 | 0.65661 | 0.0 | 85.76 Neigh | 0.031802 | 0.031802 | 0.031802 | 0.0 | 4.15 Comm | 0.019818 | 0.019818 | 0.019818 | 0.0 | 2.59 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.07 Other | | 0.05674 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405026 -515.08815 -515.08815 316.28429 -193.38781 183.96021 958.28047 -515.08815 0 405100 -515.09077 -515.09077 -17.153899 -23.020984 -11.31935 -17.121365 -515.09077 0 405200 -515.09079 -515.09079 -4.5250122 -1.6420417 -7.5537186 -4.3792762 -515.09079 0 405300 -515.09079 -515.09079 0.1957772 1.5086988 0.57468907 -1.4960563 -515.09079 0 405400 -515.09079 -515.09079 -0.022352882 -0.022277177 -0.011477864 -0.033303604 -515.09079 0 405500 -515.09079 -515.09079 -0.0015432644 -0.001231504 -0.001129302 -0.0022689872 -515.09079 0 405586 -515.09079 -515.09079 -2.4385874e-05 -1.8270596e-05 -4.6935013e-05 -7.9520136e-06 -515.09079 0 Loop time of 0.982344 on 1 procs for 560 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.088149728 -515.090790954 -515.090790954 Force two-norm initial, final = 0.819539 4.04504e-08 Force max component initial, final = 0.758252 3.71452e-08 Final line search alpha, max atom move = 1 3.71452e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80944 | 0.80944 | 0.80944 | 0.0 | 82.40 Neigh | 0.064852 | 0.064852 | 0.064852 | 0.0 | 6.60 Comm | 0.026445 | 0.026445 | 0.026445 | 0.0 | 2.69 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.07 Other | | 0.08082 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405586 -515.04727 -515.04727 281.75389 -113.52414 160.9529 797.8329 -515.04727 0 405600 -515.04866 -515.04866 27.681772 33.048257 32.251118 17.745939 -515.04866 0 405700 -515.04893 -515.04893 -2.4585244 -7.6981189 4.6706663 -4.3481207 -515.04893 0 405800 -515.04894 -515.04894 -0.28341852 -1.5130917 1.5150103 -0.85217418 -515.04894 0 405900 -515.04894 -515.04894 0.23216579 1.5323851 0.066491313 -0.90237903 -515.04894 0 406000 -515.04894 -515.04894 0.084717337 0.10445006 0.036141364 0.11356059 -515.04894 0 406100 -515.04894 -515.04894 -0.028937966 -0.064361757 0.037618623 -0.060070764 -515.04894 0 406200 -515.04894 -515.04894 0.022994262 0.041548216 0.048171165 -0.020736595 -515.04894 0 406300 -515.04894 -515.04894 0.0035997991 0.0095120206 -0.021841512 0.023128889 -515.04894 0 406400 -515.04894 -515.04894 -0.00092247455 0.0017095637 -0.0025031114 -0.0019738759 -515.04894 0 406500 -515.04894 -515.04894 0.00041479172 0.00030237597 0.00061414913 0.00032785007 -515.04894 0 406600 -515.04894 -515.04894 1.7677692e-05 -7.6238979e-05 2.7755615e-05 0.00010151644 -515.04894 0 406700 -515.04894 -515.04894 2.3607844e-07 2.6982592e-07 2.4725082e-07 1.9115858e-07 -515.04894 0 406800 -515.04894 -515.04894 3.5493991e-09 -1.5546055e-08 -5.5585585e-09 3.1752811e-08 -515.04894 0 406889 -515.04894 -515.04894 1.0107838e-08 -3.5691055e-09 2.3254975e-08 1.0637645e-08 -515.04894 0 Loop time of 2.35609 on 1 procs for 1303 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.04726526 -515.048936651 -515.048936651 Force two-norm initial, final = 0.673969 2.09918e-11 Force max component initial, final = 0.631467 1.8409e-11 Final line search alpha, max atom move = 1 1.8409e-11 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0287 | 2.0287 | 2.0287 | 0.0 | 86.10 Neigh | 0.041916 | 0.041916 | 0.041916 | 0.0 | 1.78 Comm | 0.062968 | 0.062968 | 0.062968 | 0.0 | 2.67 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.02 Modify | 0.0015161 | 0.0015161 | 0.0015161 | 0.0 | 0.06 Other | | 0.2206 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 67 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406889 -515.02073 -515.02073 224.05231 -57.551611 76.229657 653.47889 -515.02073 0 406900 -515.02141 -515.02141 9.5422615 1.6211403 -25.88408 52.889724 -515.02141 0 407000 -515.02164 -515.02164 6.2760399 6.8970972 3.4955025 8.4355199 -515.02164 0 407100 -515.02164 -515.02164 -0.055644785 -0.98998942 -1.3348003 2.1578553 -515.02164 0 407200 -515.02164 -515.02164 0.89237729 0.050557464 0.24455175 2.3820226 -515.02164 0 407300 -515.02164 -515.02164 0.15934653 0.34698095 0.31880677 -0.18774814 -515.02164 0 407400 -515.02164 -515.02164 -0.31859963 -0.2909103 -0.26697953 -0.39790906 -515.02164 0 407500 -515.02164 -515.02164 0.015996398 0.095235432 -0.16871704 0.1214708 -515.02164 0 407579 -515.02164 -515.02164 0.017121577 -0.076514594 0.059429121 0.068450205 -515.02164 0 Loop time of 1.10947 on 1 procs for 690 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.020733627 -515.021637556 -515.021637556 Force two-norm initial, final = 0.536675 9.6847e-05 Force max component initial, final = 0.51733 6.05863e-05 Final line search alpha, max atom move = 1 6.05863e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91361 | 0.91361 | 0.91361 | 0.0 | 82.35 Neigh | 0.061876 | 0.061876 | 0.061876 | 0.0 | 5.58 Comm | 0.062632 | 0.062632 | 0.062632 | 0.0 | 5.65 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.06 Other | | 0.07046 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407579 -515.0082 -515.0082 114.58875 -7.3327294 15.501873 335.59712 -515.0082 0 407600 -515.00842 -515.00842 8.1294569 4.7437374 5.4093486 14.235285 -515.00842 0 407700 -515.00846 -515.00846 -3.0456781 -2.5582468 -4.037796 -2.5409913 -515.00846 0 407800 -515.00846 -515.00846 -1.8243261 -4.4406363 -1.0489302 0.016588339 -515.00846 0 407900 -515.00846 -515.00846 0.0058118788 -1.0093021 -0.51255937 1.5392971 -515.00846 0 408000 -515.00846 -515.00846 -0.4347851 -0.37867629 -0.72256437 -0.20311464 -515.00846 0 408100 -515.00846 -515.00846 0.0027501124 -0.0014591363 0.018911893 -0.0092024195 -515.00846 0 408129 -515.00846 -515.00846 -0.0034759687 -0.00078086429 -0.0014873211 -0.0081597206 -515.00846 0 Loop time of 0.793272 on 1 procs for 550 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.008200061 -515.008464531 -515.008464531 Force two-norm initial, final = 0.273526 9.66233e-06 Force max component initial, final = 0.265725 6.46076e-06 Final line search alpha, max atom move = 1 6.46076e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68357 | 0.68357 | 0.68357 | 0.0 | 86.17 Neigh | 0.021054 | 0.021054 | 0.021054 | 0.0 | 2.65 Comm | 0.01989 | 0.01989 | 0.01989 | 0.0 | 2.51 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.07 Other | | 0.06805 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408129 -515.00848 -515.00848 37.696542 59.169823 17.359067 36.560737 -515.00848 0 408200 -515.0085 -515.0085 0.78569301 0.30049037 1.0903355 0.9662532 -515.0085 0 408300 -515.0085 -515.0085 -0.77036332 -1.0611911 -0.78621058 -0.46368829 -515.0085 0 408400 -515.0085 -515.0085 0.91903676 0.70954636 0.76666558 1.2808983 -515.0085 0 408500 -515.0085 -515.0085 -0.22677595 -0.25306818 -0.24744291 -0.17981677 -515.0085 0 408580 -515.0085 -515.0085 -0.0088398992 0.0070129419 -0.051251902 0.017719262 -515.0085 0 Loop time of 0.664634 on 1 procs for 451 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.00848313 -515.008499139 -515.008499139 Force two-norm initial, final = 0.0591036 6.66981e-05 Force max component initial, final = 0.0468546 4.05857e-05 Final line search alpha, max atom move = 1 4.05857e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59083 | 0.59083 | 0.59083 | 0.0 | 88.90 Neigh | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.14 Comm | 0.015039 | 0.015039 | 0.015039 | 0.0 | 2.26 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.07 Other | | 0.05729 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408580 -515.0208 -515.0208 -2.7561424 134.16012 30.639242 -173.06779 -515.0208 0 408600 -515.02092 -515.02092 -5.9460155 2.582003 -9.3144562 -11.105593 -515.02092 0 408700 -515.02092 -515.02092 2.7474385 0.77121933 3.9247571 3.5463392 -515.02092 0 408800 -515.02092 -515.02092 -1.5576072 -1.1627406 -0.79363808 -2.716443 -515.02092 0 408900 -515.02092 -515.02092 -0.035410333 -0.55763133 0.034401098 0.41699923 -515.02092 0 409000 -515.02092 -515.02092 0.061745217 0.050627951 0.067096703 0.067510998 -515.02092 0 409100 -515.02092 -515.02092 3.4538031e-06 -6.1227085e-05 7.9299089e-05 -7.7105947e-06 -515.02092 0 409200 -515.02092 -515.02092 -5.1768915e-06 9.6998449e-06 -2.1538384e-05 -3.6921357e-06 -515.02092 0 409300 -515.02092 -515.02092 1.3865529e-07 2.1736213e-07 1.1047452e-07 8.8129228e-08 -515.02092 0 409324 -515.02092 -515.02092 -2.7741312e-08 -6.4697658e-09 -4.875617e-08 -2.7998e-08 -515.02092 0 Loop time of 1.55144 on 1 procs for 744 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.020799223 -515.020923983 -515.020923983 Force two-norm initial, final = 0.182844 4.64832e-11 Force max component initial, final = 0.13705 3.86088e-11 Final line search alpha, max atom move = 1 3.86088e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3364 | 1.3364 | 1.3364 | 0.0 | 86.14 Neigh | 0.039591 | 0.039591 | 0.039591 | 0.0 | 2.55 Comm | 0.028044 | 0.028044 | 0.028044 | 0.0 | 1.81 Output | 0.016393 | 0.016393 | 0.016393 | 0.0 | 1.06 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.06 Other | | 0.1301 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409324 -515.04498 -515.04498 -30.350781 226.73267 28.286548 -346.07156 -515.04498 0 409400 -515.04544 -515.04544 -0.60008764 -1.7364042 -0.89501764 0.83115895 -515.04544 0 409500 -515.04544 -515.04544 0.19978179 0.19892729 0.15272103 0.24769704 -515.04544 0 409600 -515.04544 -515.04544 0.00034296464 -0.0017299667 0.00017029372 0.0025885669 -515.04544 0 409700 -515.04544 -515.04544 -0.00044408782 -0.00021597226 -0.00019427658 -0.00092201462 -515.04544 0 409800 -515.04544 -515.04544 3.21392e-07 1.3305899e-06 -1.8856171e-06 1.5192032e-06 -515.04544 0 409900 -515.04544 -515.04544 4.1773005e-08 7.1844774e-08 -6.1974454e-09 5.9671686e-08 -515.04544 0 409974 -515.04544 -515.04544 4.8832679e-09 1.374779e-08 2.0347076e-08 -1.9445062e-08 -515.04544 0 Loop time of 0.935155 on 1 procs for 650 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.04497794 -515.045443031 -515.045443031 Force two-norm initial, final = 0.343611 2.49193e-11 Force max component initial, final = 0.274045 1.61118e-11 Final line search alpha, max atom move = 1 1.61118e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79027 | 0.79027 | 0.79027 | 0.0 | 84.51 Neigh | 0.021186 | 0.021186 | 0.021186 | 0.0 | 2.27 Comm | 0.024288 | 0.024288 | 0.024288 | 0.0 | 2.60 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.08 Other | | 0.09853 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409974 -515.08049 -515.08049 -135.56503 239.02433 -86.049333 -559.67007 -515.08049 0 410000 -515.08156 -515.08156 -27.261001 28.598557 -26.494118 -83.887441 -515.08156 0 410100 -515.08165 -515.08165 -7.4043744 -2.3950287 -26.42011 6.6020157 -515.08165 0 410200 -515.08166 -515.08166 0.2580592 0.62316806 2.1460151 -1.9950056 -515.08166 0 410300 -515.08166 -515.08166 0.11086062 0.38207823 0.013973868 -0.06347025 -515.08166 0 410400 -515.08166 -515.08166 0.003886453 0.021991194 0.00055452906 -0.010886364 -515.08166 0 410500 -515.08166 -515.08166 -0.0020275643 -0.0028333657 -0.0034159172 0.00016658995 -515.08166 0 410600 -515.08166 -515.08166 0.0097544783 0.011432736 0.01382998 0.0040007194 -515.08166 0 410700 -515.08166 -515.08166 0.0012214926 -0.0038407454 0.0059343402 0.001570883 -515.08166 0 410777 -515.08166 -515.08166 -2.7530623e-06 -3.5513864e-06 3.635179e-06 -8.3429795e-06 -515.08166 0 Loop time of 1.36986 on 1 procs for 803 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.080491684 -515.081656224 -515.081656224 Force two-norm initial, final = 0.510615 1.25292e-08 Force max component initial, final = 0.443169 6.60653e-09 Final line search alpha, max atom move = 1 6.60653e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1658 | 1.1658 | 1.1658 | 0.0 | 85.10 Neigh | 0.065944 | 0.065944 | 0.065944 | 0.0 | 4.81 Comm | 0.031644 | 0.031644 | 0.031644 | 0.0 | 2.31 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.07 Other | | 0.1054 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25043 ave 25043 max 25043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25043 Ave neighs/atom = 215.888 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410777 -515.12878 -515.12878 -247.26999 204.42674 -146.91824 -799.31849 -515.12878 0 410800 -515.13075 -515.13075 22.015464 -4.3564695 44.37056 26.032301 -515.13075 0 410900 -515.13091 -515.13091 6.4958505 28.497954 -5.5239398 -3.4864628 -515.13091 0 411000 -515.13091 -515.13091 4.1311041 6.2115524 -1.549655 7.731415 -515.13091 0 411100 -515.13091 -515.13091 -0.54364348 -0.32823275 -0.64969871 -0.65299899 -515.13091 0 411200 -515.13091 -515.13091 -3.7026136e-05 -5.6979651e-05 0.0001887516 -0.00024285035 -515.13091 0 411300 -515.13091 -515.13091 -2.321641e-05 -6.1224616e-05 -3.3954286e-05 2.5529672e-05 -515.13091 0 411400 -515.13091 -515.13091 -9.6683336e-10 1.6938786e-09 -1.1445487e-10 -4.4799238e-09 -515.13091 0 411448 -515.13091 -515.13091 1.5668873e-08 2.0317738e-08 6.2795288e-09 2.0409352e-08 -515.13091 0 Loop time of 1.13884 on 1 procs for 671 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.128782793 -515.130912526 -515.130912526 Force two-norm initial, final = 0.694232 2.38916e-11 Force max component initial, final = 0.632853 1.61594e-11 Final line search alpha, max atom move = 1 1.61594e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95941 | 0.95941 | 0.95941 | 0.0 | 84.24 Neigh | 0.046094 | 0.046094 | 0.046094 | 0.0 | 4.05 Comm | 0.02712 | 0.02712 | 0.02712 | 0.0 | 2.38 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.07 Other | | 0.1053 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411448 -515.19015 -515.19015 -342.59585 233.14768 -174.22238 -1086.7129 -515.19015 0 411500 -515.19336 -515.19336 8.0614047 -28.48559 78.875295 -26.20549 -515.19336 0 411600 -515.19359 -515.19359 -6.8435524 3.6184722 -12.956126 -11.193003 -515.19359 0 411700 -515.19359 -515.19359 1.667045 0.015785094 2.724395 2.2609549 -515.19359 0 411800 -515.19359 -515.19359 -2.1871367 -1.4106506 -2.6728314 -2.4779282 -515.19359 0 411900 -515.19359 -515.19359 -0.15196009 -0.24470016 -0.20147674 -0.0097033763 -515.19359 0 412000 -515.19359 -515.19359 -0.0095355562 -0.045976344 -0.064518182 0.081887857 -515.19359 0 412100 -515.19359 -515.19359 0.044137283 0.045137734 0.058112917 0.029161198 -515.19359 0 412127 -515.19359 -515.19359 0.031466724 0.046049799 0.036076025 0.012274349 -515.19359 0 Loop time of 1.40742 on 1 procs for 679 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.190154666 -515.193594931 -515.193594931 Force two-norm initial, final = 0.9243 5.30788e-05 Force max component initial, final = 0.860229 3.6438e-05 Final line search alpha, max atom move = 1 3.6438e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2 | 1.2 | 1.2 | 0.0 | 85.26 Neigh | 0.057436 | 0.057436 | 0.057436 | 0.0 | 4.08 Comm | 0.05892 | 0.05892 | 0.05892 | 0.0 | 4.19 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.05 Other | | 0.09019 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412127 -515.26395 -515.26395 -413.69176 173.91949 -160.38269 -1254.6121 -515.26395 0 412200 -515.2685 -515.2685 -30.838107 -33.053466 -43.540448 -15.920407 -515.2685 0 412300 -515.2686 -515.2686 2.7223286 0.69648768 3.056588 4.4139101 -515.2686 0 412400 -515.2686 -515.2686 0.88351032 -0.51567863 2.8813439 0.28486571 -515.2686 0 412500 -515.2686 -515.2686 0.52391047 -0.016555614 0.58180195 1.0064851 -515.2686 0 412600 -515.2686 -515.2686 0.0033215254 0.017067091 0.0063806076 -0.013483123 -515.2686 0 412700 -515.2686 -515.2686 0.027080046 0.035165736 0.018885043 0.027189359 -515.2686 0 412800 -515.2686 -515.2686 0.022948675 0.025446431 0.018470868 0.024928725 -515.2686 0 412900 -515.2686 -515.2686 -1.8987341e-06 4.298867e-05 -2.9489928e-05 -1.9194944e-05 -515.2686 0 413000 -515.2686 -515.2686 -1.3308858e-07 -1.3980646e-07 -1.1074589e-07 -1.4871338e-07 -515.2686 0 413100 -515.2686 -515.2686 -5.0771672e-09 -3.0262347e-08 2.067722e-09 1.2963124e-08 -515.2686 0 413132 -515.2686 -515.2686 2.4827399e-08 1.0751812e-08 2.8801225e-08 3.4929162e-08 -515.2686 0 Loop time of 1.93702 on 1 procs for 1005 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.26394855 -515.268602399 -515.268602399 Force two-norm initial, final = 1.04905 4.35757e-11 Force max component initial, final = 0.99286 2.76437e-11 Final line search alpha, max atom move = 1 2.76437e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5989 | 1.5989 | 1.5989 | 0.0 | 82.55 Neigh | 0.10912 | 0.10912 | 0.10912 | 0.0 | 5.63 Comm | 0.098738 | 0.098738 | 0.098738 | 0.0 | 5.10 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.06 Other | | 0.1289 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413132 -515.34977 -515.34977 -431.53217 174.82592 -140.46333 -1328.9591 -515.34977 0 413200 -515.35502 -515.35502 72.763459 86.232151 39.630864 92.427363 -515.35502 0 413300 -515.35515 -515.35515 -0.26926705 -0.63958425 0.41107674 -0.57929363 -515.35515 0 413400 -515.35515 -515.35515 0.019994534 -0.12728399 1.0252388 -0.83797122 -515.35515 0 413500 -515.35515 -515.35515 1.5053165 2.3114836 0.97881213 1.2256538 -515.35515 0 413600 -515.35515 -515.35515 0.69178299 1.0723085 0.60546551 0.39757491 -515.35515 0 413678 -515.35515 -515.35515 0.044864106 0.028439216 0.00034440471 0.1058087 -515.35515 0 Loop time of 0.679314 on 1 procs for 546 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.349765297 -515.355154964 -515.355154964 Force two-norm initial, final = 1.10858 0.000128776 Force max component initial, final = 1.05133 8.37116e-05 Final line search alpha, max atom move = 1 8.37116e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55427 | 0.55427 | 0.55427 | 0.0 | 81.59 Neigh | 0.050015 | 0.050015 | 0.050015 | 0.0 | 7.36 Comm | 0.020547 | 0.020547 | 0.020547 | 0.0 | 3.02 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.09 Other | | 0.05379 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413678 -515.44334 -515.44334 -404.57567 208.52987 -105.64889 -1316.608 -515.44334 0 413700 -515.44818 -515.44818 -10.702812 47.049321 -27.893258 -51.264499 -515.44818 0 413800 -515.44869 -515.44869 4.5619104 5.1005321 2.5269867 6.0582123 -515.44869 0 413900 -515.44869 -515.44869 3.426494 4.2995501 -0.55700339 6.5369352 -515.44869 0 414000 -515.44869 -515.44869 -0.064285028 0.31868498 -0.50833633 -0.0032037316 -515.44869 0 414100 -515.44869 -515.44869 0.0050399047 0.062559619 0.0075149324 -0.054954837 -515.44869 0 414200 -515.44869 -515.44869 0.019944212 0.0036429498 0.022754281 0.033435405 -515.44869 0 414300 -515.44869 -515.44869 -9.3824583e-05 -6.2735092e-05 -0.00026871773 4.9979072e-05 -515.44869 0 414400 -515.44869 -515.44869 -5.9855919e-07 4.5388913e-08 5.7337704e-07 -2.4144435e-06 -515.44869 0 414500 -515.44869 -515.44869 -5.451014e-09 2.0296693e-08 -2.5945398e-08 -1.0704337e-08 -515.44869 0 414600 -515.44869 -515.44869 -4.5817487e-09 -5.8933053e-09 -2.5757606e-09 -5.2761802e-09 -515.44869 0 414635 -515.44869 -515.44869 -1.7802468e-09 -3.9811749e-09 -2.7329027e-09 1.3733372e-09 -515.44869 0 Loop time of 1.55516 on 1 procs for 957 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.443343758 -515.448690632 -515.448690632 Force two-norm initial, final = 1.101 4.44381e-12 Force max component initial, final = 1.04118 3.14682e-12 Final line search alpha, max atom move = 1 3.14682e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3728 | 1.3728 | 1.3728 | 0.0 | 88.28 Neigh | 0.03784 | 0.03784 | 0.03784 | 0.0 | 2.43 Comm | 0.044065 | 0.044065 | 0.044065 | 0.0 | 2.83 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.07 Other | | 0.09914 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414635 -515.5381 -515.5381 -349.73485 190.09387 -71.315167 -1167.9832 -515.5381 0 414700 -515.54256 -515.54256 -14.753292 -34.510385 34.062199 -43.811691 -515.54256 0 414800 -515.54266 -515.54266 -2.6568777 2.1357913 -10.293642 0.1872174 -515.54266 0 414900 -515.54266 -515.54266 2.5360909 0.60636707 3.5053468 3.4965588 -515.54266 0 415000 -515.54267 -515.54267 -0.45581983 -0.71854215 -0.29211957 -0.35679779 -515.54267 0 415100 -515.54267 -515.54267 -0.6066808 -0.87153747 0.018456574 -0.96696149 -515.54267 0 415200 -515.54267 -515.54267 0.012980518 -0.15043282 0.045483865 0.14389051 -515.54267 0 415300 -515.54267 -515.54267 0.22813366 0.13569859 0.5551192 -0.006416803 -515.54267 0 415400 -515.54267 -515.54267 -0.0013369876 -0.024749808 0.018767685 0.0019711602 -515.54267 0 415500 -515.54267 -515.54267 -2.0959027e-05 -0.00011020133 -2.827238e-05 7.5596625e-05 -515.54267 0 415600 -515.54267 -515.54267 -1.1014373e-07 1.364868e-08 -2.4720543e-07 -9.6874434e-08 -515.54267 0 415700 -515.54267 -515.54267 5.7829814e-09 3.5220738e-09 1.4709147e-10 1.3679779e-08 -515.54267 0 415781 -515.54267 -515.54267 -1.0759665e-09 -6.440004e-10 -1.235909e-09 -1.3479902e-09 -515.54267 0 Loop time of 2.39963 on 1 procs for 1146 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.538104656 -515.542665872 -515.542665872 Force two-norm initial, final = 0.980366 3.58467e-12 Force max component initial, final = 0.923336 1.06576e-12 Final line search alpha, max atom move = 1 1.06576e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0373 | 2.0373 | 2.0373 | 0.0 | 84.90 Neigh | 0.13272 | 0.13272 | 0.13272 | 0.0 | 5.53 Comm | 0.073263 | 0.073263 | 0.073263 | 0.0 | 3.05 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.05 Other | | 0.1549 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415781 -515.62473 -515.62473 -305.61438 191.73302 -97.357102 -1011.2191 -515.62473 0 415800 -515.62747 -515.62747 -16.306089 6.2291714 -97.686355 42.538918 -515.62747 0 415900 -515.62807 -515.62807 3.5699364 -0.21819638 9.880123 1.0478825 -515.62807 0 416000 -515.62808 -515.62808 -2.933194 -2.2352363 -5.2924802 -1.2718657 -515.62808 0 416100 -515.62808 -515.62808 -1.25512 -2.5305405 -0.083778136 -1.1510414 -515.62808 0 416200 -515.62808 -515.62808 0.072105728 0.080202476 0.039489093 0.096625615 -515.62808 0 416300 -515.62808 -515.62808 -0.0011345734 -0.0024088295 -0.0013928321 0.00039794135 -515.62808 0 416400 -515.62808 -515.62808 -8.430466e-05 -0.00020736032 -5.9988477e-05 1.4434818e-05 -515.62808 0 416500 -515.62808 -515.62808 -3.6898239e-05 -3.0286336e-05 1.5624458e-06 -8.1970826e-05 -515.62808 0 Loop time of 0.879855 on 1 procs for 719 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.624727449 -515.62807713 -515.62807713 Force two-norm initial, final = 0.853344 6.9265e-08 Force max component initial, final = 0.799173 6.4789e-08 Final line search alpha, max atom move = 1 6.4789e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74336 | 0.74336 | 0.74336 | 0.0 | 84.49 Neigh | 0.038059 | 0.038059 | 0.038059 | 0.0 | 4.33 Comm | 0.025962 | 0.025962 | 0.025962 | 0.0 | 2.95 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.09 Other | | 0.07156 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416500 -515.69139 -515.69139 -279.07691 54.94914 -107.57246 -784.6074 -515.69139 0 416600 -515.69323 -515.69323 -45.857288 -30.523909 -60.554928 -46.493027 -515.69323 0 416700 -515.69324 -515.69324 0.91599106 1.2343937 1.3762142 0.13736524 -515.69324 0 416800 -515.69324 -515.69324 0.88263097 1.0298318 0.6890559 0.92900517 -515.69324 0 416900 -515.69324 -515.69324 -0.031905251 -0.091138268 -0.03397736 0.029399874 -515.69324 0 417000 -515.69324 -515.69324 -0.0091737592 0.0024443727 -0.0093932657 -0.020572385 -515.69324 0 417100 -515.69324 -515.69324 0.0077959374 -0.003358203 0.010999041 0.015746975 -515.69324 0 417200 -515.69324 -515.69324 -0.001964838 -0.0010646709 -0.0023558134 -0.0024740298 -515.69324 0 417300 -515.69324 -515.69324 -1.7017796e-07 -3.0976613e-07 -3.4562831e-07 1.4486056e-07 -515.69324 0 417370 -515.69324 -515.69324 2.1032835e-09 2.1142868e-09 -1.3845242e-08 1.8040806e-08 -515.69324 0 Loop time of 1.73014 on 1 procs for 870 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.691394581 -515.693239106 -515.693239106 Force two-norm initial, final = 0.65341 1.81223e-11 Force max component initial, final = 0.61993 1.42552e-11 Final line search alpha, max atom move = 1 1.42552e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5029 | 1.5029 | 1.5029 | 0.0 | 86.86 Neigh | 0.042421 | 0.042421 | 0.042421 | 0.0 | 2.45 Comm | 0.031017 | 0.031017 | 0.031017 | 0.0 | 1.79 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.05 Other | | 0.1527 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417370 -515.7283 -515.7283 -147.20708 22.329977 -35.634025 -428.31718 -515.7283 0 417400 -515.72878 -515.72878 1.6683076 16.412948 -0.55397823 -10.854047 -515.72878 0 417500 -515.72883 -515.72883 3.6013194 4.7537937 5.5466579 0.50350669 -515.72883 0 417600 -515.72883 -515.72883 2.6137934 2.5818176 3.5299624 1.7296003 -515.72883 0 417700 -515.72883 -515.72883 1.2548374 1.4883571 1.8500186 0.42613651 -515.72883 0 417800 -515.72883 -515.72883 -0.7312726 -2.0302871 -1.0332315 0.86970077 -515.72883 0 417900 -515.72883 -515.72883 -0.0011638779 -0.65303294 0.059916548 0.58962476 -515.72883 0 418000 -515.72883 -515.72883 -0.59977108 -0.63669342 -0.4807772 -0.68184264 -515.72883 0 418100 -515.72883 -515.72883 -0.15139711 -0.10865936 -0.1324149 -0.21311708 -515.72883 0 418200 -515.72883 -515.72883 -0.0096877162 -0.0068885584 -0.01321453 -0.0089600605 -515.72883 0 418300 -515.72883 -515.72883 -9.0973857e-05 -7.9829931e-05 -0.00011640541 -7.6686232e-05 -515.72883 0 418400 -515.72883 -515.72883 -1.8836822e-06 -1.8673112e-06 -2.2143383e-06 -1.569397e-06 -515.72883 0 418500 -515.72883 -515.72883 -7.1823789e-09 1.9257014e-09 -2.8248004e-08 4.7751658e-09 -515.72883 0 418522 -515.72883 -515.72883 1.4409503e-09 2.8351282e-08 -6.7767365e-09 -1.7251694e-08 -515.72883 0 Loop time of 1.85646 on 1 procs for 1152 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.728298228 -515.728833635 -515.728833635 Force two-norm initial, final = 0.352782 2.82961e-11 Force max component initial, final = 0.338353 2.2393e-11 Final line search alpha, max atom move = 1 2.2393e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5815 | 1.5815 | 1.5815 | 0.0 | 85.19 Neigh | 0.02778 | 0.02778 | 0.02778 | 0.0 | 1.50 Comm | 0.05573 | 0.05573 | 0.05573 | 0.0 | 3.00 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.02 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.07 Other | | 0.1898 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418522 -515.73109 -515.73109 45.053991 32.884698 49.295823 52.981454 -515.73109 0 418600 -515.73118 -515.73118 0.10302679 2.8591687 -2.9364903 0.38640199 -515.73118 0 418700 -515.73118 -515.73118 -0.15614708 -0.03204355 -0.072667617 -0.36373007 -515.73118 0 418800 -515.73118 -515.73118 -0.046184911 -0.047868381 -0.041046662 -0.049639689 -515.73118 0 418867 -515.73118 -515.73118 -6.3215527e-05 -0.0012905358 0.00064366855 0.0004572207 -515.73118 0 Loop time of 0.660595 on 1 procs for 345 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.731089307 -515.731180601 -515.731180601 Force two-norm initial, final = 0.0736657 2.95819e-06 Force max component initial, final = 0.041849 1.0194e-06 Final line search alpha, max atom move = 1 1.0194e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56346 | 0.56346 | 0.56346 | 0.0 | 85.30 Neigh | 0.018664 | 0.018664 | 0.018664 | 0.0 | 2.83 Comm | 0.028368 | 0.028368 | 0.028368 | 0.0 | 4.29 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.06 Other | | 0.04966 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418867 -515.70106 -515.70106 141.65016 -81.086645 110.58024 395.45688 -515.70106 0 418900 -515.70169 -515.70169 28.567223 30.158113 5.1112849 50.432271 -515.70169 0 419000 -515.70173 -515.70173 4.8641449 1.422959 10.462385 2.7070903 -515.70173 0 419100 -515.70173 -515.70173 0.23090131 0.59631086 0.48855221 -0.39215914 -515.70173 0 419200 -515.70173 -515.70173 -0.076406521 0.015566713 0.020989386 -0.26577566 -515.70173 0 419300 -515.70173 -515.70173 0.0073353954 -0.0013444811 0.040177943 -0.016827276 -515.70173 0 419385 -515.70173 -515.70173 0.00028641797 0.00036135017 0.00023485109 0.00026305267 -515.70173 0 Loop time of 0.94284 on 1 procs for 518 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.7010567 -515.701730514 -515.701730514 Force two-norm initial, final = 0.352454 4.71191e-07 Force max component initial, final = 0.312376 2.85488e-07 Final line search alpha, max atom move = 1 2.85488e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83595 | 0.83595 | 0.83595 | 0.0 | 88.66 Neigh | 0.023301 | 0.023301 | 0.023301 | 0.0 | 2.47 Comm | 0.030595 | 0.030595 | 0.030595 | 0.0 | 3.24 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.06 Other | | 0.0523 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419385 -515.64435 -515.64435 171.99661 -246.61001 117.08962 645.51022 -515.64435 0 419400 -515.64589 -515.64589 -45.081817 -0.51163438 14.771109 -149.50492 -515.64589 0 419500 -515.64608 -515.64608 -1.0462597 11.434716 -10.549794 -4.023701 -515.64608 0 419600 -515.64608 -515.64608 -0.95805282 -1.3810998 -0.27551939 -1.2175392 -515.64608 0 419700 -515.64608 -515.64608 0.31510971 1.03359 -0.67162299 0.58336217 -515.64608 0 419800 -515.64608 -515.64608 0.096297881 0.065732062 0.15682957 0.06633201 -515.64608 0 419900 -515.64608 -515.64608 0.13070194 0.09986477 0.13245583 0.15978523 -515.64608 0 420000 -515.64608 -515.64608 0.00046372741 -0.0034931886 -0.00013725151 0.0050216224 -515.64608 0 420100 -515.64608 -515.64608 -0.00077290794 0.023918792 -0.018478034 -0.0077594816 -515.64608 0 420200 -515.64608 -515.64608 -1.5764594e-06 -4.5751706e-06 -5.3900947e-06 5.2358873e-06 -515.64608 0 420300 -515.64608 -515.64608 -4.2569386e-08 -1.8902357e-07 7.4629832e-08 -1.3314425e-08 -515.64608 0 420400 -515.64608 -515.64608 4.0177047e-09 -2.6415724e-08 2.7756345e-09 3.5693203e-08 -515.64608 0 420416 -515.64608 -515.64608 -2.7097379e-09 -3.4511266e-09 -3.9382731e-09 -7.3981401e-10 -515.64608 0 Loop time of 1.21639 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.644347492 -515.646079225 -515.646079225 Force two-norm initial, final = 0.588102 5.75116e-12 Force max component initial, final = 0.50995 3.11139e-12 Final line search alpha, max atom move = 1 3.11139e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0445 | 1.0445 | 1.0445 | 0.0 | 85.87 Neigh | 0.032792 | 0.032792 | 0.032792 | 0.0 | 2.70 Comm | 0.035286 | 0.035286 | 0.035286 | 0.0 | 2.90 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.08 Other | | 0.1025 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420416 -515.57081 -515.57081 151.23632 -445.33331 90.73831 808.30397 -515.57081 0 420500 -515.57349 -515.57349 -4.1883347 -3.8421859 -2.9663154 -5.7565027 -515.57349 0 420600 -515.5735 -515.5735 -0.17076153 0.46306568 -2.2733014 1.2979511 -515.5735 0 420700 -515.5735 -515.5735 0.040389639 1.0000872 -0.35354474 -0.52537352 -515.5735 0 420800 -515.5735 -515.5735 -0.025817896 0.15516369 -0.37245391 0.13983653 -515.5735 0 420900 -515.5735 -515.5735 0.2270859 0.067678453 0.063826297 0.54975296 -515.5735 0 421000 -515.5735 -515.5735 -0.0022811325 0.012069556 -0.00098891787 -0.017924036 -515.5735 0 421100 -515.5735 -515.5735 -0.0094910896 -0.0098826728 -0.01026428 -0.0083263158 -515.5735 0 421200 -515.5735 -515.5735 -3.537972e-05 -3.2194946e-05 -3.5012665e-05 -3.8931549e-05 -515.5735 0 421300 -515.5735 -515.5735 -1.2098369e-07 -1.0427524e-07 -1.4875647e-07 -1.0991936e-07 -515.5735 0 421400 -515.5735 -515.5735 1.998918e-09 -4.6255493e-10 2.8976683e-09 3.5616407e-09 -515.5735 0 421422 -515.5735 -515.5735 -9.4865274e-10 -1.4562191e-09 -4.6768311e-11 -1.3429708e-09 -515.5735 0 Loop time of 2.17928 on 1 procs for 1006 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.570808481 -515.573499654 -515.573499654 Force two-norm initial, final = 0.773432 2.42727e-12 Force max component initial, final = 0.638639 1.15097e-12 Final line search alpha, max atom move = 1 1.15097e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.861 | 1.861 | 1.861 | 0.0 | 85.40 Neigh | 0.051222 | 0.051222 | 0.051222 | 0.0 | 2.35 Comm | 0.10335 | 0.10335 | 0.10335 | 0.0 | 4.74 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.05 Other | | 0.1623 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421422 -515.51203 -515.51203 163.96285 -11.771287 -168.5985 672.25835 -515.51203 0 421500 -515.51349 -515.51349 3.3734143 32.150068 14.209757 -36.239582 -515.51349 0 421600 -515.5135 -515.5135 1.6023312 0.38029798 1.8092314 2.6174643 -515.5135 0 421700 -515.5135 -515.5135 1.8919316 1.5166866 2.4940359 1.6650723 -515.5135 0 421800 -515.5135 -515.5135 0.034292245 0.33946058 -0.15367865 -0.0829052 -515.5135 0 421900 -515.5135 -515.5135 -0.0034254642 -0.0059201027 0.0052414247 -0.0095977147 -515.5135 0 422000 -515.5135 -515.5135 -0.00016979428 -0.00019720295 -0.00016376548 -0.00014841443 -515.5135 0 422100 -515.5135 -515.5135 -1.0745895e-06 1.468473e-07 -5.2074115e-06 1.8367956e-06 -515.5135 0 422180 -515.5135 -515.5135 1.3983281e-06 1.8977405e-07 3.1129024e-06 8.9230783e-07 -515.5135 0 Loop time of 1.65434 on 1 procs for 758 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.512026438 -515.513500994 -515.513500994 Force two-norm initial, final = 0.575396 2.66801e-09 Force max component initial, final = 0.531222 2.46033e-09 Final line search alpha, max atom move = 1 2.46033e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4038 | 1.4038 | 1.4038 | 0.0 | 84.85 Neigh | 0.042062 | 0.042062 | 0.042062 | 0.0 | 2.54 Comm | 0.091305 | 0.091305 | 0.091305 | 0.0 | 5.52 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.05 Other | | 0.1162 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422180 -515.42411 -515.42411 241.68344 -437.38907 97.080692 1065.3587 -515.42411 0 422200 -515.42777 -515.42777 -49.679476 50.489215 -8.1014138 -191.42623 -515.42777 0 422300 -515.42818 -515.42818 0.18257117 0.25631322 1.2818909 -0.99049064 -515.42818 0 422400 -515.42818 -515.42818 -0.5506213 0.35251312 -2.4592463 0.45486925 -515.42818 0 422500 -515.42818 -515.42818 0.19850017 -0.041398553 -0.074674361 0.71157343 -515.42818 0 422600 -515.42818 -515.42818 -0.083107462 -0.099814681 -0.034477866 -0.11502984 -515.42818 0 422700 -515.42818 -515.42818 -0.00064832144 0.0019488775 -0.00092828424 -0.0029655576 -515.42818 0 422800 -515.42818 -515.42818 -4.8649098e-05 0.00013426218 -0.00022921616 -5.0993318e-05 -515.42818 0 422900 -515.42818 -515.42818 1.5994714e-05 2.7055339e-05 3.2394341e-05 -1.1465538e-05 -515.42818 0 423000 -515.42818 -515.42818 -2.0101755e-07 -2.4321744e-07 -2.0827076e-07 -1.5156444e-07 -515.42818 0 423100 -515.42818 -515.42818 1.6035328e-09 1.2035899e-08 8.7761997e-09 -1.6001501e-08 -515.42818 0 423117 -515.42818 -515.42818 2.9168997e-09 3.2663096e-09 2.9490423e-09 2.5353472e-09 -515.42818 0 Loop time of 1.46279 on 1 procs for 937 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.424113287 -515.428177787 -515.428177787 Force two-norm initial, final = 0.961943 4.68358e-12 Force max component initial, final = 0.841965 2.58251e-12 Final line search alpha, max atom move = 1 2.58251e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2804 | 1.2804 | 1.2804 | 0.0 | 87.53 Neigh | 0.03766 | 0.03766 | 0.03766 | 0.0 | 2.57 Comm | 0.049501 | 0.049501 | 0.049501 | 0.0 | 3.38 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.07 Other | | 0.09402 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423117 -515.3405 -515.3405 312.90573 -309.72363 130.92898 1117.5118 -515.3405 0 423200 -515.34467 -515.34467 -5.7788116 1.0231416 -22.649189 4.2896131 -515.34467 0 423300 -515.34467 -515.34467 0.11429587 0.0045502927 0.21781806 0.12051925 -515.34467 0 423400 -515.34467 -515.34467 0.27634348 0.81019057 0.34527964 -0.32643978 -515.34467 0 423500 -515.34467 -515.34467 -0.0090959721 0.057954272 -0.20112666 0.11588447 -515.34467 0 423600 -515.34467 -515.34467 0.0027368799 0.019471709 -0.01852183 0.0072607607 -515.34467 0 423700 -515.34467 -515.34467 1.3695981e-05 5.6848693e-06 -1.4539655e-05 4.994273e-05 -515.34467 0 423800 -515.34467 -515.34467 3.99534e-06 6.002452e-06 8.9636853e-06 -2.9801172e-06 -515.34467 0 423890 -515.34467 -515.34467 -3.1625729e-07 -4.9715663e-07 -2.2171149e-07 -2.2990376e-07 -515.34467 0 Loop time of 1.35294 on 1 procs for 773 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.340501036 -515.34467255 -515.34467255 Force two-norm initial, final = 0.971027 4.69214e-10 Force max component initial, final = 0.883367 3.93156e-10 Final line search alpha, max atom move = 1 3.93156e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1895 | 1.1895 | 1.1895 | 0.0 | 87.92 Neigh | 0.027866 | 0.027866 | 0.027866 | 0.0 | 2.06 Comm | 0.028892 | 0.028892 | 0.028892 | 0.0 | 2.14 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.07 Other | | 0.1057 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423890 -515.26519 -515.26519 307.32273 -303.98398 153.68656 1072.2656 -515.26519 0 423900 -515.26814 -515.26814 11.271307 354.67045 -47.169931 -273.6866 -515.26814 0 424000 -515.26883 -515.26883 -4.9197354 -7.4736649 -3.9319128 -3.3536285 -515.26883 0 424100 -515.26883 -515.26883 -2.3589308 -3.6701963 -1.1463718 -2.2602244 -515.26883 0 424200 -515.26884 -515.26884 -0.0094598976 -0.0078169159 0.007009776 -0.027572553 -515.26884 0 424300 -515.26884 -515.26884 -0.0014480287 -9.0542292e-05 0.00010297663 -0.0043565204 -515.26884 0 424400 -515.26884 -515.26884 -2.9912249e-07 -9.5700655e-06 3.6092395e-06 5.0634586e-06 -515.26884 0 424461 -515.26884 -515.26884 1.865888e-08 -1.5289351e-08 -1.1551871e-07 1.8678471e-07 -515.26884 0 Loop time of 1.32037 on 1 procs for 571 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.265188025 -515.268835009 -515.268835009 Force two-norm initial, final = 0.932487 1.77269e-10 Force max component initial, final = 0.84782 1.47675e-10 Final line search alpha, max atom move = 1 1.47675e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0896 | 1.0896 | 1.0896 | 0.0 | 82.53 Neigh | 0.052207 | 0.052207 | 0.052207 | 0.0 | 3.95 Comm | 0.051177 | 0.051177 | 0.051177 | 0.0 | 3.88 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.05 Other | | 0.1266 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424461 -515.20019 -515.20019 276.61603 -309.93412 171.57786 968.20435 -515.20019 0 424500 -515.20289 -515.20289 -36.553761 24.783439 -68.880945 -65.563776 -515.20289 0 424600 -515.20301 -515.20301 -10.142689 -7.9834935 -15.503792 -6.9407825 -515.20301 0 424700 -515.20302 -515.20302 -0.17312619 -0.22076003 -0.099902762 -0.19871577 -515.20302 0 424800 -515.20302 -515.20302 0.00055917349 0.00034872059 0.0010709633 0.00025783659 -515.20302 0 424891 -515.20302 -515.20302 4.4568776e-08 8.3352414e-08 3.9529148e-08 1.0824765e-08 -515.20302 0 Loop time of 0.695569 on 1 procs for 430 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.20018926 -515.203016842 -515.203016842 Force two-norm initial, final = 0.850335 1.19993e-10 Force max component initial, final = 0.765737 6.59475e-11 Final line search alpha, max atom move = 1 6.59475e-11 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55307 | 0.55307 | 0.55307 | 0.0 | 79.51 Neigh | 0.047639 | 0.047639 | 0.047639 | 0.0 | 6.85 Comm | 0.028741 | 0.028741 | 0.028741 | 0.0 | 4.13 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.06 Other | | 0.0656 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424891 -515.14795 -515.14795 286.13656 -175.27139 189.05643 844.62463 -515.14795 0 424900 -515.14943 -515.14943 200.56152 636.44027 49.363011 -84.118719 -515.14943 0 425000 -515.14997 -515.14997 -0.78274495 -1.2697925 7.3221699 -8.4006123 -515.14997 0 425100 -515.14997 -515.14997 0.26382316 1.2593918 -0.56307412 0.095151837 -515.14997 0 425200 -515.14997 -515.14997 0.42045589 0.54079308 -0.17684751 0.89742211 -515.14997 0 425300 -515.14997 -515.14997 -0.0028931976 0.026277938 -0.0001335835 -0.034823948 -515.14997 0 425400 -515.14997 -515.14997 0.00036793119 -0.00032594362 0.0035024694 -0.0020727323 -515.14997 0 425500 -515.14997 -515.14997 0.00011484813 0.00020395778 7.9601836e-05 6.0984784e-05 -515.14997 0 425600 -515.14997 -515.14997 5.3062469e-08 1.4372417e-07 -1.1573573e-08 2.7036808e-08 -515.14997 0 425700 -515.14997 -515.14997 9.9019148e-09 1.3871566e-09 6.9477535e-09 2.1370834e-08 -515.14997 0 425800 -515.14997 -515.14997 2.4070265e-09 8.1144204e-09 -2.0982957e-09 1.2049548e-09 -515.14997 0 425801 -515.14997 -515.14997 3.9832963e-09 -2.2016785e-09 1.552071e-08 -1.3691422e-09 -515.14997 0 Loop time of 1.95869 on 1 procs for 910 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.147953466 -515.149970438 -515.149970438 Force two-norm initial, final = 0.726279 1.33363e-11 Force max component initial, final = 0.668159 1.22801e-11 Final line search alpha, max atom move = 1 1.22801e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6603 | 1.6603 | 1.6603 | 0.0 | 84.77 Neigh | 0.025387 | 0.025387 | 0.025387 | 0.0 | 1.30 Comm | 0.044588 | 0.044588 | 0.044588 | 0.0 | 2.28 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.05 Other | | 0.2272 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425801 -515.11041 -515.11041 276.43449 -60.794771 196.26199 693.83627 -515.11041 0 425900 -515.11164 -515.11164 -2.6386816 -0.89029852 6.5845817 -13.610328 -515.11164 0 426000 -515.11165 -515.11165 0.57548199 1.7804309 -3.135286 3.0813011 -515.11165 0 426100 -515.11165 -515.11165 -0.55283752 -1.8010302 0.13635628 0.0061613455 -515.11165 0 426200 -515.11165 -515.11165 -0.43495761 -0.49364248 -0.46660743 -0.34462291 -515.11165 0 426300 -515.11165 -515.11165 0.020210776 0.00016777294 0.12024174 -0.059777184 -515.11165 0 426400 -515.11165 -515.11165 0.0022011925 0.0018691025 0.0020423002 0.0026921749 -515.11165 0 426500 -515.11165 -515.11165 -4.4314106e-05 -4.6378893e-05 -9.9998703e-05 1.3435279e-05 -515.11165 0 426600 -515.11165 -515.11165 5.1569412e-09 -2.3400439e-08 -8.9172585e-10 3.9762988e-08 -515.11165 0 426602 -515.11165 -515.11165 1.7381499e-07 1.0289152e-07 1.8587116e-07 2.3268229e-07 -515.11165 0 Loop time of 1.00606 on 1 procs for 801 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.110406824 -515.111646697 -515.111646697 Force two-norm initial, final = 0.591788 2.74329e-10 Force max component initial, final = 0.549005 1.84113e-10 Final line search alpha, max atom move = 1 1.84113e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86902 | 0.86902 | 0.86902 | 0.0 | 86.38 Neigh | 0.031366 | 0.031366 | 0.031366 | 0.0 | 3.12 Comm | 0.027375 | 0.027375 | 0.027375 | 0.0 | 2.72 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.08 Other | | 0.0773 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 59 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426602 -515.08775 -515.08775 222.24418 -5.9108247 154.29717 518.34618 -515.08775 0 426700 -515.08833 -515.08833 -0.2541252 0.48467974 0.0068421018 -1.2538974 -515.08833 0 426800 -515.08833 -515.08833 0.31708533 1.8503835 -0.84434007 -0.054787462 -515.08833 0 426900 -515.08833 -515.08833 0.22677422 -0.13361239 1.8260352 -1.0121001 -515.08833 0 427000 -515.08833 -515.08833 -0.0035697697 0.030177507 -0.031987041 -0.0088997755 -515.08833 0 427100 -515.08833 -515.08833 0.00021397693 0.00052822474 -0.00087709375 0.00099079981 -515.08833 0 427200 -515.08833 -515.08833 2.6174948e-05 0.00025264614 0.00014291593 -0.00031703723 -515.08833 0 427300 -515.08833 -515.08833 5.1673461e-06 -2.4081902e-06 1.1878361e-05 6.0318672e-06 -515.08833 0 427400 -515.08833 -515.08833 1.0545633e-08 1.2844696e-08 2.306956e-09 1.6485248e-08 -515.08833 0 427500 -515.08833 -515.08833 1.2800189e-08 -1.2516479e-08 2.2129596e-08 2.8787449e-08 -515.08833 0 427528 -515.08833 -515.08833 2.7192768e-09 5.5662008e-09 -8.7084366e-09 1.1300066e-08 -515.08833 0 Loop time of 1.7864 on 1 procs for 926 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.087751912 -515.088334641 -515.088334641 Force two-norm initial, final = 0.438457 1.35704e-11 Force max component initial, final = 0.410236 8.94334e-12 Final line search alpha, max atom move = 1 8.94334e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5946 | 1.5946 | 1.5946 | 0.0 | 89.27 Neigh | 0.035309 | 0.035309 | 0.035309 | 0.0 | 1.98 Comm | 0.036031 | 0.036031 | 0.036031 | 0.0 | 2.02 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.06 Other | | 0.1192 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427528 -515.07954 -515.07954 171.52367 79.557252 94.559792 340.45398 -515.07954 0 427600 -515.07971 -515.07971 4.802274 7.6406853 -9.0021439 15.76828 -515.07971 0 427700 -515.07972 -515.07972 2.5517176 4.3177821 0.68670128 2.6506696 -515.07972 0 427800 -515.07972 -515.07972 0.84587083 -0.12629795 1.3319313 1.3319791 -515.07972 0 427900 -515.07972 -515.07972 0.068761728 0.10400491 -0.001573543 0.10385381 -515.07972 0 428000 -515.07972 -515.07972 0.015429669 0.016040175 0.02946477 0.00078406279 -515.07972 0 428009 -515.07972 -515.07972 0.006281633 -0.0051040557 0.013671115 0.01027784 -515.07972 0 Loop time of 0.856399 on 1 procs for 481 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.079541535 -515.079718664 -515.079718664 Force two-norm initial, final = 0.289918 1.42433e-05 Force max component initial, final = 0.269492 1.08228e-05 Final line search alpha, max atom move = 1 1.08228e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73598 | 0.73598 | 0.73598 | 0.0 | 85.94 Neigh | 0.023395 | 0.023395 | 0.023395 | 0.0 | 2.73 Comm | 0.020649 | 0.020649 | 0.020649 | 0.0 | 2.41 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.07 Other | | 0.07558 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428009 -515.08505 -515.08505 29.817524 114.65371 -17.75936 -7.4417765 -515.08505 0 428100 -515.0851 -515.0851 1.8175172 2.3326393 1.4613079 1.6586043 -515.0851 0 428200 -515.0851 -515.0851 -0.11561839 -0.4768383 -0.12454429 0.25452742 -515.0851 0 428300 -515.0851 -515.0851 -0.2844349 -0.022301172 -0.35297337 -0.47803016 -515.0851 0 428400 -515.0851 -515.0851 -0.079004318 -0.19023697 -0.093678265 0.046902278 -515.0851 0 428500 -515.0851 -515.0851 0.012570316 0.10758794 -0.045393091 -0.024483904 -515.0851 0 428600 -515.0851 -515.0851 0.0014732776 0.01098205 0.0077667184 -0.014328936 -515.0851 0 428700 -515.0851 -515.0851 0.00019503228 0.00033803448 0.00028519951 -3.8137164e-05 -515.0851 0 428800 -515.0851 -515.0851 -7.2168091e-09 4.9879602e-08 7.3229266e-09 -7.8852955e-08 -515.0851 0 428852 -515.0851 -515.0851 3.2650014e-09 7.1345437e-10 -2.2052361e-11 9.1036022e-09 -515.0851 0 Loop time of 1.37243 on 1 procs for 843 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.08504645 -515.085100181 -515.085100181 Force two-norm initial, final = 0.0974289 1.53667e-11 Force max component initial, final = 0.090767 7.2071e-12 Final line search alpha, max atom move = 1 7.2071e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2057 | 1.2057 | 1.2057 | 0.0 | 87.85 Neigh | 0.014451 | 0.014451 | 0.014451 | 0.0 | 1.05 Comm | 0.033265 | 0.033265 | 0.033265 | 0.0 | 2.42 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.07 Other | | 0.1178 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428852 -515.10274 -515.10274 -33.980798 163.01957 -85.235201 -179.72676 -515.10274 0 428900 -515.10299 -515.10299 0.26193093 6.7108139 2.8579492 -8.7829703 -515.10299 0 429000 -515.103 -515.103 0.99248961 0.24138934 1.5476255 1.188454 -515.103 0 429100 -515.103 -515.103 -0.45245762 -2.0470793 0.73782043 -0.048113934 -515.103 0 429200 -515.103 -515.103 -7.9860658e-05 -0.025788039 0.028740942 -0.0031924849 -515.103 0 429211 -515.103 -515.103 -0.003196 -0.034885839 0.047874445 -0.022576607 -515.103 0 Loop time of 0.537373 on 1 procs for 359 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.10274053 -515.102998643 -515.102998643 Force two-norm initial, final = 0.218154 5.08137e-05 Force max component initial, final = 0.142285 3.79014e-05 Final line search alpha, max atom move = 1 3.79014e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45708 | 0.45708 | 0.45708 | 0.0 | 85.06 Neigh | 0.01694 | 0.01694 | 0.01694 | 0.0 | 3.15 Comm | 0.0155 | 0.0155 | 0.0155 | 0.0 | 2.88 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.08 Other | | 0.04732 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25043 ave 25043 max 25043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25043 Ave neighs/atom = 215.888 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429211 -515.13231 -515.13231 -123.40093 185.831 -123.54223 -432.49156 -515.13231 0 429300 -515.13307 -515.13307 0.52543753 4.0019194 -7.2662172 4.8406104 -515.13307 0 429400 -515.13308 -515.13308 -1.011248 -0.47688783 -2.023308 -0.53354824 -515.13308 0 429500 -515.13308 -515.13308 0.38088415 0.47353515 -0.2784003 0.94751759 -515.13308 0 429596 -515.13308 -515.13308 0.042974629 0.061106618 0.022786188 0.04503108 -515.13308 0 Loop time of 0.572085 on 1 procs for 385 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.132311887 -515.133076444 -515.133076444 Force two-norm initial, final = 0.406618 6.76716e-05 Force max component initial, final = 0.342379 4.83658e-05 Final line search alpha, max atom move = 1 4.83658e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48346 | 0.48346 | 0.48346 | 0.0 | 84.51 Neigh | 0.023275 | 0.023275 | 0.023275 | 0.0 | 4.07 Comm | 0.016359 | 0.016359 | 0.016359 | 0.0 | 2.86 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.09 Other | | 0.04839 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429596 -515.17456 -515.17456 -178.15262 218.96494 -119.37569 -634.04711 -515.17456 0 429600 -515.17561 -515.17561 146.0989 393.05685 346.78384 -301.54399 -515.17561 0 429700 -515.17609 -515.17609 -5.9655937 -1.4361752 -10.009055 -6.4515504 -515.17609 0 429800 -515.17609 -515.17609 -1.8607525 -2.3698106 -1.6677427 -1.5447041 -515.17609 0 429900 -515.17609 -515.17609 -0.19719621 -0.97902389 -0.11435114 0.50178641 -515.17609 0 430000 -515.17609 -515.17609 0.013212472 0.04293562 0.021117291 -0.024415495 -515.17609 0 430100 -515.17609 -515.17609 -0.00036649957 0.0002217537 -0.0044745832 0.0031533308 -515.17609 0 430200 -515.17609 -515.17609 -3.6031757e-06 3.4724485e-06 -5.4976894e-06 -8.7842863e-06 -515.17609 0 430300 -515.17609 -515.17609 -6.0641972e-08 -2.2408208e-06 1.3536955e-06 7.0519941e-07 -515.17609 0 430400 -515.17609 -515.17609 5.3736531e-09 3.4412077e-09 6.5669269e-09 6.1128249e-09 -515.17609 0 430459 -515.17609 -515.17609 7.6329343e-09 1.3018904e-08 7.5707927e-09 2.3091067e-09 -515.17609 0 Loop time of 1.6738 on 1 procs for 863 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.174564523 -515.176090911 -515.176090911 Force two-norm initial, final = 0.567085 1.22685e-11 Force max component initial, final = 0.501889 1.03028e-11 Final line search alpha, max atom move = 1 1.03028e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4331 | 1.4331 | 1.4331 | 0.0 | 85.62 Neigh | 0.059333 | 0.059333 | 0.059333 | 0.0 | 3.54 Comm | 0.036082 | 0.036082 | 0.036082 | 0.0 | 2.16 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.06 Other | | 0.1441 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430459 -515.22971 -515.22971 -256.7808 234.95886 -102.97941 -902.32183 -515.22971 0 430500 -515.23212 -515.23212 -31.292244 31.214102 -99.794251 -25.296584 -515.23212 0 430600 -515.23228 -515.23228 -2.0300984 -7.9907736 -22.915077 24.815555 -515.23228 0 430700 -515.23228 -515.23228 8.405776 14.777222 7.1859379 3.2541682 -515.23228 0 430800 -515.23228 -515.23228 0.0026117529 -2.9563701 3.3083684 -0.34416305 -515.23228 0 430900 -515.23229 -515.23229 -0.018419214 0.18846811 -0.22567212 -0.018053637 -515.23229 0 431000 -515.23229 -515.23229 -0.02510128 0.15332386 -0.14915641 -0.079471282 -515.23229 0 431003 -515.23229 -515.23229 -0.050712834 0.044026538 -0.12700416 -0.069160875 -515.23229 0 Loop time of 1.04505 on 1 procs for 544 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.229709913 -515.232285734 -515.232285734 Force two-norm initial, final = 0.773398 0.000134031 Force max component initial, final = 0.714131 0.000100498 Final line search alpha, max atom move = 1 0.000100498 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86188 | 0.86188 | 0.86188 | 0.0 | 82.47 Neigh | 0.070435 | 0.070435 | 0.070435 | 0.0 | 6.74 Comm | 0.02654 | 0.02654 | 0.02654 | 0.0 | 2.54 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.06 Other | | 0.08536 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431003 -515.29662 -515.29662 -276.64627 253.95855 -72.29919 -1011.5982 -515.29662 0 431100 -515.30009 -515.30009 5.749845 3.8017325 6.0936861 7.3541163 -515.30009 0 431200 -515.3001 -515.3001 0.6144252 -1.6564706 1.3929335 2.1068127 -515.3001 0 431300 -515.3001 -515.3001 -0.85432971 -1.673171 -1.4159553 0.52613714 -515.3001 0 431400 -515.3001 -515.3001 -0.01549877 -0.077773733 -0.075691953 0.10696937 -515.3001 0 431500 -515.3001 -515.3001 0.055024531 0.30673748 -0.0333813 -0.10828259 -515.3001 0 431600 -515.3001 -515.3001 0.38779815 0.57985517 0.27036478 0.31317451 -515.3001 0 431615 -515.3001 -515.3001 -0.025376932 -0.027096143 -0.062820758 0.013786105 -515.3001 0 Loop time of 0.980592 on 1 procs for 612 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.296622282 -515.300101503 -515.300101503 Force two-norm initial, final = 0.86339 0.000109169 Force max component initial, final = 0.800435 4.96958e-05 Final line search alpha, max atom move = 1 4.96958e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8342 | 0.8342 | 0.8342 | 0.0 | 85.07 Neigh | 0.042376 | 0.042376 | 0.042376 | 0.0 | 4.32 Comm | 0.026207 | 0.026207 | 0.026207 | 0.0 | 2.67 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.07 Other | | 0.07696 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431615 -515.37386 -515.37386 -336.34918 201.47584 -85.996726 -1124.5267 -515.37386 0 431700 -515.37789 -515.37789 -10.670939 -26.915664 -0.0075332072 -5.0896211 -515.37789 0 431800 -515.378 -515.378 0.74426183 -1.0116302 1.0555279 2.1888877 -515.378 0 431900 -515.378 -515.378 -0.52813376 -0.47132222 -2.3237897 1.2107106 -515.378 0 432000 -515.378 -515.378 -0.84137541 -1.2235728 0.092460566 -1.393014 -515.378 0 432100 -515.378 -515.378 0.0089781426 0.045176125 0.0055808016 -0.023822499 -515.378 0 432200 -515.378 -515.378 0.054944798 0.036780286 0.084765777 0.04328833 -515.378 0 432300 -515.378 -515.378 -0.00069990254 0.0015791601 -0.00079023109 -0.0028886366 -515.378 0 432400 -515.378 -515.378 -5.5891578e-05 -5.8783184e-05 -5.2554719e-05 -5.6336831e-05 -515.378 0 432500 -515.378 -515.378 1.9175871e-08 1.9214959e-08 3.3005707e-08 5.3069456e-09 -515.378 0 432557 -515.378 -515.378 2.6623986e-09 -1.3319298e-08 2.8101775e-09 1.8496316e-08 -515.378 0 Loop time of 1.41168 on 1 procs for 942 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.373860264 -515.377996659 -515.377996659 Force two-norm initial, final = 0.946077 1.85664e-11 Force max component initial, final = 0.88955 1.46328e-11 Final line search alpha, max atom move = 1 1.46328e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1926 | 1.1926 | 1.1926 | 0.0 | 84.48 Neigh | 0.052839 | 0.052839 | 0.052839 | 0.0 | 3.74 Comm | 0.038956 | 0.038956 | 0.038956 | 0.0 | 2.76 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.08 Other | | 0.1259 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432557 -515.45751 -515.45751 -329.83087 262.20394 -95.759326 -1155.9372 -515.45751 0 432600 -515.46174 -515.46174 -89.855182 -207.76655 -46.907625 -14.891371 -515.46174 0 432700 -515.46192 -515.46192 -0.12857278 0.20870815 -1.2573056 0.66287913 -515.46192 0 432800 -515.46192 -515.46192 -1.2333472 -1.5583395 -0.50768962 -1.6340124 -515.46192 0 432900 -515.46192 -515.46192 -0.036515243 -0.39868043 0.46816995 -0.17903524 -515.46192 0 433000 -515.46192 -515.46192 0.059037953 0.044386119 -0.43030927 0.56303701 -515.46192 0 433100 -515.46192 -515.46192 -0.010218083 -0.0087543461 0.031948417 -0.05384832 -515.46192 0 433200 -515.46192 -515.46192 0.2829178 0.40192377 0.019154313 0.42767532 -515.46192 0 433300 -515.46192 -515.46192 0.23966392 0.28015479 -0.075791881 0.51462885 -515.46192 0 433345 -515.46192 -515.46192 -0.034090799 -0.018538313 -0.15046162 0.066727539 -515.46192 0 Loop time of 1.15857 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.457508803 -515.46192206 -515.46192206 Force two-norm initial, final = 0.979895 0.000131313 Force max component initial, final = 0.914125 0.000118955 Final line search alpha, max atom move = 1 0.000118955 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97213 | 0.97213 | 0.97213 | 0.0 | 83.91 Neigh | 0.047731 | 0.047731 | 0.047731 | 0.0 | 4.12 Comm | 0.034373 | 0.034373 | 0.034373 | 0.0 | 2.97 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.08 Other | | 0.1032 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433345 -515.54205 -515.54205 -332.7442 246.59208 -147.67036 -1097.1543 -515.54205 0 433400 -515.54585 -515.54585 27.464213 138.6383 -63.980105 7.7344436 -515.54585 0 433500 -515.54602 -515.54602 -5.2112391 -4.1428978 -6.9877886 -4.5030307 -515.54602 0 433600 -515.54602 -515.54602 2.6868428 1.1735457 2.0988596 4.7881232 -515.54602 0 433700 -515.54602 -515.54602 0.067321311 0.091537715 0.016831782 0.093594435 -515.54602 0 433800 -515.54602 -515.54602 0.051178525 0.070969339 0.021686929 0.060879306 -515.54602 0 433900 -515.54602 -515.54602 0.12941264 0.20438176 0.096610633 0.08724553 -515.54602 0 434000 -515.54602 -515.54602 0.06673718 0.025614415 0.10337959 0.071217533 -515.54602 0 434100 -515.54602 -515.54602 -0.0079028522 -0.011058938 0.015862717 -0.028512337 -515.54602 0 434200 -515.54602 -515.54602 -0.0031890482 -0.0078009576 -0.0042065498 0.0024403627 -515.54602 0 434300 -515.54602 -515.54602 -0.013385524 -0.015772102 -0.017034578 -0.0073498922 -515.54602 0 434326 -515.54602 -515.54602 -0.0033519259 -0.0067593051 -0.0056520556 0.0023555829 -515.54602 0 Loop time of 1.59034 on 1 procs for 981 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.542049598 -515.546024897 -515.546024897 Force two-norm initial, final = 0.934165 1.00897e-05 Force max component initial, final = 0.867372 5.3412e-06 Final line search alpha, max atom move = 1 5.3412e-06 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3144 | 1.3144 | 1.3144 | 0.0 | 82.65 Neigh | 0.10175 | 0.10175 | 0.10175 | 0.0 | 6.40 Comm | 0.043559 | 0.043559 | 0.043559 | 0.0 | 2.74 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.08 Other | | 0.1291 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434326 -515.61984 -515.61984 -331.9908 180.57301 -205.97139 -970.57403 -515.61984 0 434400 -515.6227 -515.6227 73.122964 76.524497 52.985152 89.859244 -515.6227 0 434500 -515.62276 -515.62276 0.34669449 1.1414834 1.9717802 -2.0731802 -515.62276 0 434600 -515.62276 -515.62276 1.1836771 1.1738202 -1.7844746 4.1616858 -515.62276 0 434700 -515.62276 -515.62276 -0.0073920321 -0.004937321 0.012771901 -0.030010677 -515.62276 0 434800 -515.62276 -515.62276 -0.035263315 -0.036116947 -0.049874217 -0.019798781 -515.62276 0 434873 -515.62276 -515.62276 -0.00026441213 -0.0020537294 0.00082565489 0.00043483809 -515.62276 0 Loop time of 1.08248 on 1 procs for 547 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619843893 -515.622760643 -515.622760643 Force two-norm initial, final = 0.828541 4.19131e-06 Force max component initial, final = 0.767077 1.62245e-06 Final line search alpha, max atom move = 1 1.62245e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85221 | 0.85221 | 0.85221 | 0.0 | 78.73 Neigh | 0.10544 | 0.10544 | 0.10544 | 0.0 | 9.74 Comm | 0.032322 | 0.032322 | 0.032322 | 0.0 | 2.99 Output | 0.004082 | 0.004082 | 0.004082 | 0.0 | 0.38 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.06 Other | | 0.08778 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434873 -515.67852 -515.67852 -286.70847 63.569657 -194.29323 -729.40183 -515.67852 0 434900 -515.67995 -515.67995 -19.924804 4.9728847 5.2480413 -69.995338 -515.67995 0 435000 -515.68005 -515.68005 -4.5961936 3.7390772 -8.7786529 -8.7490052 -515.68005 0 435100 -515.68005 -515.68005 -0.4831441 -1.6528342 1.5730927 -1.3696907 -515.68005 0 435200 -515.68005 -515.68005 1.5555069 1.0041573 1.070104 2.5922594 -515.68005 0 435300 -515.68005 -515.68005 0.049768422 0.050372541 0.033256887 0.065675839 -515.68005 0 435400 -515.68005 -515.68005 0.00018162879 -0.00082527231 0.0001827975 0.0011873612 -515.68005 0 435500 -515.68005 -515.68005 2.210919e-05 -5.6800059e-05 0.00013908513 -1.59575e-05 -515.68005 0 435600 -515.68005 -515.68005 9.934908e-08 2.4040594e-07 -2.4954609e-08 8.2595907e-08 -515.68005 0 435604 -515.68005 -515.68005 -7.5372835e-07 2.1388126e-06 -4.3008513e-06 -9.9146402e-08 -515.68005 0 Loop time of 1.31179 on 1 procs for 731 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678521944 -515.680050667 -515.680050667 Force two-norm initial, final = 0.620249 3.9037e-09 Force max component initial, final = 0.576326 3.39783e-09 Final line search alpha, max atom move = 1 3.39783e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0816 | 1.0816 | 1.0816 | 0.0 | 82.45 Neigh | 0.10347 | 0.10347 | 0.10347 | 0.0 | 7.89 Comm | 0.032631 | 0.032631 | 0.032631 | 0.0 | 2.49 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.06 Other | | 0.09307 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435604 -515.70786 -515.70786 -142.37401 33.847771 -117.60654 -343.36326 -515.70786 0 435700 -515.7082 -515.7082 1.1776891 1.3003697 2.0055199 0.22717778 -515.7082 0 435800 -515.7082 -515.7082 1.2879914 1.3677354 -1.4402812 3.9365199 -515.7082 0 435900 -515.7082 -515.7082 0.10958946 0.83081381 -1.1051532 0.60310777 -515.7082 0 436000 -515.7082 -515.7082 0.64113588 1.0438606 1.6583263 -0.77877929 -515.7082 0 436100 -515.7082 -515.7082 0.26953829 0.15213314 -0.58979357 1.2462753 -515.7082 0 436200 -515.7082 -515.7082 0.15507704 0.13967035 0.076727577 0.24883321 -515.7082 0 436300 -515.7082 -515.7082 0.014196981 -0.011203468 0.024192899 0.029601512 -515.7082 0 436400 -515.7082 -515.7082 3.7885763e-05 0.00014007017 -8.1147626e-05 5.4734749e-05 -515.7082 0 436500 -515.7082 -515.7082 1.4574448e-08 -8.3851945e-07 1.0051908e-06 -1.2294802e-07 -515.7082 0 436600 -515.7082 -515.7082 -2.6621749e-08 9.0480059e-09 2.5010013e-08 -1.1392326e-07 -515.7082 0 436653 -515.7082 -515.7082 -8.6136602e-09 6.3501822e-09 -1.1583251e-08 -2.0607912e-08 -515.7082 0 Loop time of 1.53062 on 1 procs for 1049 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70785992 -515.708199292 -515.708199292 Force two-norm initial, final = 0.297439 2.21222e-11 Force max component initial, final = 0.271249 1.628e-11 Final line search alpha, max atom move = 1 1.628e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3526 | 1.3526 | 1.3526 | 0.0 | 88.37 Neigh | 0.017308 | 0.017308 | 0.017308 | 0.0 | 1.13 Comm | 0.053933 | 0.053933 | 0.053933 | 0.0 | 3.52 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.11 Other | | 0.1049 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 27 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436653 -515.70297 -515.70297 53.040436 68.293907 -28.743901 119.5713 -515.70297 0 436700 -515.70312 -515.70312 2.2265118 0.56699439 4.0116669 2.1008742 -515.70312 0 436800 -515.70312 -515.70312 -3.2122279 0.1063055 -2.2663098 -7.4766794 -515.70312 0 436900 -515.70312 -515.70312 -1.4911437 -0.85592569 -1.1314138 -2.4860917 -515.70312 0 437000 -515.70312 -515.70312 0.44852051 0.92080497 0.40667508 0.018081482 -515.70312 0 437100 -515.70312 -515.70312 0.052131993 -0.2902932 0.043175655 0.40351352 -515.70312 0 437200 -515.70312 -515.70312 0.0019921832 0.0072118037 -0.014090272 0.012855018 -515.70312 0 437300 -515.70312 -515.70312 0.00067493307 -0.003554648 0.0017269854 0.0038524618 -515.70312 0 437400 -515.70312 -515.70312 -3.724465e-05 3.992319e-05 3.3214142e-05 -0.00018487128 -515.70312 0 437500 -515.70312 -515.70312 -3.9944364e-07 -2.0580838e-07 -5.4482081e-07 -4.4770174e-07 -515.70312 0 437591 -515.70312 -515.70312 9.3749042e-10 -8.4547318e-10 5.1122449e-09 -1.4543005e-09 -515.70312 0 Loop time of 1.71715 on 1 procs for 938 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.702965419 -515.703123193 -515.703123193 Force two-norm initial, final = 0.12409 4.88392e-12 Force max component initial, final = 0.0944498 4.03839e-12 Final line search alpha, max atom move = 1 4.03839e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5089 | 1.5089 | 1.5089 | 0.0 | 87.87 Neigh | 0.029897 | 0.029897 | 0.029897 | 0.0 | 1.74 Comm | 0.064728 | 0.064728 | 0.064728 | 0.0 | 3.77 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.06 Other | | 0.1123 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437591 -515.6657 -515.6657 200.06619 29.837587 31.796638 538.56434 -515.6657 0 437600 -515.66654 -515.66654 -210.45929 -182.83636 -431.63263 -16.908895 -515.66654 0 437700 -515.66674 -515.66674 -4.2201903 -6.8904641 -3.1956576 -2.5744492 -515.66674 0 437800 -515.66674 -515.66674 -1.5042025 -2.4109441 -1.7386205 -0.36304293 -515.66674 0 437900 -515.66674 -515.66674 0.43724161 0.28794737 0.37278029 0.65099716 -515.66674 0 438000 -515.66674 -515.66674 -0.039219486 -0.13638714 0.056472214 -0.037743529 -515.66674 0 438100 -515.66674 -515.66674 0.00020740585 -0.00022454047 5.7321743e-05 0.00078943628 -515.66674 0 438200 -515.66674 -515.66674 -8.204462e-06 -1.6609029e-05 -0.00031141255 0.0003034082 -515.66674 0 438300 -515.66674 -515.66674 8.5282434e-07 2.0850817e-06 2.4890137e-06 -2.0156224e-06 -515.66674 0 438327 -515.66674 -515.66674 -4.4452675e-08 -1.5915033e-07 -1.8131744e-07 2.0710974e-07 -515.66674 0 Loop time of 1.02171 on 1 procs for 736 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.665703215 -515.666736996 -515.666736996 Force two-norm initial, final = 0.452094 6.61076e-10 Force max component initial, final = 0.425428 1.63597e-10 Final line search alpha, max atom move = 1 1.63597e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86732 | 0.86732 | 0.86732 | 0.0 | 84.89 Neigh | 0.022868 | 0.022868 | 0.022868 | 0.0 | 2.24 Comm | 0.027442 | 0.027442 | 0.027442 | 0.0 | 2.69 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.08 Other | | 0.1031 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438327 -515.60259 -515.60259 194.13165 -199.14926 34.820131 746.72409 -515.60259 0 438400 -515.60481 -515.60481 -23.693215 -30.596766 -13.82045 -26.66243 -515.60481 0 438500 -515.60482 -515.60482 -0.68016168 -2.3349039 0.77481267 -0.48039381 -515.60482 0 438600 -515.60482 -515.60482 1.0875984 1.718398 -1.3995783 2.9439755 -515.60482 0 438700 -515.60482 -515.60482 -0.040377612 -0.066490958 -0.070793021 0.016151143 -515.60482 0 438800 -515.60482 -515.60482 0.03511125 0.059202464 0.031002237 0.01512905 -515.60482 0 438900 -515.60482 -515.60482 -0.0052182731 -0.020280927 -0.015760367 0.020386474 -515.60482 0 439000 -515.60482 -515.60482 0.000450326 -0.0023729594 0.0003542947 0.0033696427 -515.60482 0 439100 -515.60482 -515.60482 0.00023485985 0.0001803155 0.00018450775 0.00033975631 -515.60482 0 439200 -515.60482 -515.60482 1.0366462e-07 -1.2874228e-08 -6.3686206e-08 3.8755431e-07 -515.60482 0 439300 -515.60482 -515.60482 8.9218695e-09 1.1801068e-08 8.6820685e-09 6.2824721e-09 -515.60482 0 Loop time of 1.40264 on 1 procs for 973 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.602586908 -515.604816145 -515.604816145 Force two-norm initial, final = 0.650614 1.60506e-11 Force max component initial, final = 0.589937 9.326e-12 Final line search alpha, max atom move = 1 9.326e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2245 | 1.2245 | 1.2245 | 0.0 | 87.30 Neigh | 0.029848 | 0.029848 | 0.029848 | 0.0 | 2.13 Comm | 0.036433 | 0.036433 | 0.036433 | 0.0 | 2.60 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.08 Other | | 0.1105 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439300 -515.52338 -515.52338 186.67833 -362.3241 36.230868 886.12821 -515.52338 0 439400 -515.52665 -515.52665 2.9498206 -3.0444679 21.369153 -9.4752232 -515.52665 0 439500 -515.52666 -515.52666 0.2900781 0.24181009 0.16877711 0.4596471 -515.52666 0 439600 -515.52666 -515.52666 0.25574952 0.69251216 0.1316858 -0.056949389 -515.52666 0 439700 -515.52666 -515.52666 0.082829958 0.11989228 0.46382405 -0.33522645 -515.52666 0 439800 -515.52666 -515.52666 -0.021891088 -0.017900499 -0.043163238 -0.0046095282 -515.52666 0 439839 -515.52666 -515.52666 0.0019162242 0.0047213017 0.001017046 1.0324969e-05 -515.52666 0 Loop time of 0.711972 on 1 procs for 539 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.523375621 -515.526655643 -515.526655643 Force two-norm initial, final = 0.805617 4.43403e-06 Force max component initial, final = 0.700183 3.73193e-06 Final line search alpha, max atom move = 1 3.73193e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60131 | 0.60131 | 0.60131 | 0.0 | 84.46 Neigh | 0.028432 | 0.028432 | 0.028432 | 0.0 | 3.99 Comm | 0.020985 | 0.020985 | 0.020985 | 0.0 | 2.95 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.08 Other | | 0.06052 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439839 -515.43674 -515.43674 236.71319 -427.72671 72.275992 1065.5903 -515.43674 0 439900 -515.44081 -515.44081 46.562425 -38.862583 41.771792 136.77807 -515.44081 0 440000 -515.4409 -515.4409 3.1758311 4.2493083 5.0922177 0.18596734 -515.4409 0 440100 -515.4409 -515.4409 2.1433352 4.0669027 0.51101066 1.8520921 -515.4409 0 440200 -515.4409 -515.4409 0.017716669 0.039504931 -0.11947307 0.13311815 -515.4409 0 440300 -515.4409 -515.4409 0.00030303985 0.0026738658 0.013351253 -0.015115999 -515.4409 0 440323 -515.4409 -515.4409 -0.0015775627 -0.0003135176 -0.0044730215 5.3850943e-05 -515.4409 0 Loop time of 0.6673 on 1 procs for 484 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.436736791 -515.440902198 -515.440902198 Force two-norm initial, final = 0.959507 3.89525e-06 Force max component initial, final = 0.842125 3.53545e-06 Final line search alpha, max atom move = 1 3.53545e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54693 | 0.54693 | 0.54693 | 0.0 | 81.96 Neigh | 0.044458 | 0.044458 | 0.044458 | 0.0 | 6.66 Comm | 0.020295 | 0.020295 | 0.020295 | 0.0 | 3.04 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.08 Other | | 0.05497 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440323 -515.35 -515.35 299.69154 -354.06517 108.79061 1144.3492 -515.35 0 440400 -515.35443 -515.35443 -12.443408 -20.451995 -14.557888 -2.3203398 -515.35443 0 440500 -515.35446 -515.35446 -0.096180056 -0.59888516 -0.032271341 0.34261633 -515.35446 0 440600 -515.35446 -515.35446 -0.11875937 -0.40407915 0.012681969 0.035119081 -515.35446 0 440700 -515.35446 -515.35446 -0.0016084867 -0.001253749 -0.0020408501 -0.0015308609 -515.35446 0 440800 -515.35446 -515.35446 6.5851889e-08 -2.1652017e-06 6.4000514e-07 1.7227522e-06 -515.35446 0 440816 -515.35446 -515.35446 1.3026886e-06 1.4230344e-06 1.5659318e-06 9.1909944e-07 -515.35446 0 Loop time of 0.71145 on 1 procs for 493 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.349996252 -515.354458902 -515.354458902 Force two-norm initial, final = 1.00147 2.04895e-09 Force max component initial, final = 0.904553 1.23802e-09 Final line search alpha, max atom move = 1 1.23802e-09 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5769 | 0.5769 | 0.5769 | 0.0 | 81.09 Neigh | 0.052492 | 0.052492 | 0.052492 | 0.0 | 7.38 Comm | 0.021888 | 0.021888 | 0.021888 | 0.0 | 3.08 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.08 Other | | 0.05942 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 83 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440816 -515.27009 -515.27009 337.02931 -263.89865 138.43397 1136.5526 -515.27009 0 440900 -515.27423 -515.27423 49.838106 53.899748 17.831247 77.783324 -515.27423 0 441000 -515.27425 -515.27425 3.3475797 3.5943281 4.3131163 2.1352946 -515.27425 0 441100 -515.27425 -515.27425 0.43021876 0.55015049 -0.15637505 0.89688085 -515.27425 0 441200 -515.27425 -515.27425 0.0078659153 0.001531917 -0.0067259493 0.028791778 -515.27425 0 441300 -515.27425 -515.27425 0.00030335922 0.00036747624 4.197944e-05 0.00050062198 -515.27425 0 441344 -515.27425 -515.27425 3.2876376e-05 1.6470303e-05 -2.6408931e-05 0.00010856776 -515.27425 0 Loop time of 0.716514 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.270093912 -515.274253369 -515.274253369 Force two-norm initial, final = 0.976367 9.02807e-08 Force max component initial, final = 0.898618 8.58326e-08 Final line search alpha, max atom move = 1 8.58326e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5846 | 0.5846 | 0.5846 | 0.0 | 81.59 Neigh | 0.04979 | 0.04979 | 0.04979 | 0.0 | 6.95 Comm | 0.022002 | 0.022002 | 0.022002 | 0.0 | 3.07 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.08 Other | | 0.05941 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 79 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441344 -515.20034 -515.20034 289.73489 -332.28063 160.0554 1041.4299 -515.20034 0 441400 -515.20359 -515.20359 13.469144 29.656858 -29.573648 40.324222 -515.20359 0 441500 -515.20367 -515.20367 -3.4582071 -1.6591183 -2.3337408 -6.3817621 -515.20367 0 441600 -515.20368 -515.20368 2.2295205 4.1690913 -1.4930033 4.0124736 -515.20368 0 441700 -515.20368 -515.20368 0.06681742 0.063591654 -0.47255764 0.60941825 -515.20368 0 441800 -515.20368 -515.20368 0.020790933 0.023351802 0.02473655 0.014284446 -515.20368 0 441900 -515.20368 -515.20368 0.0028466686 0.0028221966 0.0031670778 0.0025507315 -515.20368 0 442000 -515.20368 -515.20368 1.4833818e-05 4.2804001e-05 3.246982e-05 -3.0772366e-05 -515.20368 0 442080 -515.20368 -515.20368 1.8649101e-05 1.8840699e-05 3.4883363e-05 2.2232419e-06 -515.20368 0 Loop time of 1.483 on 1 procs for 736 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.200338775 -515.20367615 -515.20367615 Force two-norm initial, final = 0.912815 3.26946e-08 Force max component initial, final = 0.823638 2.7593e-08 Final line search alpha, max atom move = 1 2.7593e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2712 | 1.2712 | 1.2712 | 0.0 | 85.72 Neigh | 0.0486 | 0.0486 | 0.0486 | 0.0 | 3.28 Comm | 0.028995 | 0.028995 | 0.028995 | 0.0 | 1.96 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.06 Other | | 0.1332 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442080 -515.14253 -515.14253 295.4388 -220.80766 180.86677 926.25728 -515.14253 0 442100 -515.14473 -515.14473 -8.4997257 16.275982 57.011478 -98.786638 -515.14473 0 442200 -515.14502 -515.14502 -2.900035 -3.6895232 -2.4143608 -2.596221 -515.14502 0 442300 -515.14502 -515.14502 -0.75849335 -0.18290814 -1.3251929 -0.76737901 -515.14502 0 442400 -515.14502 -515.14502 0.60381143 0.41788975 0.81171509 0.58182946 -515.14502 0 442500 -515.14502 -515.14502 -0.015264116 -0.020186158 -0.079086312 0.053480123 -515.14502 0 442600 -515.14502 -515.14502 -4.7343481e-05 0.017720788 0.0024477366 -0.020310555 -515.14502 0 442700 -515.14502 -515.14502 0.011622493 0.005597544 0.0017722472 0.027497687 -515.14502 0 442800 -515.14502 -515.14502 -0.0010664383 -0.0054181235 -0.0066421001 0.0088609086 -515.14502 0 442900 -515.14502 -515.14502 -5.2864884e-09 -5.9060665e-08 -2.0019593e-08 6.3220793e-08 -515.14502 0 443000 -515.14502 -515.14502 -7.6105809e-09 7.0554205e-09 -7.5226413e-09 -2.2364522e-08 -515.14502 0 443100 -515.14502 -515.14502 4.9987677e-09 2.0515104e-08 -1.5554991e-08 1.003619e-08 -515.14502 0 443200 -515.14502 -515.14502 -8.0966359e-09 -1.6486863e-08 -9.3482039e-09 1.5451592e-09 -515.14502 0 443271 -515.14502 -515.14502 -1.9604208e-09 -2.4420285e-09 2.2998954e-09 -5.7391293e-09 -515.14502 0 Loop time of 2.10591 on 1 procs for 1191 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.142526867 -515.145021276 -515.145021276 Force two-norm initial, final = 0.798582 5.7633e-12 Force max component initial, final = 0.732735 4.53987e-12 Final line search alpha, max atom move = 1 4.53987e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8031 | 1.8031 | 1.8031 | 0.0 | 85.62 Neigh | 0.081959 | 0.081959 | 0.081959 | 0.0 | 3.89 Comm | 0.073219 | 0.073219 | 0.073219 | 0.0 | 3.48 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.07 Other | | 0.146 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443271 -515.09899 -515.09899 292.2803 -102.70528 196.67414 782.87204 -515.09899 0 443300 -515.10052 -515.10052 -57.300785 -115.9093 -88.164361 32.171305 -515.10052 0 443400 -515.10064 -515.10064 -0.72323965 -2.5227678 -1.3251148 1.6781637 -515.10064 0 443500 -515.10064 -515.10064 -0.83278818 -1.7047781 0.99252804 -1.7861144 -515.10064 0 443600 -515.10064 -515.10064 -0.70580716 0.088464735 -1.5496603 -0.65622596 -515.10064 0 443700 -515.10064 -515.10064 -0.023102959 -0.014228603 -0.027389735 -0.027690539 -515.10064 0 443800 -515.10064 -515.10064 -0.001160278 -0.0026564855 -0.001137621 0.00031327259 -515.10064 0 443862 -515.10064 -515.10064 -1.4346633e-05 6.180404e-06 5.0659586e-07 -4.9726899e-05 -515.10064 0 Loop time of 1.20698 on 1 procs for 591 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.098990328 -515.100642971 -515.100642971 Force two-norm initial, final = 0.66743 4.02533e-08 Force max component initial, final = 0.619462 3.93471e-08 Final line search alpha, max atom move = 1 3.93471e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0212 | 1.0212 | 1.0212 | 0.0 | 84.61 Neigh | 0.04815 | 0.04815 | 0.04815 | 0.0 | 3.99 Comm | 0.052304 | 0.052304 | 0.052304 | 0.0 | 4.33 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.06 Other | | 0.0844 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443862 -515.07042 -515.07042 233.0719 -48.046551 140.71572 606.54653 -515.07042 0 443900 -515.07124 -515.07124 7.0857546 -9.7263481 -0.25159973 31.235212 -515.07124 0 444000 -515.07128 -515.07128 0.80455744 5.1732242 0.31371437 -3.0732663 -515.07128 0 444100 -515.07128 -515.07128 0.12449365 0.010803896 -0.19337881 0.55605588 -515.07128 0 444200 -515.07128 -515.07128 0.30351828 0.32758839 0.48309552 0.099870938 -515.07128 0 444300 -515.07128 -515.07128 0.010805215 0.094118383 0.11570304 -0.17740578 -515.07128 0 444321 -515.07128 -515.07128 -0.012961623 0.034393836 -0.015879664 -0.05739904 -515.07128 0 Loop time of 0.722065 on 1 procs for 459 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.070423005 -515.071284592 -515.071284592 Force two-norm initial, final = 0.508807 6.59386e-05 Force max component initial, final = 0.480056 4.54287e-05 Final line search alpha, max atom move = 1 4.54287e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56638 | 0.56638 | 0.56638 | 0.0 | 78.44 Neigh | 0.086557 | 0.086557 | 0.086557 | 0.0 | 11.99 Comm | 0.018259 | 0.018259 | 0.018259 | 0.0 | 2.53 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.07 Other | | 0.05025 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444321 -515.05632 -515.05632 212.49392 45.139695 143.39965 448.94241 -515.05632 0 444400 -515.05669 -515.05669 -5.1024119 -3.1831555 -3.0659449 -9.0581353 -515.05669 0 444500 -515.0567 -515.0567 0.088392695 0.36891762 0.024199874 -0.12793941 -515.0567 0 444600 -515.0567 -515.0567 -0.060184805 -0.1153163 -0.26111237 0.19587426 -515.0567 0 444700 -515.0567 -515.0567 0.021180802 0.067770533 -0.006539829 0.0023117019 -515.0567 0 444800 -515.0567 -515.0567 0.0011198794 0.0017414011 -0.0026697465 0.0042879835 -515.0567 0 444900 -515.0567 -515.0567 4.456498e-05 5.6627512e-05 3.3859419e-05 4.3208008e-05 -515.0567 0 444965 -515.0567 -515.0567 -2.6292307e-06 -2.0238942e-06 -5.6594017e-06 -2.043961e-07 -515.0567 0 Loop time of 1.2804 on 1 procs for 644 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.056321047 -515.056697027 -515.056697027 Force two-norm initial, final = 0.38122 8.32856e-09 Force max component initial, final = 0.355382 4.48055e-09 Final line search alpha, max atom move = 1 4.48055e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0774 | 1.0774 | 1.0774 | 0.0 | 84.14 Neigh | 0.038855 | 0.038855 | 0.038855 | 0.0 | 3.03 Comm | 0.060918 | 0.060918 | 0.060918 | 0.0 | 4.76 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.06 Other | | 0.1024 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444965 -515.0559 -515.0559 78.525431 81.814185 29.097255 124.66485 -515.0559 0 445000 -515.05595 -515.05595 -5.9545164 -21.03586 9.2196503 -6.0473397 -515.05595 0 445100 -515.05596 -515.05596 -4.4892632 -7.0417417 -2.1930287 -4.2330193 -515.05596 0 445200 -515.05596 -515.05596 -0.43861046 -0.15861343 -0.14200292 -1.015215 -515.05596 0 445300 -515.05596 -515.05596 -0.047045039 -0.074377128 -0.14882974 0.082071749 -515.05596 0 445400 -515.05596 -515.05596 0.093322466 0.093298777 0.1603807 0.026287927 -515.05596 0 445500 -515.05596 -515.05596 0.047413125 0.063000157 0.036628658 0.042610559 -515.05596 0 445600 -515.05596 -515.05596 0.057526372 0.019345709 0.046061391 0.10717202 -515.05596 0 445700 -515.05596 -515.05596 0.012151205 0.024753371 0.013501312 -0.0018010691 -515.05596 0 445800 -515.05596 -515.05596 -0.0047713783 -0.0067374735 -0.0071933655 -0.00038329593 -515.05596 0 445900 -515.05596 -515.05596 -0.0018390324 -0.00081948102 -0.00039539305 -0.0043022232 -515.05596 0 446000 -515.05596 -515.05596 8.8682301e-05 0.00011200117 0.00010899574 4.504999e-05 -515.05596 0 446014 -515.05596 -515.05596 0.00014546577 -0.0002245529 3.3679571e-05 0.00062727064 -515.05596 0 Loop time of 2.52294 on 1 procs for 1049 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.055897663 -515.055958087 -515.055958087 Force two-norm initial, final = 0.122523 5.32458e-07 Force max component initial, final = 0.0986998 4.96631e-07 Final line search alpha, max atom move = 1 4.96631e-07 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1888 | 2.1888 | 2.1888 | 0.0 | 86.76 Neigh | 0.010003 | 0.010003 | 0.010003 | 0.0 | 0.40 Comm | 0.10818 | 0.10818 | 0.10818 | 0.0 | 4.29 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.01 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.05 Other | | 0.2144 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446014 -515.06787 -515.06787 -30.981751 122.0844 -67.465742 -147.56391 -515.06787 0 446100 -515.068 -515.068 0.75587755 -0.09328586 1.5573641 0.80355443 -515.068 0 446200 -515.068 -515.068 -0.45214649 -0.71788358 1.3414754 -1.9800313 -515.068 0 446300 -515.068 -515.068 -0.00040098816 -0.0018091123 0.0044428287 -0.0038366809 -515.068 0 446400 -515.068 -515.068 -7.2588399e-05 0.00010595597 -0.00023634198 -8.7379189e-05 -515.068 0 446424 -515.068 -515.068 2.0767775e-06 2.1905641e-06 2.141778e-06 1.8979903e-06 -515.068 0 Loop time of 0.787652 on 1 procs for 410 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.067866789 -515.067998083 -515.067998083 Force two-norm initial, final = 0.170278 3.21638e-09 Force max component initial, final = 0.116835 1.73427e-09 Final line search alpha, max atom move = 1 1.73427e-09 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7068 | 0.7068 | 0.7068 | 0.0 | 89.74 Neigh | 0.010585 | 0.010585 | 0.010585 | 0.0 | 1.34 Comm | 0.013912 | 0.013912 | 0.013912 | 0.0 | 1.77 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.05 Other | | 0.05583 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25043 ave 25043 max 25043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25043 Ave neighs/atom = 215.888 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446424 -515.09165 -515.09165 -59.580956 221.71078 -57.949983 -342.50367 -515.09165 0 446500 -515.09213 -515.09213 -11.123166 -7.9542737 -11.97545 -13.439773 -515.09213 0 446600 -515.09213 -515.09213 -0.56143213 -3.5352899 -0.28596021 2.1369537 -515.09213 0 446700 -515.09213 -515.09213 -0.0097881953 -0.004318571 -0.023649622 -0.0013963926 -515.09213 0 446800 -515.09213 -515.09213 -4.8812456e-05 0.00041254533 -0.00086352026 0.00030453756 -515.09213 0 446900 -515.09213 -515.09213 -9.871558e-08 -1.8000268e-07 -4.5285674e-08 -7.0858383e-08 -515.09213 0 447000 -515.09213 -515.09213 3.4054243e-09 2.0549598e-09 1.9324913e-09 6.2288218e-09 -515.09213 0 Loop time of 0.671494 on 1 procs for 576 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.091649455 -515.092133473 -515.092133473 Force two-norm initial, final = 0.342324 7.93676e-12 Force max component initial, final = 0.271173 4.9318e-12 Final line search alpha, max atom move = 1 4.9318e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56657 | 0.56657 | 0.56657 | 0.0 | 84.38 Neigh | 0.028013 | 0.028013 | 0.028013 | 0.0 | 4.17 Comm | 0.020433 | 0.020433 | 0.020433 | 0.0 | 3.04 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.09 Other | | 0.05579 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447000 -515.12748 -515.12748 -159.30556 187.74626 -120.05585 -545.6071 -515.12748 0 447100 -515.12862 -515.12862 -5.3200238 -5.8606208 -4.4091301 -5.6903206 -515.12862 0 447200 -515.12862 -515.12862 0.67201997 -2.5175237 0.78905128 3.7445323 -515.12862 0 447300 -515.12862 -515.12862 0.99191179 1.0482572 0.68169969 1.2457785 -515.12862 0 447400 -515.12862 -515.12862 0.056452135 0.044271065 0.037293817 0.087791522 -515.12862 0 447500 -515.12862 -515.12862 -0.01787856 -0.016445706 -0.017998181 -0.019191792 -515.12862 0 447600 -515.12862 -515.12862 0.0093247729 0.0070308772 0.0053938877 0.015549554 -515.12862 0 447700 -515.12862 -515.12862 -0.0018625576 0.00041223381 -0.0016160912 -0.0043838155 -515.12862 0 447765 -515.12862 -515.12862 3.9466879e-07 4.0650777e-07 4.1674098e-07 3.6075763e-07 -515.12862 0 Loop time of 1.09514 on 1 procs for 765 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.127477126 -515.128620186 -515.128620186 Force two-norm initial, final = 0.491734 2.23818e-09 Force max component initial, final = 0.431952 4.80898e-10 Final line search alpha, max atom move = 1 4.80898e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93937 | 0.93937 | 0.93937 | 0.0 | 85.78 Neigh | 0.023536 | 0.023536 | 0.023536 | 0.0 | 2.15 Comm | 0.026501 | 0.026501 | 0.026501 | 0.0 | 2.42 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.07 Other | | 0.1048 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447765 -515.17623 -515.17623 -228.46881 196.3552 -110.74518 -771.01644 -515.17623 0 447800 -515.17814 -515.17814 17.994334 -43.415068 88.271319 9.1267513 -515.17814 0 447900 -515.17828 -515.17828 0.21333826 0.24922651 0.61025063 -0.21946237 -515.17828 0 448000 -515.17828 -515.17828 -2.6869403 -3.3621228 -0.37062324 -4.328075 -515.17828 0 448100 -515.17828 -515.17828 -0.50195418 -0.0056021338 -0.44279391 -1.0574665 -515.17828 0 448200 -515.17828 -515.17828 -0.023322126 -0.025310322 0.0033996879 -0.048055745 -515.17828 0 448300 -515.17828 -515.17828 -0.039709535 -0.0095324712 -0.083858538 -0.025737597 -515.17828 0 448400 -515.17828 -515.17828 -0.012122298 0.010382833 -0.014302069 -0.032447658 -515.17828 0 448500 -515.17828 -515.17828 -0.057305125 -0.020856566 -0.11382807 -0.037230736 -515.17828 0 448600 -515.17828 -515.17828 -0.0020064879 0.0013897202 -0.0085301668 0.0011209829 -515.17828 0 448652 -515.17828 -515.17828 0.0010047207 0.00073350778 0.000985594 0.0012950604 -515.17828 0 Loop time of 1.26034 on 1 procs for 887 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.176225112 -515.178281377 -515.178281377 Force two-norm initial, final = 0.666543 1.98216e-06 Force max component initial, final = 0.610326 1.02519e-06 Final line search alpha, max atom move = 1 1.02519e-06 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0755 | 1.0755 | 1.0755 | 0.0 | 85.33 Neigh | 0.054998 | 0.054998 | 0.054998 | 0.0 | 4.36 Comm | 0.031214 | 0.031214 | 0.031214 | 0.0 | 2.48 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.07 Other | | 0.09761 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448652 -515.23798 -515.23798 -262.73608 257.52183 -98.940644 -946.78942 -515.23798 0 448700 -515.24084 -515.24084 -13.79379 -23.779326 -13.080858 -4.5211851 -515.24084 0 448800 -515.24095 -515.24095 7.3160308 2.737799 11.359193 7.8511009 -515.24095 0 448900 -515.24095 -515.24095 2.8181322 1.5274038 1.8416183 5.0853744 -515.24095 0 449000 -515.24096 -515.24096 0.020178315 -0.74153353 0.062147821 0.73992066 -515.24096 0 449100 -515.24096 -515.24096 -0.024104356 0.0016591661 -0.054909382 -0.019062852 -515.24096 0 449200 -515.24096 -515.24096 4.7676696e-05 -0.0002871374 -0.0007252232 0.0011553907 -515.24096 0 449300 -515.24096 -515.24096 6.2354346e-05 -0.00035917894 -0.00026979111 0.00081603309 -515.24096 0 449400 -515.24096 -515.24096 -2.0687229e-09 -1.5742496e-05 1.4151703e-05 1.5845875e-06 -515.24096 0 449500 -515.24096 -515.24096 1.4876572e-08 6.939825e-09 2.4252693e-08 1.3437198e-08 -515.24096 0 449590 -515.24096 -515.24096 -3.185243e-08 -5.3035238e-08 -2.1880833e-08 -2.0641219e-08 -515.24096 0 Loop time of 1.44122 on 1 procs for 938 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.237976995 -515.24095519 -515.24095519 Force two-norm initial, final = 0.815365 4.84669e-11 Force max component initial, final = 0.749311 4.19586e-11 Final line search alpha, max atom move = 1 4.19586e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2497 | 1.2497 | 1.2497 | 0.0 | 86.71 Neigh | 0.036816 | 0.036816 | 0.036816 | 0.0 | 2.55 Comm | 0.048039 | 0.048039 | 0.048039 | 0.0 | 3.33 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.06 Other | | 0.1056 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 67 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449590 -515.31081 -515.31081 -361.77088 194.25536 -108.21784 -1171.3502 -515.31081 0 449600 -515.31413 -515.31413 61.829011 62.217245 63.738536 59.531254 -515.31413 0 449700 -515.31503 -515.31503 -4.7233956 -13.675774 6.9899584 -7.4843715 -515.31503 0 449800 -515.31504 -515.31504 -1.1509714 -0.91994531 -1.3561879 -1.176781 -515.31504 0 449900 -515.31504 -515.31504 1.4160629 2.0291644 0.92564474 1.2933795 -515.31504 0 450000 -515.31504 -515.31504 0.00043525664 0.00017936713 -0.0010447344 0.0021711372 -515.31504 0 450100 -515.31504 -515.31504 8.6001247e-06 2.5987418e-06 9.8714146e-06 1.3330218e-05 -515.31504 0 450114 -515.31504 -515.31504 -8.9291708e-07 3.3039255e-06 -1.8347007e-05 1.236433e-05 -515.31504 0 Loop time of 1.43138 on 1 procs for 524 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.310807246 -515.315040118 -515.315040118 Force two-norm initial, final = 0.981244 5.05306e-08 Force max component initial, final = 0.926821 1.45126e-08 Final line search alpha, max atom move = 1 1.45126e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.198 | 1.198 | 1.198 | 0.0 | 83.69 Neigh | 0.11439 | 0.11439 | 0.11439 | 0.0 | 7.99 Comm | 0.038259 | 0.038259 | 0.038259 | 0.0 | 2.67 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.04 Other | | 0.07999 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450114 -515.39398 -515.39398 -375.8843 213.3001 -117.81743 -1223.1356 -515.39398 0 450200 -515.39861 -515.39861 -47.777173 -42.279316 -62.546231 -38.505972 -515.39861 0 450300 -515.39863 -515.39863 0.88112295 2.0145817 -0.46485705 1.0936442 -515.39863 0 450400 -515.39863 -515.39863 1.1204639 1.1935106 -0.13762863 2.3055098 -515.39863 0 450500 -515.39863 -515.39863 0.75584176 -0.56407358 3.1268 -0.29520114 -515.39863 0 450591 -515.39863 -515.39863 -0.058360116 -0.093879396 -0.025637017 -0.055563935 -515.39863 0 Loop time of 0.928182 on 1 procs for 477 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.393975712 -515.39863001 -515.39863001 Force two-norm initial, final = 1.02716 9.48955e-05 Force max component initial, final = 0.967478 7.42238e-05 Final line search alpha, max atom move = 1 7.42238e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77239 | 0.77239 | 0.77239 | 0.0 | 83.21 Neigh | 0.035268 | 0.035268 | 0.035268 | 0.0 | 3.80 Comm | 0.021476 | 0.021476 | 0.021476 | 0.0 | 2.31 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.06 Other | | 0.09834 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450591 -515.48179 -515.48179 -367.07604 252.65535 -134.84859 -1219.0349 -515.48179 0 450600 -515.48529 -515.48529 126.71849 -199.75465 664.52585 -84.615728 -515.48529 0 450700 -515.48648 -515.48648 -11.753268 -25.325179 -21.589055 11.654429 -515.48648 0 450800 -515.48648 -515.48648 0.61054264 2.7004901 1.2532892 -2.1221514 -515.48648 0 450900 -515.48648 -515.48648 -0.25141921 -0.51888636 0.34709622 -0.5824675 -515.48648 0 451000 -515.48648 -515.48648 -0.31024364 -1.7010547 -0.34003795 1.1103617 -515.48648 0 451100 -515.48648 -515.48648 -0.084226591 -0.21911973 0.29810125 -0.33166129 -515.48648 0 451200 -515.48648 -515.48648 -0.068100592 -0.051549041 -0.096268627 -0.056484107 -515.48648 0 451300 -515.48648 -515.48648 -0.065114403 -0.035635545 0.012142632 -0.1718503 -515.48648 0 451400 -515.48648 -515.48648 -4.6826423e-06 5.1465985e-05 4.1975128e-05 -0.00010748904 -515.48648 0 451500 -515.48648 -515.48648 -3.7559706e-09 5.2536063e-08 -3.4446664e-08 -2.935731e-08 -515.48648 0 451531 -515.48648 -515.48648 5.9331388e-09 2.4826581e-09 3.2982024e-09 1.2018556e-08 -515.48648 0 Loop time of 1.85321 on 1 procs for 940 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.481787449 -515.486480591 -515.486480591 Force two-norm initial, final = 1.03009 1.19887e-11 Force max component initial, final = 0.963931 9.50454e-12 Final line search alpha, max atom move = 1 9.50454e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5498 | 1.5498 | 1.5498 | 0.0 | 83.63 Neigh | 0.083739 | 0.083739 | 0.083739 | 0.0 | 4.52 Comm | 0.069952 | 0.069952 | 0.069952 | 0.0 | 3.77 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.06 Other | | 0.1484 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451531 -515.56824 -515.56824 -337.00205 225.95589 -152.55129 -1084.4107 -515.56824 0 451600 -515.57211 -515.57211 5.0302593 5.3532796 5.7810737 3.9564246 -515.57211 0 451700 -515.57217 -515.57217 -0.180318 -2.3822579 -1.7807893 3.6220932 -515.57217 0 451800 -515.57218 -515.57218 0.18767161 3.559935 -0.018226516 -2.9786936 -515.57218 0 451900 -515.57218 -515.57218 0.046083213 -0.050105231 0.89700687 -0.708652 -515.57218 0 452000 -515.57218 -515.57218 0.0004848911 -0.001647687 -0.0028235137 0.005925874 -515.57218 0 452100 -515.57218 -515.57218 -5.1598387e-08 6.3009761e-07 1.365106e-06 -2.1499988e-06 -515.57218 0 452200 -515.57218 -515.57218 -1.0148854e-07 -1.628413e-07 -1.0746919e-07 -3.415512e-08 -515.57218 0 452281 -515.57218 -515.57218 9.484415e-10 8.2055696e-10 -5.5465072e-10 2.5794183e-09 -515.57218 0 Loop time of 0.998039 on 1 procs for 750 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.568238279 -515.572176254 -515.572176254 Force two-norm initial, final = 0.921453 3.162e-12 Force max component initial, final = 0.85721 2.03918e-12 Final line search alpha, max atom move = 1 2.03918e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83192 | 0.83192 | 0.83192 | 0.0 | 83.36 Neigh | 0.051465 | 0.051465 | 0.051465 | 0.0 | 5.16 Comm | 0.029782 | 0.029782 | 0.029782 | 0.0 | 2.98 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.08 Other | | 0.08389 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452281 -515.64374 -515.64374 -332.73009 117.6549 -186.4986 -929.34656 -515.64374 0 452300 -515.64604 -515.64604 111.05146 46.557726 -47.955758 334.55241 -515.64604 0 452400 -515.64639 -515.64639 -0.22527717 -2.8082149 3.2937231 -1.1613397 -515.64639 0 452500 -515.64639 -515.64639 0.1502737 1.2908937 0.86450677 -1.7045793 -515.64639 0 452600 -515.64639 -515.64639 0.059421338 0.18380799 -0.27159015 0.26604618 -515.64639 0 452700 -515.64639 -515.64639 -0.048116743 -0.057056422 -0.030505015 -0.056788791 -515.64639 0 452800 -515.64639 -515.64639 -0.00088525615 0.00098715183 -0.00015219186 -0.0034907284 -515.64639 0 452900 -515.64639 -515.64639 -6.7476865e-05 -0.00040055874 -0.00010681515 0.0003049433 -515.64639 0 453000 -515.64639 -515.64639 -0.0001338312 0.00033358772 -0.00059741126 -0.00013767007 -515.64639 0 453100 -515.64639 -515.64639 -2.2910504e-09 -1.5300062e-08 -1.4789727e-08 2.3216638e-08 -515.64639 0 453147 -515.64639 -515.64639 3.5691459e-10 -3.9488225e-09 1.1333252e-10 4.9062337e-09 -515.64639 0 Loop time of 1.37607 on 1 procs for 866 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.643736417 -515.646388159 -515.646388159 Force two-norm initial, final = 0.784951 6.6303e-12 Force max component initial, final = 0.734422 3.87744e-12 Final line search alpha, max atom move = 1 3.87744e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2003 | 1.2003 | 1.2003 | 0.0 | 87.22 Neigh | 0.041642 | 0.041642 | 0.041642 | 0.0 | 3.03 Comm | 0.033766 | 0.033766 | 0.033766 | 0.0 | 2.45 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.08 Other | | 0.09915 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453147 -515.69592 -515.69592 -231.28795 53.324969 -134.90518 -612.28364 -515.69592 0 453200 -515.69699 -515.69699 -1.3611171 -23.026414 15.572355 3.3707073 -515.69699 0 453300 -515.69702 -515.69702 -0.55547252 -0.37230375 0.10972858 -1.4038424 -515.69702 0 453400 -515.69702 -515.69702 -0.73303274 -0.51127896 -1.4844682 -0.20335108 -515.69702 0 453500 -515.69702 -515.69702 0.050475111 -1.2613007 0.8751348 0.53759125 -515.69702 0 453600 -515.69702 -515.69702 0.23987262 0.36878463 0.13487389 0.21595936 -515.69702 0 453700 -515.69702 -515.69702 0.088036825 0.095591823 0.084600941 0.083917712 -515.69702 0 453800 -515.69702 -515.69702 0.15899494 0.18462515 0.11144795 0.18091172 -515.69702 0 453900 -515.69702 -515.69702 -0.0015590081 0.0068586543 -0.035364302 0.023828624 -515.69702 0 454000 -515.69702 -515.69702 -3.2936117e-06 -5.0985176e-06 -2.735621e-06 -2.0466966e-06 -515.69702 0 454100 -515.69702 -515.69702 1.2080098e-07 -1.0606626e-07 1.3481119e-07 3.3365801e-07 -515.69702 0 454200 -515.69702 -515.69702 6.0182239e-09 3.4569484e-09 1.1704923e-08 2.8928005e-09 -515.69702 0 454243 -515.69702 -515.69702 -2.3532825e-09 -5.3619552e-09 -3.0603052e-10 -1.3918617e-09 -515.69702 0 Loop time of 1.83979 on 1 procs for 1096 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.695921287 -515.697016748 -515.697016748 Force two-norm initial, final = 0.516409 6.55549e-12 Force max component initial, final = 0.483741 4.23519e-12 Final line search alpha, max atom move = 1 4.23519e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5517 | 1.5517 | 1.5517 | 0.0 | 84.34 Neigh | 0.065305 | 0.065305 | 0.065305 | 0.0 | 3.55 Comm | 0.055248 | 0.055248 | 0.055248 | 0.0 | 3.00 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.06 Other | | 0.1661 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454243 -515.71612 -515.71612 -83.993997 34.651031 -62.29829 -224.33473 -515.71612 0 454300 -515.71628 -515.71628 0.64841941 5.1543432 -3.9351631 0.72607813 -515.71628 0 454400 -515.71629 -515.71629 1.3361415 1.6993785 1.5052644 0.80378155 -515.71629 0 454500 -515.71629 -515.71629 0.15125064 0.11586889 0.3547968 -0.016913775 -515.71629 0 454600 -515.71629 -515.71629 0.0046234628 -0.0021994988 0.013407402 0.0026624853 -515.71629 0 454700 -515.71629 -515.71629 -0.00035276202 -0.00037381015 -0.00030992568 -0.00037455024 -515.71629 0 454800 -515.71629 -515.71629 -2.8173526e-07 3.7005759e-06 7.6008373e-07 -5.3058655e-06 -515.71629 0 454872 -515.71629 -515.71629 -4.5952446e-08 -1.2115827e-08 -9.2752214e-08 -3.2989298e-08 -515.71629 0 Loop time of 1.0636 on 1 procs for 629 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.716117224 -515.716288875 -515.716288875 Force two-norm initial, final = 0.192733 7.93994e-11 Force max component initial, final = 0.17721 7.32661e-11 Final line search alpha, max atom move = 1 7.32661e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92195 | 0.92195 | 0.92195 | 0.0 | 86.68 Neigh | 0.037761 | 0.037761 | 0.037761 | 0.0 | 3.55 Comm | 0.023833 | 0.023833 | 0.023833 | 0.0 | 2.24 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.06 Other | | 0.07928 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454872 -515.70206 -515.70206 112.26383 55.955934 25.257535 255.57802 -515.70206 0 454900 -515.70236 -515.70236 -27.514557 17.908755 -91.222185 -9.2302413 -515.70236 0 455000 -515.70239 -515.70239 -1.3952065 5.1949111 -7.5415923 -1.8389383 -515.70239 0 455100 -515.70239 -515.70239 1.4824431 1.3976596 1.1550801 1.8945895 -515.70239 0 455200 -515.70239 -515.70239 0.37480314 0.53343035 0.84232371 -0.25134465 -515.70239 0 455295 -515.70239 -515.70239 0.0071140526 0.0073584175 0.0055892243 0.0083945161 -515.70239 0 Loop time of 0.524657 on 1 procs for 423 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.702061839 -515.702390651 -515.702390651 Force two-norm initial, final = 0.222689 9.87397e-06 Force max component initial, final = 0.201879 6.6308e-06 Final line search alpha, max atom move = 1 6.6308e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43847 | 0.43847 | 0.43847 | 0.0 | 83.57 Neigh | 0.027405 | 0.027405 | 0.027405 | 0.0 | 5.22 Comm | 0.016199 | 0.016199 | 0.016199 | 0.0 | 3.09 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.08 Other | | 0.04203 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455295 -515.65735 -515.65735 180.21254 -91.80929 67.546887 564.90002 -515.65735 0 455300 -515.65827 -515.65827 -301.15039 -324.38201 -153.72772 -425.34142 -515.65827 0 455400 -515.65861 -515.65861 2.2050975 2.2959709 2.0518611 2.2674605 -515.65861 0 455500 -515.65861 -515.65861 -0.19284911 -0.19995406 -0.080510814 -0.29808245 -515.65861 0 455600 -515.65861 -515.65861 -0.25186267 -0.2026257 -0.5120199 -0.040942399 -515.65861 0 455700 -515.65861 -515.65861 -0.069907636 -0.13170657 -0.0079143113 -0.070102027 -515.65861 0 455800 -515.65861 -515.65861 -9.4693925e-05 -0.00089208991 -0.00061127977 0.0012192879 -515.65861 0 455900 -515.65861 -515.65861 -1.0747202e-05 -7.6036907e-07 1.0743259e-05 -4.2224497e-05 -515.65861 0 456000 -515.65861 -515.65861 6.4369099e-09 3.9348972e-08 -1.2014063e-08 -8.0241795e-09 -515.65861 0 456100 -515.65861 -515.65861 2.2276873e-09 -9.4873437e-09 1.1873943e-08 4.2964622e-09 -515.65861 0 456165 -515.65861 -515.65861 -5.1003171e-09 -9.9460829e-10 -5.1679125e-09 -9.1384304e-09 -515.65861 0 Loop time of 1.33879 on 1 procs for 870 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.657347666 -515.658613636 -515.658613636 Force two-norm initial, final = 0.484967 9.05667e-12 Force max component initial, final = 0.446248 7.21864e-12 Final line search alpha, max atom move = 1 7.21864e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.172 | 1.172 | 1.172 | 0.0 | 87.54 Neigh | 0.021162 | 0.021162 | 0.021162 | 0.0 | 1.58 Comm | 0.029653 | 0.029653 | 0.029653 | 0.0 | 2.21 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.07 Other | | 0.1148 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456165 -515.58962 -515.58962 168.77188 -305.38506 50.716134 760.98457 -515.58962 0 456200 -515.59195 -515.59195 42.973902 99.765132 -76.524519 105.68109 -515.59195 0 456300 -515.59203 -515.59203 -4.4495627 -8.9425064 -0.36726567 -4.0389159 -515.59203 0 456400 -515.59203 -515.59203 0.022862362 0.27149479 0.24235744 -0.44526515 -515.59203 0 456500 -515.59203 -515.59203 -0.37703264 -0.4771969 -0.35851047 -0.29539055 -515.59203 0 456600 -515.59203 -515.59203 -0.0011476956 -0.0014405525 -0.0012306166 -0.00077191775 -515.59203 0 456621 -515.59203 -515.59203 0.000565371 0.0020846512 -0.0019263759 0.0015378377 -515.59203 0 Loop time of 0.705616 on 1 procs for 456 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.589622974 -515.592034563 -515.592034563 Force two-norm initial, final = 0.69011 3.60969e-06 Force max component initial, final = 0.601225 1.64753e-06 Final line search alpha, max atom move = 1 1.64753e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59053 | 0.59053 | 0.59053 | 0.0 | 83.69 Neigh | 0.031102 | 0.031102 | 0.031102 | 0.0 | 4.41 Comm | 0.017189 | 0.017189 | 0.017189 | 0.0 | 2.44 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.06 Other | | 0.0662 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456621 -515.50883 -515.50883 203.67563 -396.93579 67.687242 940.27544 -515.50883 0 456700 -515.51227 -515.51227 -7.4423763 -19.57546 12.538161 -15.28983 -515.51227 0 456800 -515.51228 -515.51228 -0.74217807 -0.30338461 -1.1863248 -0.7368248 -515.51228 0 456900 -515.51228 -515.51228 -0.083893011 0.043860404 -0.17622748 -0.11931196 -515.51228 0 457000 -515.51228 -515.51228 0.013350752 0.22743042 -0.2120042 0.024626038 -515.51228 0 457100 -515.51228 -515.51228 6.9812397e-06 0.0004348479 7.461346e-05 -0.00048851764 -515.51228 0 457200 -515.51228 -515.51228 1.4349973e-07 -5.7376023e-09 -2.8857092e-07 7.2480771e-07 -515.51228 0 457300 -515.51228 -515.51228 -2.0244486e-08 1.4649402e-08 -2.2990586e-08 -5.2392275e-08 -515.51228 0 457321 -515.51228 -515.51228 -3.0661145e-09 5.0707845e-09 -2.0701133e-09 -1.2199015e-08 -515.51228 0 Loop time of 1.25233 on 1 procs for 700 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.508825567 -515.512283002 -515.512283002 Force two-norm initial, final = 0.85563 1.22827e-11 Force max component initial, final = 0.742982 9.63801e-12 Final line search alpha, max atom move = 1 9.63801e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0557 | 1.0557 | 1.0557 | 0.0 | 84.30 Neigh | 0.07774 | 0.07774 | 0.07774 | 0.0 | 6.21 Comm | 0.039186 | 0.039186 | 0.039186 | 0.0 | 3.13 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.06 Other | | 0.07868 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457321 -515.45362 -515.45362 184.93513 2.6122978 -126.38109 678.57418 -515.45362 0 457400 -515.45504 -515.45504 -5.3314153 -23.826345 9.3019463 -1.4698472 -515.45504 0 457500 -515.45506 -515.45506 -0.096079104 -0.33701721 0.055104523 -0.0063246292 -515.45506 0 457600 -515.45506 -515.45506 -0.010067044 0.029711573 -0.13677096 0.07685825 -515.45506 0 457700 -515.45506 -515.45506 -0.013284502 -0.013467883 -0.013040574 -0.01334505 -515.45506 0 457800 -515.45506 -515.45506 1.9597225e-07 4.7321088e-07 2.0421739e-07 -8.9511518e-08 -515.45506 0 457834 -515.45506 -515.45506 1.2426301e-08 5.9658916e-08 -4.1937844e-08 1.9557832e-08 -515.45506 0 Loop time of 0.690596 on 1 procs for 513 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.453620577 -515.455062877 -515.455062877 Force two-norm initial, final = 0.572213 7.58076e-11 Force max component initial, final = 0.536286 4.71574e-11 Final line search alpha, max atom move = 1 4.71574e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5755 | 0.5755 | 0.5755 | 0.0 | 83.33 Neigh | 0.034627 | 0.034627 | 0.034627 | 0.0 | 5.01 Comm | 0.020737 | 0.020737 | 0.020737 | 0.0 | 3.00 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.08 Other | | 0.05904 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457834 -515.36182 -515.36182 279.88751 -402.26535 82.080183 1159.8477 -515.36182 0 457900 -515.36644 -515.36644 9.4383546 15.639831 17.221328 -4.5460956 -515.36644 0 458000 -515.36651 -515.36651 2.4754143 1.5813413 2.5885806 3.2563209 -515.36651 0 458100 -515.36651 -515.36651 0.77878051 0.88783458 -0.58720754 2.0357145 -515.36651 0 458200 -515.36651 -515.36651 -0.032361829 -0.49459364 0.49611602 -0.098607868 -515.36651 0 458300 -515.36651 -515.36651 0.00053157938 -0.0042342046 0.028840257 -0.023011314 -515.36651 0 458400 -515.36651 -515.36651 0.00033613994 9.1111465e-05 0.0012065495 -0.00028924114 -515.36651 0 458500 -515.36651 -515.36651 4.8640946e-06 3.2311937e-06 8.9931554e-06 2.3679346e-06 -515.36651 0 458552 -515.36651 -515.36651 -8.3166516e-08 -9.0653481e-08 -8.5066959e-08 -7.377911e-08 -515.36651 0 Loop time of 1.03996 on 1 procs for 718 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.36181994 -515.366507215 -515.366507215 Force two-norm initial, final = 1.02487 1.48475e-10 Force max component initial, final = 0.91678 7.16876e-11 Final line search alpha, max atom move = 1 7.16876e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88317 | 0.88317 | 0.88317 | 0.0 | 84.92 Neigh | 0.033936 | 0.033936 | 0.033936 | 0.0 | 3.26 Comm | 0.041833 | 0.041833 | 0.041833 | 0.0 | 4.02 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.07 Other | | 0.0801 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458552 -515.27749 -515.27749 339.84169 -285.04672 119.51664 1185.0551 -515.27749 0 458600 -515.28194 -515.28194 -33.011957 10.387499 -133.55495 24.131577 -515.28194 0 458700 -515.2821 -515.2821 -0.17009662 -1.4437484 -0.55728106 1.4907396 -515.2821 0 458800 -515.2821 -515.2821 0.41316605 0.57479074 0.23356809 0.43113932 -515.2821 0 458900 -515.2821 -515.2821 0.023904868 -0.079889358 0.077931682 0.07367228 -515.2821 0 459000 -515.2821 -515.2821 -5.4381424e-05 -0.00012549582 -0.0001596865 0.00012203805 -515.2821 0 459100 -515.2821 -515.2821 -3.0338659e-07 2.8144162e-06 1.9715262e-06 -5.6961021e-06 -515.2821 0 459102 -515.2821 -515.2821 4.8891466e-07 1.7148375e-07 8.3098858e-07 4.6427166e-07 -515.2821 0 Loop time of 0.830824 on 1 procs for 550 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.277489998 -515.282103027 -515.282103027 Force two-norm initial, final = 1.01896 8.56631e-10 Force max component initial, final = 0.936932 6.57148e-10 Final line search alpha, max atom move = 1 6.57148e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68165 | 0.68165 | 0.68165 | 0.0 | 82.04 Neigh | 0.035291 | 0.035291 | 0.035291 | 0.0 | 4.25 Comm | 0.022044 | 0.022044 | 0.022044 | 0.0 | 2.65 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.08 Other | | 0.09101 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459102 -515.20305 -515.20305 316.75488 -311.76979 146.56307 1115.4713 -515.20305 0 459200 -515.20694 -515.20694 -29.781115 -36.980191 -36.724158 -15.638996 -515.20694 0 459300 -515.20694 -515.20694 0.71674831 3.0439102 -0.36201286 -0.53165241 -515.20694 0 459400 -515.20694 -515.20694 0.10967638 0.15819111 -0.78159768 0.95243572 -515.20694 0 459500 -515.20694 -515.20694 -0.079085429 -0.13355462 -0.032512283 -0.071189383 -515.20694 0 459600 -515.20694 -515.20694 0.0014604779 0.0025205265 0.00087780783 0.00098309928 -515.20694 0 459700 -515.20694 -515.20694 6.4098522e-06 -8.6390197e-07 -6.5635696e-05 8.5729154e-05 -515.20694 0 459740 -515.20694 -515.20694 1.555801e-06 5.3097073e-06 2.7654878e-06 -3.407792e-06 -515.20694 0 Loop time of 0.962365 on 1 procs for 638 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.203052642 -515.206944857 -515.206944857 Force two-norm initial, final = 0.966976 5.52295e-09 Force max component initial, final = 0.882174 4.20101e-09 Final line search alpha, max atom move = 1 4.20101e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83003 | 0.83003 | 0.83003 | 0.0 | 86.25 Neigh | 0.037681 | 0.037681 | 0.037681 | 0.0 | 3.92 Comm | 0.024455 | 0.024455 | 0.024455 | 0.0 | 2.54 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.08 Other | | 0.06933 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459740 -515.13994 -515.13994 300.96329 -271.60741 170.49382 1004.0034 -515.13994 0 459800 -515.14288 -515.14288 -105.52968 -114.73501 -193.6921 -8.1619339 -515.14288 0 459900 -515.14294 -515.14294 4.5844416 3.3050637 2.1080551 8.340206 -515.14294 0 460000 -515.14294 -515.14294 0.89281392 -0.98905031 2.8028689 0.86462316 -515.14294 0 460100 -515.14294 -515.14294 2.3371194 3.0414949 1.0904426 2.8794208 -515.14294 0 460200 -515.14294 -515.14294 0.006041709 0.18991023 -0.082900521 -0.088884578 -515.14294 0 460300 -515.14294 -515.14294 0.0016816094 0.021509292 -0.010360049 -0.0061044156 -515.14294 0 460400 -515.14294 -515.14294 0.00022754279 0.00041045517 0.00020009413 7.207906e-05 -515.14294 0 460500 -515.14294 -515.14294 -0.00023902757 -0.0002991903 0.00011615936 -0.00053405178 -515.14294 0 460535 -515.14294 -515.14294 2.3782812e-06 2.9885771e-06 2.0352737e-06 2.1109927e-06 -515.14294 0 Loop time of 1.1922 on 1 procs for 795 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.139939237 -515.142940365 -515.142940365 Force two-norm initial, final = 0.869582 3.31837e-09 Force max component initial, final = 0.794235 2.36511e-09 Final line search alpha, max atom move = 1 2.36511e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99897 | 0.99897 | 0.99897 | 0.0 | 83.79 Neigh | 0.054403 | 0.054403 | 0.054403 | 0.0 | 4.56 Comm | 0.045489 | 0.045489 | 0.045489 | 0.0 | 3.82 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.07 Other | | 0.09228 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 91 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460535 -515.09053 -515.09053 308.63109 -142.35695 197.04126 871.20897 -515.09053 0 460600 -515.09262 -515.09262 -13.814106 -26.617759 -2.5005449 -12.324015 -515.09262 0 460700 -515.09265 -515.09265 -0.74992991 -1.0116479 -1.2152636 -0.022878225 -515.09265 0 460800 -515.09265 -515.09265 -0.16217536 -0.26337599 0.00069311835 -0.2238432 -515.09265 0 460900 -515.09265 -515.09265 0.01297564 0.0098067168 0.018637011 0.010483192 -515.09265 0 461000 -515.09265 -515.09265 7.348131e-05 0.00010462837 6.5764372e-05 5.0051184e-05 -515.09265 0 461066 -515.09265 -515.09265 3.4652996e-06 4.8892456e-06 2.9196209e-06 2.5870323e-06 -515.09265 0 Loop time of 0.898978 on 1 procs for 531 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.090532072 -515.092651893 -515.092651893 Force two-norm initial, final = 0.743631 4.9696e-09 Force max component initial, final = 0.689365 3.87006e-09 Final line search alpha, max atom move = 1 3.87006e-09 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75912 | 0.75912 | 0.75912 | 0.0 | 84.44 Neigh | 0.033972 | 0.033972 | 0.033972 | 0.0 | 3.78 Comm | 0.020077 | 0.020077 | 0.020077 | 0.0 | 2.23 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.07 Other | | 0.08507 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461066 -515.05604 -515.05604 257.51794 -83.002072 155.36047 700.19542 -515.05604 0 461100 -515.05721 -515.05721 -52.685674 -53.601336 -7.8771029 -96.578584 -515.05721 0 461200 -515.05726 -515.05726 -0.034370539 -1.0522548 1.313572 -0.36442878 -515.05726 0 461300 -515.05726 -515.05726 0.93130601 0.44986584 0.012373171 2.331679 -515.05726 0 461400 -515.05726 -515.05726 0.023733433 0.20735681 0.042600882 -0.17875739 -515.05726 0 461479 -515.05726 -515.05726 0.00019265697 0.00074916328 0.00097184915 -0.0011430415 -515.05726 0 Loop time of 0.747894 on 1 procs for 413 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.056037136 -515.057262981 -515.057262981 Force two-norm initial, final = 0.590296 3.47934e-06 Force max component initial, final = 0.554189 9.04684e-07 Final line search alpha, max atom move = 1 9.04684e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59274 | 0.59274 | 0.59274 | 0.0 | 79.25 Neigh | 0.075804 | 0.075804 | 0.075804 | 0.0 | 10.14 Comm | 0.032187 | 0.032187 | 0.032187 | 0.0 | 4.30 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.07 Other | | 0.04654 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461479 -515.036 -515.036 215.43348 -2.9128691 91.158051 558.05526 -515.036 0 461500 -515.03649 -515.03649 11.306757 13.568556 14.184197 6.1675193 -515.03649 0 461600 -515.03658 -515.03658 -1.3120168 -2.293298 -1.0253688 -0.61738374 -515.03658 0 461700 -515.03658 -515.03658 -0.013763135 -0.095590189 -0.083317014 0.1376178 -515.03658 0 461800 -515.03658 -515.03658 -0.014748514 0.019986389 0.057781648 -0.12201358 -515.03658 0 461900 -515.03658 -515.03658 0.010574969 0.010280436 0.014346592 0.0070978784 -515.03658 0 462000 -515.03658 -515.03658 0.0033864609 0.0022786322 0.0045823673 0.0032983833 -515.03658 0 462080 -515.03658 -515.03658 -5.4366972e-06 -4.9883606e-05 0.00013745067 -0.00010387716 -515.03658 0 Loop time of 0.942711 on 1 procs for 601 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.035997985 -515.036584546 -515.036584546 Force two-norm initial, final = 0.457375 2.57091e-07 Force max component initial, final = 0.441779 1.08827e-07 Final line search alpha, max atom move = 1 1.08827e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78071 | 0.78071 | 0.78071 | 0.0 | 82.82 Neigh | 0.030541 | 0.030541 | 0.030541 | 0.0 | 3.24 Comm | 0.023613 | 0.023613 | 0.023613 | 0.0 | 2.50 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.07 Other | | 0.107 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462080 -515.02976 -515.02976 106.33495 45.051881 23.375063 250.57791 -515.02976 0 462100 -515.02987 -515.02987 -0.50591302 -5.7381484 -4.7344327 8.954842 -515.02987 0 462200 -515.02991 -515.02991 5.3621048 6.1745425 1.9617445 7.9500276 -515.02991 0 462300 -515.02991 -515.02991 -1.4728836 -5.5157268 -0.18611602 1.2831919 -515.02991 0 462400 -515.02991 -515.02991 -1.5223901 -0.47273106 -2.5318734 -1.5625657 -515.02991 0 462500 -515.02991 -515.02991 0.20386825 0.12231652 0.24563383 0.2436544 -515.02991 0 462600 -515.02991 -515.02991 -0.088995272 -0.20192887 -0.014587805 -0.05046914 -515.02991 0 462700 -515.02991 -515.02991 -0.0080605564 -0.10593925 0.064994034 0.016763544 -515.02991 0 462800 -515.02991 -515.02991 -0.1254631 -0.041164986 0.17991716 -0.51514148 -515.02991 0 462900 -515.02991 -515.02991 -0.00025197616 0.00025227151 -0.0016727844 0.00066458444 -515.02991 0 463000 -515.02991 -515.02991 -1.6817521e-06 3.7258253e-06 -4.7538071e-06 -4.0172746e-06 -515.02991 0 463059 -515.02991 -515.02991 2.4419307e-06 3.8303822e-06 2.5641713e-06 9.3123856e-07 -515.02991 0 Loop time of 1.38743 on 1 procs for 979 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.029763212 -515.029912116 -515.029912116 Force two-norm initial, final = 0.206463 3.73161e-09 Force max component initial, final = 0.198398 3.03297e-09 Final line search alpha, max atom move = 1 3.03297e-09 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1885 | 1.1885 | 1.1885 | 0.0 | 85.67 Neigh | 0.01611 | 0.01611 | 0.01611 | 0.0 | 1.16 Comm | 0.035368 | 0.035368 | 0.035368 | 0.0 | 2.55 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.08 Other | | 0.1461 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463059 -515.0361 -515.0361 8.8661494 87.360428 19.797593 -80.559572 -515.0361 0 463100 -515.03614 -515.03614 -0.35640765 -0.57991825 0.11353215 -0.60283686 -515.03614 0 463200 -515.03614 -515.03614 0.50199525 0.71804129 0.36868801 0.41925644 -515.03614 0 463300 -515.03614 -515.03614 -0.034136265 -0.040946172 -0.024768954 -0.036693668 -515.03614 0 463400 -515.03614 -515.03614 0.00050918262 0.00082115763 0.00015457013 0.00055182009 -515.03614 0 463500 -515.03614 -515.03614 -5.8432186e-07 -1.1438125e-06 -1.1183e-07 -4.973231e-07 -515.03614 0 463600 -515.03614 -515.03614 5.185083e-09 -5.8237185e-09 2.4514781e-08 -3.1358137e-09 -515.03614 0 463615 -515.03614 -515.03614 5.6885622e-09 2.7327242e-09 4.6366339e-09 9.6963287e-09 -515.03614 0 Loop time of 0.799827 on 1 procs for 556 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.03609838 -515.036135662 -515.036135662 Force two-norm initial, final = 0.0999721 9.15256e-12 Force max component initial, final = 0.069174 7.67798e-12 Final line search alpha, max atom move = 1 7.67798e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69793 | 0.69793 | 0.69793 | 0.0 | 87.26 Neigh | 0.0060072 | 0.0060072 | 0.0060072 | 0.0 | 0.75 Comm | 0.019447 | 0.019447 | 0.019447 | 0.0 | 2.43 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.08 Other | | 0.07569 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463615 -515.05427 -515.05427 -28.879784 182.70863 -3.1653724 -266.18261 -515.05427 0 463700 -515.05455 -515.05455 -1.4118824 -13.258713 0.56722979 8.4558362 -515.05455 0 463800 -515.05455 -515.05455 0.30107319 0.55515053 0.63012154 -0.28205252 -515.05455 0 463900 -515.05456 -515.05456 0.37970119 -1.7749999 1.5135343 1.4005692 -515.05456 0 464000 -515.05456 -515.05456 -0.69829324 -0.36698745 -0.82981989 -0.89807239 -515.05456 0 464100 -515.05456 -515.05456 0.023087741 0.021251879 0.026445234 0.021566111 -515.05456 0 464200 -515.05456 -515.05456 3.9530385e-05 0.0003600003 0.0014227133 -0.0016641224 -515.05456 0 464300 -515.05456 -515.05456 1.8683218e-05 2.0801955e-05 5.808638e-05 -2.2838679e-05 -515.05456 0 464400 -515.05456 -515.05456 7.8471487e-08 5.3604601e-07 -6.1563685e-07 3.150053e-07 -515.05456 0 464500 -515.05456 -515.05456 3.1176208e-08 5.3048071e-08 5.6954079e-08 -1.6473527e-08 -515.05456 0 464505 -515.05456 -515.05456 -7.4537157e-09 -5.6317848e-09 -7.7300155e-09 -8.999347e-09 -515.05456 0 Loop time of 1.27701 on 1 procs for 890 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.054271203 -515.054555294 -515.054555294 Force two-norm initial, final = 0.267561 1.73473e-11 Force max component initial, final = 0.210769 7.12622e-12 Final line search alpha, max atom move = 1 7.12622e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1089 | 1.1089 | 1.1089 | 0.0 | 86.84 Neigh | 0.032289 | 0.032289 | 0.032289 | 0.0 | 2.53 Comm | 0.033316 | 0.033316 | 0.033316 | 0.0 | 2.61 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.08 Other | | 0.1013 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464505 -515.08411 -515.08411 -86.967834 256.61593 -79.016151 -438.50328 -515.08411 0 464600 -515.08486 -515.08486 8.5373476 7.4404335 12.407169 5.7644407 -515.08486 0 464700 -515.08486 -515.08486 -0.10236659 1.8194777 0.14429112 -2.2708686 -515.08486 0 464777 -515.08486 -515.08486 0.098113909 0.095903332 0.10380745 0.094630947 -515.08486 0 Loop time of 0.351274 on 1 procs for 272 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.084109094 -515.084861761 -515.084861761 Force two-norm initial, final = 0.427045 0.000134926 Force max component initial, final = 0.347204 8.21922e-05 Final line search alpha, max atom move = 1 8.21922e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29718 | 0.29718 | 0.29718 | 0.0 | 84.60 Neigh | 0.012402 | 0.012402 | 0.012402 | 0.0 | 3.53 Comm | 0.010587 | 0.010587 | 0.010587 | 0.0 | 3.01 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.09 Other | | 0.03072 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464777 -515.12633 -515.12633 -198.39182 189.15651 -123.85433 -660.47764 -515.12633 0 464800 -515.12775 -515.12775 41.146773 76.831788 20.694509 25.914023 -515.12775 0 464900 -515.12792 -515.12792 -3.7260664 -6.4768246 -0.93975154 -3.7616231 -515.12792 0 465000 -515.12792 -515.12792 -1.4545675 1.9514492 -2.8337331 -3.4814185 -515.12792 0 465100 -515.12792 -515.12792 -0.84069207 1.0952691 -2.4499908 -1.1673546 -515.12792 0 465200 -515.12792 -515.12792 0.1218695 0.2550258 -0.089942186 0.20052489 -515.12792 0 465300 -515.12792 -515.12792 0.0015395431 0.0058060386 0.0023387019 -0.0035261114 -515.12792 0 465400 -515.12792 -515.12792 7.0183976e-06 8.2792096e-05 4.0510573e-05 -0.00010224748 -515.12792 0 465500 -515.12792 -515.12792 3.6923473e-07 5.8092796e-07 1.7953732e-07 3.472389e-07 -515.12792 0 465600 -515.12792 -515.12792 3.7802124e-08 4.0446372e-08 2.8688181e-08 4.427182e-08 -515.12792 0 465624 -515.12792 -515.12792 -7.8486945e-10 5.3237476e-09 -2.2780078e-10 -7.4505552e-09 -515.12792 0 Loop time of 1.48378 on 1 procs for 847 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.126328786 -515.127920899 -515.127920899 Force two-norm initial, final = 0.581353 7.62277e-12 Force max component initial, final = 0.522921 5.89898e-12 Final line search alpha, max atom move = 1 5.89898e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.246 | 1.246 | 1.246 | 0.0 | 83.98 Neigh | 0.062576 | 0.062576 | 0.062576 | 0.0 | 4.22 Comm | 0.034927 | 0.034927 | 0.034927 | 0.0 | 2.35 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.07 Other | | 0.139 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465624 -515.18169 -515.18169 -275.77442 195.01981 -128.79322 -893.54984 -515.18169 0 465700 -515.18436 -515.18436 -18.095626 5.5798359 -1.7341424 -58.132571 -515.18436 0 465800 -515.18442 -515.18442 -13.632463 -0.254815 -26.303763 -14.338811 -515.18442 0 465900 -515.18442 -515.18442 -0.71604006 -2.3553432 -3.5177235 3.7249465 -515.18442 0 466000 -515.18442 -515.18442 -0.25856319 0.080629242 -0.36883568 -0.48748313 -515.18442 0 466100 -515.18442 -515.18442 0.027940177 -0.015363484 0.067024107 0.032159908 -515.18442 0 466134 -515.18442 -515.18442 -4.2186606e-05 0.0012019262 0.0015092655 -0.0028377516 -515.18442 0 Loop time of 0.797468 on 1 procs for 510 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.181689333 -515.184424647 -515.184424647 Force two-norm initial, final = 0.764502 4.31624e-06 Force max component initial, final = 0.707337 2.24647e-06 Final line search alpha, max atom move = 1 2.24647e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66166 | 0.66166 | 0.66166 | 0.0 | 82.97 Neigh | 0.059113 | 0.059113 | 0.059113 | 0.0 | 7.41 Comm | 0.020594 | 0.020594 | 0.020594 | 0.0 | 2.58 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.07 Other | | 0.05546 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466134 -515.24958 -515.24958 -314.8642 259.90314 -127.8949 -1076.6008 -515.24958 0 466200 -515.2532 -515.2532 -89.121144 -75.116818 -43.877072 -148.36954 -515.2532 0 466300 -515.25333 -515.25333 1.410947 0.37264856 2.687815 1.1723774 -515.25333 0 466400 -515.25334 -515.25334 0.64903785 1.6750347 -1.3011904 1.5732693 -515.25334 0 466500 -515.25334 -515.25334 0.20871207 0.23664511 0.21990604 0.16958506 -515.25334 0 466549 -515.25334 -515.25334 0.0074264756 0.028081866 0.03788437 -0.043686809 -515.25334 0 Loop time of 0.714229 on 1 procs for 415 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.249584684 -515.253335479 -515.253335479 Force two-norm initial, final = 0.91929 7.09019e-05 Force max component initial, final = 0.852032 3.45771e-05 Final line search alpha, max atom move = 1 3.45771e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54106 | 0.54106 | 0.54106 | 0.0 | 75.75 Neigh | 0.10621 | 0.10621 | 0.10621 | 0.0 | 14.87 Comm | 0.018927 | 0.018927 | 0.018927 | 0.0 | 2.65 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.06 Other | | 0.04748 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 95 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466549 -515.32898 -515.32898 -431.67392 150.81076 -158.01269 -1287.8198 -515.32898 0 466600 -515.33377 -515.33377 -53.755677 -50.305798 -37.620955 -73.340277 -515.33377 0 466700 -515.3339 -515.3339 -3.132789 1.1637625 -0.12032422 -10.441805 -515.3339 0 466800 -515.33391 -515.33391 -3.5618855 -2.113352 0.77710233 -9.3494068 -515.33391 0 466900 -515.33391 -515.33391 1.2288283 0.73249133 1.5008586 1.4531349 -515.33391 0 467000 -515.33391 -515.33391 0.27504288 0.50716078 0.097303726 0.22066414 -515.33391 0 467033 -515.33391 -515.33391 -0.021062728 -0.063985609 0.034975445 -0.034178021 -515.33391 0 Loop time of 0.76505 on 1 procs for 484 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.328975631 -515.333909618 -515.333909618 Force two-norm initial, final = 1.07352 6.41785e-05 Force max component initial, final = 1.01891 5.0601e-05 Final line search alpha, max atom move = 1 5.0601e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57196 | 0.57196 | 0.57196 | 0.0 | 74.76 Neigh | 0.087546 | 0.087546 | 0.087546 | 0.0 | 11.44 Comm | 0.034646 | 0.034646 | 0.034646 | 0.0 | 4.53 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.07 Other | | 0.07024 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467033 -515.41754 -515.41754 -419.97611 210.82428 -141.61768 -1329.1349 -515.41754 0 467100 -515.42269 -515.42269 -49.717795 -30.967624 -49.677602 -68.50816 -515.42269 0 467200 -515.42277 -515.42277 -0.30431526 -0.13110784 -0.29607643 -0.48576151 -515.42277 0 467300 -515.42277 -515.42277 -0.020101496 0.019320374 -0.23176324 0.15213837 -515.42277 0 467380 -515.42277 -515.42277 0.016987574 -0.047282676 -0.057921191 0.15616659 -515.42277 0 Loop time of 0.48271 on 1 procs for 347 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.417544564 -515.422774309 -515.422774309 Force two-norm initial, final = 1.11139 0.000155978 Force max component initial, final = 1.05122 0.000123526 Final line search alpha, max atom move = 1 0.000123526 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38314 | 0.38314 | 0.38314 | 0.0 | 79.37 Neigh | 0.045269 | 0.045269 | 0.045269 | 0.0 | 9.38 Comm | 0.015157 | 0.015157 | 0.015157 | 0.0 | 3.14 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.08 Other | | 0.03868 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467380 -515.50928 -515.50928 -369.32069 206.93652 -111.59217 -1203.3064 -515.50928 0 467400 -515.5131 -515.5131 -61.232625 -132.86017 26.413724 -77.251431 -515.5131 0 467500 -515.51399 -515.51399 -1.6113924 4.7176915 15.139891 -24.69176 -515.51399 0 467600 -515.514 -515.514 1.8981562 2.1097906 2.1745173 1.4101607 -515.514 0 467700 -515.514 -515.514 0.32910271 0.47277241 0.47952516 0.035010568 -515.514 0 467800 -515.514 -515.514 0.045930247 0.054555029 0.39189945 -0.30866373 -515.514 0 467900 -515.514 -515.514 0.0059623161 0.024692669 -0.025456022 0.018650301 -515.514 0 468000 -515.514 -515.514 -0.0065384361 0.0025463976 -0.023969458 0.0018077524 -515.514 0 468100 -515.514 -515.514 0.0013772353 0.0003524735 0.00064819938 0.003131033 -515.514 0 468200 -515.514 -515.514 1.3669396e-06 2.7489287e-06 5.1085677e-06 -3.7566776e-06 -515.514 0 468300 -515.514 -515.514 -4.3861624e-09 2.8024478e-08 -2.5825564e-08 -1.5357402e-08 -515.514 0 468331 -515.514 -515.514 4.5884062e-08 5.7996063e-08 1.1319688e-08 6.8336436e-08 -515.514 0 Loop time of 1.37486 on 1 procs for 951 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.509280994 -515.51399731 -515.51399731 Force two-norm initial, final = 1.01124 7.42754e-11 Force max component initial, final = 0.951375 5.40347e-11 Final line search alpha, max atom move = 1 5.40347e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1461 | 1.1461 | 1.1461 | 0.0 | 83.36 Neigh | 0.046176 | 0.046176 | 0.046176 | 0.0 | 3.36 Comm | 0.035925 | 0.035925 | 0.035925 | 0.0 | 2.61 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.08 Other | | 0.1454 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468331 -515.59658 -515.59658 -311.80469 222.09447 -117.75893 -1039.7496 -515.59658 0 468400 -515.60013 -515.60013 -0.48301411 2.4897838 -33.225174 29.286348 -515.60013 0 468500 -515.60021 -515.60021 0.32604019 3.9338866 2.0691634 -5.0249295 -515.60021 0 468600 -515.60021 -515.60021 -0.070538154 -0.41037294 0.083921087 0.11483739 -515.60021 0 468700 -515.60021 -515.60021 -0.00011900102 -0.016069228 0.016129016 -0.00041679099 -515.60021 0 468800 -515.60021 -515.60021 2.3908514e-08 8.3345458e-07 -5.3714214e-07 -2.245869e-07 -515.60021 0 468900 -515.60021 -515.60021 -1.0764549e-08 -3.8948183e-09 -2.0226184e-08 -8.1726443e-09 -515.60021 0 468917 -515.60021 -515.60021 8.5726704e-09 3.1102192e-08 6.3720537e-09 -1.1756234e-08 -515.60021 0 Loop time of 0.852255 on 1 procs for 586 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.596580987 -515.60020768 -515.60020768 Force two-norm initial, final = 0.882744 2.81004e-11 Force max component initial, final = 0.821804 2.4572e-11 Final line search alpha, max atom move = 1 2.4572e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71537 | 0.71537 | 0.71537 | 0.0 | 83.94 Neigh | 0.043437 | 0.043437 | 0.043437 | 0.0 | 5.10 Comm | 0.024199 | 0.024199 | 0.024199 | 0.0 | 2.84 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.08 Other | | 0.06842 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468917 -515.66811 -515.66811 -302.51932 84.039376 -144.83685 -846.76048 -515.66811 0 469000 -515.67029 -515.67029 -2.3972917 -21.82428 26.057027 -11.424622 -515.67029 0 469100 -515.67032 -515.67032 -4.2249553 -1.7447095 -3.8515497 -7.0786066 -515.67032 0 469200 -515.67032 -515.67032 -3.5678071 -4.8332383 -2.5509303 -3.3192527 -515.67032 0 469300 -515.67032 -515.67032 0.02128758 0.0039770827 0.0098452846 0.050040373 -515.67032 0 469400 -515.67032 -515.67032 0.02526776 0.043760173 0.0063938681 0.025649239 -515.67032 0 469500 -515.67032 -515.67032 0.00010176946 0.00099429133 0.00048399316 -0.0011729761 -515.67032 0 469600 -515.67032 -515.67032 5.1353936e-05 7.6207934e-05 6.2490154e-05 1.5363721e-05 -515.67032 0 469700 -515.67032 -515.67032 -9.5141146e-10 4.6131914e-09 3.0454629e-09 -1.0512889e-08 -515.67032 0 469771 -515.67032 -515.67032 -1.3325972e-09 -1.3721456e-09 -2.8358838e-09 2.1023788e-10 -515.67032 0 Loop time of 1.23635 on 1 procs for 854 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.668114942 -515.670319963 -515.670319963 Force two-norm initial, final = 0.710637 3.08902e-12 Force max component initial, final = 0.669093 2.24051e-12 Final line search alpha, max atom move = 1 2.24051e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.031 | 1.031 | 1.031 | 0.0 | 83.39 Neigh | 0.059386 | 0.059386 | 0.059386 | 0.0 | 4.80 Comm | 0.049867 | 0.049867 | 0.049867 | 0.0 | 4.03 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.08 Other | | 0.09493 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469771 -515.71272 -515.71272 -200.26854 22.795952 -86.566792 -537.03477 -515.71272 0 469800 -515.71344 -515.71344 4.7103837 0.76658922 -8.0539195 21.418481 -515.71344 0 469900 -515.71352 -515.71352 -1.0663256 -2.8519548 0.081823082 -0.42884519 -515.71352 0 470000 -515.71353 -515.71353 -0.28155437 0.010195789 2.9044349 -3.7592939 -515.71353 0 470100 -515.71353 -515.71353 -0.24678664 -0.57748264 -1.3824646 1.2195873 -515.71353 0 470200 -515.71353 -515.71353 0.058199715 -0.11745374 -0.48909326 0.78114615 -515.71353 0 470300 -515.71353 -515.71353 -5.2375787e-05 -0.0019073385 -0.0014486804 0.0031988915 -515.71353 0 470400 -515.71353 -515.71353 -1.5926416e-06 6.311642e-06 1.9608789e-06 -1.3050446e-05 -515.71353 0 470500 -515.71353 -515.71353 -1.7811318e-07 8.2638254e-06 -6.2777147e-06 -2.5204502e-06 -515.71353 0 470566 -515.71353 -515.71353 -2.1092809e-08 -7.134269e-08 -7.9930636e-09 1.6057328e-08 -515.71353 0 Loop time of 1.23218 on 1 procs for 795 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.712716688 -515.713526422 -515.713526422 Force two-norm initial, final = 0.445999 5.8491e-11 Force max component initial, final = 0.424261 5.63498e-11 Final line search alpha, max atom move = 1 5.63498e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0768 | 1.0768 | 1.0768 | 0.0 | 87.39 Neigh | 0.036166 | 0.036166 | 0.036166 | 0.0 | 2.94 Comm | 0.029819 | 0.029819 | 0.029819 | 0.0 | 2.42 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.07 Other | | 0.08828 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470566 -515.72387 -515.72387 -14.127618 48.121678 -5.3168226 -85.187711 -515.72387 0 470600 -515.72394 -515.72394 -24.527449 -22.657455 -27.731955 -23.192938 -515.72394 0 470700 -515.72395 -515.72395 -4.2016374 -5.0583453 -2.8338602 -4.7127066 -515.72395 0 470800 -515.72395 -515.72395 2.9661212 3.5139676 2.5982249 2.7861712 -515.72395 0 470900 -515.72395 -515.72395 1.9343063 2.50441 1.7085162 1.5899928 -515.72395 0 471000 -515.72395 -515.72395 0.69020145 0.12637779 0.20085684 1.7433697 -515.72395 0 471100 -515.72395 -515.72395 -0.21526538 -0.47898083 -0.10995617 -0.056859138 -515.72395 0 471200 -515.72395 -515.72395 -0.15263189 -0.21690195 0.054355277 -0.29534899 -515.72395 0 471300 -515.72395 -515.72395 -0.00037358779 -0.0011771515 -0.00049914901 0.00055553717 -515.72395 0 471344 -515.72395 -515.72395 -8.7244176e-05 -0.00023462842 0.0017937641 -0.0018208682 -515.72395 0 Loop time of 1.99885 on 1 procs for 778 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.723866852 -515.723949578 -515.723949578 Force two-norm initial, final = 0.084741 2.03142e-06 Force max component initial, final = 0.0672899 1.43834e-06 Final line search alpha, max atom move = 1 1.43834e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7422 | 1.7422 | 1.7422 | 0.0 | 87.16 Neigh | 0.034351 | 0.034351 | 0.034351 | 0.0 | 1.72 Comm | 0.081821 | 0.081821 | 0.081821 | 0.0 | 4.09 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.05 Other | | 0.1394 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471344 -515.70137 -515.70137 163.85351 31.377349 78.911782 381.27141 -515.70137 0 471400 -515.70189 -515.70189 -4.5771461 -3.0419203 -3.8243404 -6.8651777 -515.70189 0 471500 -515.70191 -515.70191 2.4642 2.3087219 1.8677242 3.216154 -515.70191 0 471600 -515.70191 -515.70191 0.15205318 -0.12217949 0.89736935 -0.31903031 -515.70191 0 471700 -515.70191 -515.70191 0.23298995 -0.60917115 -2.2762791 3.5844201 -515.70191 0 471800 -515.70191 -515.70191 -0.019264237 -0.01490305 -0.086155978 0.043266316 -515.70191 0 471900 -515.70191 -515.70191 0.00027998617 0.00049764351 0.00037498481 -3.2669815e-05 -515.70191 0 472000 -515.70191 -515.70191 -1.5731541e-05 -2.292839e-05 -3.2163776e-05 7.8975416e-06 -515.70191 0 472100 -515.70191 -515.70191 5.0329905e-08 1.0907619e-06 1.4746412e-07 -1.0872363e-06 -515.70191 0 472200 -515.70191 -515.70191 -1.8860202e-08 -2.2141097e-08 -2.8206723e-08 -6.2327861e-09 -515.70191 0 472222 -515.70191 -515.70191 -4.955503e-09 1.1165979e-09 -6.1477618e-09 -9.8353451e-09 -515.70191 0 Loop time of 1.35683 on 1 procs for 878 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.701369131 -515.701908891 -515.701908891 Force two-norm initial, final = 0.326177 1.16971e-11 Force max component initial, final = 0.301164 7.76881e-12 Final line search alpha, max atom move = 1 7.76881e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1779 | 1.1779 | 1.1779 | 0.0 | 86.82 Neigh | 0.017898 | 0.017898 | 0.017898 | 0.0 | 1.32 Comm | 0.070021 | 0.070021 | 0.070021 | 0.0 | 5.16 Output | 0.0064073 | 0.0064073 | 0.0064073 | 0.0 | 0.47 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.06 Other | | 0.08369 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472222 -515.65 -515.65 195.6161 -140.26917 101.29034 625.82713 -515.65 0 472300 -515.65155 -515.65155 6.8078842 -12.674948 3.9991694 29.099431 -515.65155 0 472400 -515.65156 -515.65156 -1.0464962 -0.73551163 -1.1265816 -1.2773952 -515.65156 0 472500 -515.65156 -515.65156 0.042629648 0.027660952 -0.10533978 0.20556777 -515.65156 0 472600 -515.65156 -515.65156 -0.91273311 -1.1406226 -0.76715172 -0.83042499 -515.65156 0 472642 -515.65156 -515.65156 0.054338536 0.048527947 0.055007143 0.059480517 -515.65156 0 Loop time of 0.5802 on 1 procs for 420 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.649999597 -515.651557779 -515.651557779 Force two-norm initial, final = 0.545739 8.07538e-05 Force max component initial, final = 0.494389 4.69854e-05 Final line search alpha, max atom move = 1 4.69854e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47551 | 0.47551 | 0.47551 | 0.0 | 81.96 Neigh | 0.027256 | 0.027256 | 0.027256 | 0.0 | 4.70 Comm | 0.015241 | 0.015241 | 0.015241 | 0.0 | 2.63 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.07 Other | | 0.06169 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472642 -515.57884 -515.57884 154.86539 -381.24331 72.489844 773.34963 -515.57884 0 472700 -515.58137 -515.58137 13.179615 15.627093 12.33511 11.576643 -515.58137 0 472800 -515.5814 -515.5814 1.5449625 1.4396315 1.5280485 1.6672075 -515.5814 0 472900 -515.58141 -515.58141 -0.0503816 -0.097835804 0.083854774 -0.13716377 -515.58141 0 473000 -515.58141 -515.58141 0.0066433273 0.404772 0.050017947 -0.43485997 -515.58141 0 473100 -515.58141 -515.58141 0.0010595338 0.00034388598 0.0011163888 0.0017183265 -515.58141 0 473200 -515.58141 -515.58141 9.4409261e-08 -1.0345085e-06 1.0047847e-06 3.1295159e-07 -515.58141 0 473229 -515.58141 -515.58141 -7.2344524e-07 -1.2467256e-06 -1.3816949e-07 -7.8544065e-07 -515.58141 0 Loop time of 0.741243 on 1 procs for 587 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.578844066 -515.581405166 -515.581405166 Force two-norm initial, final = 0.725479 1.26017e-09 Force max component initial, final = 0.611014 9.85356e-10 Final line search alpha, max atom move = 1 9.85356e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63551 | 0.63551 | 0.63551 | 0.0 | 85.74 Neigh | 0.025057 | 0.025057 | 0.025057 | 0.0 | 3.38 Comm | 0.02054 | 0.02054 | 0.02054 | 0.0 | 2.77 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.08 Other | | 0.05942 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 43 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473229 -515.49711 -515.49711 187.69628 -479.68104 89.540064 953.22983 -515.49711 0 473300 -515.50055 -515.50055 -29.459519 -1.53556 -55.837976 -31.005022 -515.50055 0 473400 -515.50057 -515.50057 2.5074328 1.6591593 3.3953739 2.4677653 -515.50057 0 473500 -515.50057 -515.50057 0.40794973 -0.13181765 -1.8295405 3.1852074 -515.50057 0 473600 -515.50057 -515.50057 0.39068143 0.33022912 0.45496104 0.38685413 -515.50057 0 473700 -515.50057 -515.50057 -0.002248457 -0.054368591 0.0014790312 0.046144189 -515.50057 0 473800 -515.50057 -515.50057 -3.8229186e-05 -8.6924882e-05 -4.5611093e-06 -2.3201567e-05 -515.50057 0 473900 -515.50057 -515.50057 -1.2166346e-08 5.4598903e-08 -5.2856832e-08 -3.8241108e-08 -515.50057 0 473956 -515.50057 -515.50057 -2.0825882e-08 5.5702809e-08 -5.0129768e-08 -6.8050686e-08 -515.50057 0 Loop time of 0.993245 on 1 procs for 727 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.497110177 -515.500569953 -515.500569953 Force two-norm initial, final = 0.891168 8.08209e-11 Force max component initial, final = 0.753239 5.37651e-11 Final line search alpha, max atom move = 1 5.37651e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82523 | 0.82523 | 0.82523 | 0.0 | 83.08 Neigh | 0.042604 | 0.042604 | 0.042604 | 0.0 | 4.29 Comm | 0.040265 | 0.040265 | 0.040265 | 0.0 | 4.05 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.08 Other | | 0.08426 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473956 -515.41266 -515.41266 266.37021 -386.55821 125.06099 1060.6079 -515.41266 0 474000 -515.41649 -515.41649 9.2635015 3.8117692 5.4669733 18.511762 -515.41649 0 474100 -515.41658 -515.41658 -1.400858 4.7588455 -1.0794608 -7.8819588 -515.41658 0 474200 -515.41659 -515.41659 -0.74899764 -4.9531243 1.1932576 1.5128738 -515.41659 0 474300 -515.41659 -515.41659 -0.87439923 0.27717412 -1.6353623 -1.2650095 -515.41659 0 474400 -515.41659 -515.41659 0.15245674 0.12537866 0.15823382 0.17375776 -515.41659 0 474500 -515.41659 -515.41659 -0.0084582716 -0.18557075 -0.040767925 0.20096386 -515.41659 0 474600 -515.41659 -515.41659 -0.071976363 -0.086133404 -0.052190106 -0.077605578 -515.41659 0 474700 -515.41659 -515.41659 0.00082630804 -0.0095426985 0.010137102 0.0018845206 -515.41659 0 474796 -515.41659 -515.41659 5.6189992e-06 6.9047798e-06 6.7221577e-06 3.2300601e-06 -515.41659 0 Loop time of 1.09406 on 1 procs for 840 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.412663623 -515.416586879 -515.416586879 Force two-norm initial, final = 0.945053 8.05724e-09 Force max component initial, final = 0.838228 5.45932e-09 Final line search alpha, max atom move = 1 5.45932e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93911 | 0.93911 | 0.93911 | 0.0 | 85.84 Neigh | 0.042317 | 0.042317 | 0.042317 | 0.0 | 3.87 Comm | 0.02948 | 0.02948 | 0.02948 | 0.0 | 2.69 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.08 Other | | 0.08211 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474796 -515.33313 -515.33313 314.42321 -282.79581 150.32937 1075.7361 -515.33313 0 474800 -515.33457 -515.33457 -1223.4989 -1639.2888 -1901.5088 -129.69904 -515.33457 0 474900 -515.33691 -515.33691 9.2849603 21.27513 -1.4487024 8.0284529 -515.33691 0 475000 -515.33692 -515.33692 0.14741413 0.43507906 0.11776246 -0.11059914 -515.33692 0 475100 -515.33692 -515.33692 0.42503905 0.53776817 0.22829889 0.50905009 -515.33692 0 475200 -515.33692 -515.33692 -0.26646334 -0.36340342 -0.41432893 -0.021657654 -515.33692 0 475300 -515.33692 -515.33692 -0.027845495 -0.059875742 -0.043258053 0.019597309 -515.33692 0 475400 -515.33692 -515.33692 -0.0011617094 0.0025564982 -0.0074305556 0.0013889291 -515.33692 0 475500 -515.33692 -515.33692 -0.0031598721 -0.049855189 0.012139623 0.02823595 -515.33692 0 475586 -515.33692 -515.33692 -0.00076502988 -0.00092049504 -0.00097012181 -0.00040447279 -515.33692 0 Loop time of 1.02281 on 1 procs for 790 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.333128225 -515.336917519 -515.336917519 Force two-norm initial, final = 0.932734 1.10655e-06 Force max component initial, final = 0.850374 7.67032e-07 Final line search alpha, max atom move = 1 7.67032e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87159 | 0.87159 | 0.87159 | 0.0 | 85.22 Neigh | 0.048049 | 0.048049 | 0.048049 | 0.0 | 4.70 Comm | 0.0273 | 0.0273 | 0.0273 | 0.0 | 2.67 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.08 Other | | 0.07494 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475586 -515.26255 -515.26255 268.75533 -356.40969 166.77828 995.89741 -515.26255 0 475600 -515.26519 -515.26519 39.696917 144.99684 -187.30232 161.39623 -515.26519 0 475700 -515.26564 -515.26564 -8.0626663 -9.3514207 -4.3620131 -10.474565 -515.26564 0 475800 -515.26564 -515.26564 0.49265459 0.22745874 0.27688491 0.97362012 -515.26564 0 475900 -515.26564 -515.26564 -0.43919425 -0.46391961 -0.27157116 -0.58209197 -515.26564 0 476000 -515.26564 -515.26564 -0.12077722 0.50233222 -0.19137082 -0.67329307 -515.26564 0 476100 -515.26564 -515.26564 0.0076079917 0.062472817 -0.013240663 -0.026408178 -515.26564 0 476111 -515.26564 -515.26564 0.027430803 0.047342304 0.022830143 0.012119963 -515.26564 0 Loop time of 0.662194 on 1 procs for 525 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.262549784 -515.265644818 -515.265644818 Force two-norm initial, final = 0.884418 4.29821e-05 Force max component initial, final = 0.787463 3.74487e-05 Final line search alpha, max atom move = 1 3.74487e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55297 | 0.55297 | 0.55297 | 0.0 | 83.51 Neigh | 0.03817 | 0.03817 | 0.03817 | 0.0 | 5.76 Comm | 0.019099 | 0.019099 | 0.019099 | 0.0 | 2.88 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.08 Other | | 0.05128 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476111 -515.20291 -515.20291 274.70774 -248.54204 181.58918 891.07609 -515.20291 0 476200 -515.20523 -515.20523 -1.5643462 -2.975506 3.8120864 -5.529619 -515.20523 0 476300 -515.20524 -515.20524 -0.84046549 -0.33645913 -1.3335257 -0.8514116 -515.20524 0 476400 -515.20524 -515.20524 0.090647626 0.54660713 -0.68579261 0.41112836 -515.20524 0 476500 -515.20524 -515.20524 0.010219516 0.00673038 0.01351533 0.010412839 -515.20524 0 476600 -515.20524 -515.20524 6.3115427e-07 1.8364887e-05 -1.8676298e-05 2.2048733e-06 -515.20524 0 476700 -515.20524 -515.20524 2.5379586e-08 3.3733128e-08 -2.1908772e-08 6.4314403e-08 -515.20524 0 476741 -515.20524 -515.20524 -1.6132938e-08 -1.7504627e-08 -1.9315029e-08 -1.1579157e-08 -515.20524 0 Loop time of 0.922622 on 1 procs for 630 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.202907328 -515.205242508 -515.205242508 Force two-norm initial, final = 0.776644 2.87092e-11 Force max component initial, final = 0.704741 1.52785e-11 Final line search alpha, max atom move = 1 1.52785e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76666 | 0.76666 | 0.76666 | 0.0 | 83.10 Neigh | 0.040539 | 0.040539 | 0.040539 | 0.0 | 4.39 Comm | 0.0356 | 0.0356 | 0.0356 | 0.0 | 3.86 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.08 Other | | 0.07894 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476741 -515.1568 -515.1568 279.59057 -122.85285 204.28205 757.3425 -515.1568 0 476800 -515.15832 -515.15832 -18.76058 18.131734 -61.737987 -12.675487 -515.15832 0 476900 -515.15837 -515.15837 -1.0466637 -0.25904668 1.7175873 -4.5985316 -515.15837 0 477000 -515.15837 -515.15837 0.66416241 -0.59675816 1.8446356 0.74460982 -515.15837 0 477100 -515.15837 -515.15837 0.08672769 1.3801448 -1.3100459 0.19008419 -515.15837 0 477200 -515.15837 -515.15837 -0.00078138494 0.00036097058 0.0096404306 -0.012345556 -515.15837 0 477300 -515.15837 -515.15837 2.744772e-06 0.00013951933 -0.00039346078 0.00026217577 -515.15837 0 477400 -515.15837 -515.15837 -7.4430835e-07 -4.3381245e-07 -1.0826189e-06 -7.1649366e-07 -515.15837 0 477500 -515.15837 -515.15837 7.1207731e-08 2.9174836e-08 1.3593242e-07 4.8515933e-08 -515.15837 0 477566 -515.15837 -515.15837 1.990044e-09 3.3106105e-09 1.8558522e-09 8.0366934e-10 -515.15837 0 Loop time of 1.12304 on 1 procs for 825 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.156804756 -515.158366954 -515.158366954 Force two-norm initial, final = 0.651308 3.95831e-12 Force max component initial, final = 0.59911 2.6197e-12 Final line search alpha, max atom move = 1 2.6197e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96085 | 0.96085 | 0.96085 | 0.0 | 85.56 Neigh | 0.044449 | 0.044449 | 0.044449 | 0.0 | 3.96 Comm | 0.030375 | 0.030375 | 0.030375 | 0.0 | 2.70 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.09 Other | | 0.08624 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477566 -515.12562 -515.12562 267.34167 -10.473876 210.47455 602.02435 -515.12562 0 477600 -515.12642 -515.12642 -42.580679 -67.755002 -22.847667 -37.139369 -515.12642 0 477700 -515.12649 -515.12649 -0.40830747 -0.96073676 1.2691337 -1.5333194 -515.12649 0 477800 -515.12649 -515.12649 -1.6173416 -1.9579606 -1.6353542 -1.25871 -515.12649 0 477900 -515.12649 -515.12649 -0.23456324 -0.21612992 0.17015649 -0.6577163 -515.12649 0 478000 -515.12649 -515.12649 -0.11216773 -0.11702909 -0.45955259 0.24007848 -515.12649 0 478100 -515.12649 -515.12649 0.0026129588 0.00069364921 0.00057478944 0.0065704378 -515.12649 0 478200 -515.12649 -515.12649 6.9448432e-05 7.6344992e-05 7.7828989e-05 5.4171313e-05 -515.12649 0 478300 -515.12649 -515.12649 -1.3312331e-07 -3.674094e-06 5.144905e-06 -1.8701809e-06 -515.12649 0 478400 -515.12649 -515.12649 -1.9093564e-07 -2.360737e-07 -8.6845119e-08 -2.4988811e-07 -515.12649 0 478500 -515.12649 -515.12649 -9.1055944e-09 -2.9967874e-09 -1.2452439e-08 -1.1867557e-08 -515.12649 0 478532 -515.12649 -515.12649 -1.9313487e-09 -1.0404879e-08 -6.8458919e-09 1.1456725e-08 -515.12649 0 Loop time of 1.31227 on 1 procs for 966 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.125616537 -515.126494427 -515.126494427 Force two-norm initial, final = 0.519373 1.41589e-11 Force max component initial, final = 0.47635 9.06528e-12 Final line search alpha, max atom move = 1 9.06528e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1329 | 1.1329 | 1.1329 | 0.0 | 86.33 Neigh | 0.026711 | 0.026711 | 0.026711 | 0.0 | 2.04 Comm | 0.045675 | 0.045675 | 0.045675 | 0.0 | 3.48 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.07 Other | | 0.1058 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478532 -515.10931 -515.10931 169.1835 23.608865 73.11316 410.82846 -515.10931 0 478600 -515.10963 -515.10963 -15.660676 -27.187736 -16.260023 -3.5342701 -515.10963 0 478700 -515.10963 -515.10963 0.013623001 1.3941623 -1.1233245 -0.22996881 -515.10963 0 478800 -515.10963 -515.10963 0.014228316 -0.025137218 -0.051648864 0.11947103 -515.10963 0 478900 -515.10963 -515.10963 -0.00030566392 -0.00049181785 -0.0085123765 0.0080872026 -515.10963 0 479000 -515.10963 -515.10963 -8.4847002e-06 -1.1684433e-05 -5.7713303e-06 -7.9983372e-06 -515.10963 0 479100 -515.10963 -515.10963 -1.3150731e-08 -2.4281308e-09 -2.1229547e-08 -1.5794515e-08 -515.10963 0 479200 -515.10963 -515.10963 -1.3713434e-08 -2.5400471e-08 -7.9580097e-09 -7.7818213e-09 -515.10963 0 479240 -515.10963 -515.10963 4.3020339e-09 6.2515459e-09 -6.9287751e-10 7.3474334e-09 -515.10963 0 Loop time of 0.984508 on 1 procs for 708 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.109309816 -515.109629454 -515.109629454 Force two-norm initial, final = 0.336988 7.99664e-12 Force max component initial, final = 0.325133 5.81484e-12 Final line search alpha, max atom move = 1 5.81484e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86532 | 0.86532 | 0.86532 | 0.0 | 87.89 Neigh | 0.023455 | 0.023455 | 0.023455 | 0.0 | 2.38 Comm | 0.024281 | 0.024281 | 0.024281 | 0.0 | 2.47 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.07 Other | | 0.07059 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479240 -515.10763 -515.10763 124.00395 114.18602 45.542173 212.28365 -515.10763 0 479300 -515.10768 -515.10768 0.55718696 0.45600038 0.28116685 0.93439365 -515.10768 0 479400 -515.10768 -515.10768 -0.87765988 -1.5807425 0.591395 -1.6436321 -515.10768 0 479500 -515.10769 -515.10769 0.0052297121 -0.10506605 1.152423 -1.0316679 -515.10769 0 479600 -515.10769 -515.10769 -0.062399926 -0.030100392 -0.083043576 -0.074055812 -515.10769 0 479700 -515.10769 -515.10769 -0.0047485992 -0.017674588 -0.00029267726 0.0037214678 -515.10769 0 479800 -515.10769 -515.10769 -0.0001824355 -0.00052254231 -9.7937815e-05 7.3173642e-05 -515.10769 0 479900 -515.10769 -515.10769 -7.0248899e-05 -3.8730727e-05 -9.2768004e-05 -7.9247967e-05 -515.10769 0 480000 -515.10769 -515.10769 1.882066e-08 3.6562054e-08 -1.2910622e-08 3.2810546e-08 -515.10769 0 480004 -515.10769 -515.10769 3.3182887e-08 -7.744838e-08 -7.6948565e-07 9.4648269e-07 -515.10769 0 Loop time of 0.962516 on 1 procs for 764 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.107625208 -515.107685256 -515.107685256 Force two-norm initial, final = 0.195209 1.09528e-09 Force max component initial, final = 0.168026 7.49168e-10 Final line search alpha, max atom move = 1 7.49168e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84606 | 0.84606 | 0.84606 | 0.0 | 87.90 Neigh | 0.014699 | 0.014699 | 0.014699 | 0.0 | 1.53 Comm | 0.025554 | 0.025554 | 0.025554 | 0.0 | 2.65 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.08 Other | | 0.07528 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480004 -515.11936 -515.11936 33.062404 172.68078 -14.888265 -58.6053 -515.11936 0 480100 -515.11947 -515.11947 -2.1699241 -3.064977 -5.3336504 1.8888549 -515.11947 0 480200 -515.11947 -515.11947 -0.29530364 4.4579477 -2.8349325 -2.5089262 -515.11947 0 480300 -515.11947 -515.11947 0.78698928 0.10164681 2.7958362 -0.53651514 -515.11947 0 480400 -515.11947 -515.11947 0.024452441 -0.014114183 -0.018896297 0.1063678 -515.11947 0 480500 -515.11947 -515.11947 -0.00054397428 0.00012094093 8.8494096e-05 -0.0018413579 -515.11947 0 480600 -515.11947 -515.11947 -0.00012165233 -0.00014712259 -0.00014361731 -7.4217103e-05 -515.11947 0 480700 -515.11947 -515.11947 -3.4977189e-06 -7.0885844e-06 -5.4726846e-06 2.0681123e-06 -515.11947 0 480800 -515.11947 -515.11947 2.7227717e-08 1.3937283e-08 2.8338279e-08 3.9407588e-08 -515.11947 0 Loop time of 0.995341 on 1 procs for 796 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.119359949 -515.119472888 -515.119472888 Force two-norm initial, final = 0.154257 4.90082e-11 Force max component initial, final = 0.136691 3.11952e-11 Final line search alpha, max atom move = 1 3.11952e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8188 | 0.8188 | 0.8188 | 0.0 | 82.26 Neigh | 0.045656 | 0.045656 | 0.045656 | 0.0 | 4.59 Comm | 0.050905 | 0.050905 | 0.050905 | 0.0 | 5.11 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.08 Other | | 0.07899 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480800 -515.14323 -515.14323 -87.922679 172.72991 -153.89151 -282.60644 -515.14323 0 480900 -515.14372 -515.14372 -3.6953312 -1.9934665 -8.0892103 -1.0033166 -515.14372 0 481000 -515.14372 -515.14372 0.44162205 -0.73597662 1.279608 0.78123473 -515.14372 0 481100 -515.14372 -515.14372 0.13062839 0.31118801 0.10744904 -0.026751887 -515.14372 0 481161 -515.14372 -515.14372 0.012818211 0.014653996 0.0078939702 0.015906666 -515.14372 0 Loop time of 0.900382 on 1 procs for 361 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.143229452 -515.143720299 -515.143720299 Force two-norm initial, final = 0.307538 5.35122e-05 Force max component initial, final = 0.223707 1.45639e-05 Final line search alpha, max atom move = 1 1.45639e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7608 | 0.7608 | 0.7608 | 0.0 | 84.50 Neigh | 0.054708 | 0.054708 | 0.054708 | 0.0 | 6.08 Comm | 0.013724 | 0.013724 | 0.013724 | 0.0 | 1.52 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.05 Other | | 0.07068 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481161 -515.1795 -515.1795 -128.58202 188.69552 -132.15828 -442.28329 -515.1795 0 481200 -515.1805 -515.1805 -9.5108919 20.326199 -21.768094 -27.090781 -515.1805 0 481300 -515.18056 -515.18056 -0.19940776 0.076321251 -1.2986224 0.62407789 -515.18056 0 481400 -515.18056 -515.18056 1.074639 0.92264449 1.5826614 0.7186112 -515.18056 0 481500 -515.18056 -515.18056 0.12729372 0.17513049 0.13594441 0.070806265 -515.18056 0 481538 -515.18056 -515.18056 -0.0024764322 -0.056804142 0.016490201 0.032884645 -515.18056 0 Loop time of 1.08559 on 1 procs for 377 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.179500562 -515.180559818 -515.180559818 Force two-norm initial, final = 0.422831 5.73691e-05 Force max component initial, final = 0.350074 4.49526e-05 Final line search alpha, max atom move = 1 4.49526e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84318 | 0.84318 | 0.84318 | 0.0 | 77.67 Neigh | 0.13862 | 0.13862 | 0.13862 | 0.0 | 12.77 Comm | 0.030261 | 0.030261 | 0.030261 | 0.0 | 2.79 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.04 Other | | 0.07293 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481538 -515.22836 -515.22836 -219.81213 187.13194 -116.45345 -730.11487 -515.22836 0 481600 -515.23033 -515.23033 -27.071223 -9.7805783 -1.5578579 -69.875234 -515.23033 0 481700 -515.23041 -515.23041 -2.0814856 7.153167 -7.3672689 -6.0303548 -515.23041 0 481800 -515.23041 -515.23041 -1.7969852 -1.9008061 0.10314909 -3.5932985 -515.23041 0 481900 -515.23041 -515.23041 0.0065169248 -0.21028189 -0.16261372 0.39244639 -515.23041 0 482000 -515.23041 -515.23041 -0.0058956261 0.0017687332 -0.010683514 -0.0087720977 -515.23041 0 482100 -515.23041 -515.23041 -0.0018107221 -0.0016160367 -0.0021014421 -0.0017146875 -515.23041 0 482200 -515.23041 -515.23041 4.9573901e-07 -9.8504498e-06 4.9815186e-06 6.3561482e-06 -515.23041 0 482300 -515.23041 -515.23041 -2.9548298e-08 6.2795578e-08 -1.8140914e-08 -1.3329956e-07 -515.23041 0 482395 -515.23041 -515.23041 -7.1763283e-09 1.5759979e-10 -1.394996e-08 -7.7366247e-09 -515.23041 0 Loop time of 1.25171 on 1 procs for 857 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.228361219 -515.230409425 -515.230409425 Force two-norm initial, final = 0.634539 1.54534e-11 Force max component initial, final = 0.577829 1.10385e-11 Final line search alpha, max atom move = 1 1.10385e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0365 | 1.0365 | 1.0365 | 0.0 | 82.81 Neigh | 0.054159 | 0.054159 | 0.054159 | 0.0 | 4.33 Comm | 0.05255 | 0.05255 | 0.05255 | 0.0 | 4.20 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.08 Other | | 0.1072 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482395 -515.28956 -515.28956 -245.51252 282.94995 -100.63707 -918.85044 -515.28956 0 482400 -515.29154 -515.29154 -244.10063 -91.822232 -294.77167 -345.70798 -515.29154 0 482500 -515.29249 -515.29249 2.573739 8.0289657 -4.2841715 3.9764228 -515.29249 0 482600 -515.2925 -515.2925 0.57088917 0.46954035 0.47088665 0.77224052 -515.2925 0 482700 -515.2925 -515.2925 0.21681007 0.24591622 -0.12013023 0.52464421 -515.2925 0 482800 -515.29251 -515.29251 -0.11545191 -0.14850036 -0.28554036 0.087684976 -515.29251 0 482900 -515.29251 -515.29251 0.0069806727 0.010367553 0.031783501 -0.021209035 -515.29251 0 483000 -515.29251 -515.29251 -0.026948572 -0.033094987 -0.039214095 -0.0085366352 -515.29251 0 483100 -515.29251 -515.29251 7.3932534e-05 0.00018634765 2.7519437e-05 7.9305185e-06 -515.29251 0 483200 -515.29251 -515.29251 0.00018569162 -0.00020483553 1.4403172e-05 0.00074750722 -515.29251 0 483300 -515.29251 -515.29251 1.6748676e-05 -1.9495452e-05 2.8468592e-05 4.1272887e-05 -515.29251 0 483400 -515.29251 -515.29251 1.9708758e-05 1.1540707e-05 1.4497222e-05 3.3088344e-05 -515.29251 0 483500 -515.29251 -515.29251 1.8771019e-06 1.2139215e-06 2.7508498e-06 1.6665343e-06 -515.29251 0 483600 -515.29251 -515.29251 4.4988989e-09 1.974446e-08 -1.0840586e-08 4.5928223e-09 -515.29251 0 483678 -515.29251 -515.29251 1.8560409e-09 2.4216136e-09 5.5339113e-10 2.593118e-09 -515.29251 0 Loop time of 1.79186 on 1 procs for 1283 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.289555184 -515.292505008 -515.292505008 Force two-norm initial, final = 0.798464 3.72574e-12 Force max component initial, final = 0.727049 2.05202e-12 Final line search alpha, max atom move = 1 2.05202e-12 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5365 | 1.5365 | 1.5365 | 0.0 | 85.75 Neigh | 0.050924 | 0.050924 | 0.050924 | 0.0 | 2.84 Comm | 0.050309 | 0.050309 | 0.050309 | 0.0 | 2.81 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.02 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.08 Other | | 0.1523 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483678 -515.36108 -515.36108 -300.15465 212.4961 -83.420927 -1029.5391 -515.36108 0 483700 -515.36431 -515.36431 -19.960019 -24.89167 26.181876 -61.170263 -515.36431 0 483800 -515.36472 -515.36472 7.647405 17.031273 8.7626478 -2.8517058 -515.36472 0 483900 -515.36473 -515.36473 -0.16165255 -0.89147263 -0.662839 1.069354 -515.36473 0 484000 -515.36474 -515.36474 -0.24697986 -0.05617389 -0.52253769 -0.16222801 -515.36474 0 484100 -515.36474 -515.36474 0.7296255 1.9228757 -1.1005529 1.3665537 -515.36474 0 484200 -515.36474 -515.36474 -0.0079145656 -0.016095782 -0.042371414 0.0347235 -515.36474 0 484300 -515.36474 -515.36474 -0.00071572125 0.00027169523 -0.0037358165 0.0013169576 -515.36474 0 484400 -515.36474 -515.36474 -1.9054418e-05 -0.00037852111 2.9635791e-05 0.00029172206 -515.36474 0 484500 -515.36474 -515.36474 1.6022039e-05 9.980499e-06 1.5947621e-05 2.2137998e-05 -515.36474 0 484600 -515.36474 -515.36474 1.0944627e-07 1.7445227e-07 1.9580051e-08 1.3430651e-07 -515.36474 0 484691 -515.36474 -515.36474 2.5118745e-09 3.979647e-09 2.2354999e-10 3.3324264e-09 -515.36474 0 Loop time of 1.99998 on 1 procs for 1013 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.361078568 -515.364735356 -515.364735356 Force two-norm initial, final = 0.872699 5.34218e-12 Force max component initial, final = 0.814431 3.14683e-12 Final line search alpha, max atom move = 1 3.14683e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.655 | 1.655 | 1.655 | 0.0 | 82.75 Neigh | 0.13411 | 0.13411 | 0.13411 | 0.0 | 6.71 Comm | 0.037786 | 0.037786 | 0.037786 | 0.0 | 1.89 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.05 Other | | 0.1718 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484691 -515.44036 -515.44036 -253.59467 270.66786 -63.173945 -968.27793 -515.44036 0 484700 -515.44323 -515.44323 -8.5195971 -642.90855 502.79355 114.55621 -515.44323 0 484800 -515.44419 -515.44419 -3.8441661 6.3806049 -42.787635 24.874532 -515.44419 0 484900 -515.44421 -515.44421 0.90278223 0.78207969 0.38223484 1.5440321 -515.44421 0 485000 -515.44421 -515.44421 0.19484202 0.46575274 0.38416309 -0.26538977 -515.44421 0 485100 -515.44421 -515.44421 -1.1082623 -2.3611123 -0.21868262 -0.74499199 -515.44421 0 485200 -515.44421 -515.44421 0.072238386 0.32271408 0.2993196 -0.40531852 -515.44421 0 485300 -515.44421 -515.44421 -0.0045743481 0.0033583239 -0.016224151 -0.00085721743 -515.44421 0 485400 -515.44421 -515.44421 -0.00013267971 0.00093285409 -7.9017161e-05 -0.001251876 -515.44421 0 485500 -515.44421 -515.44421 -4.041099e-07 7.0502593e-07 -1.2244835e-06 -6.9287212e-07 -515.44421 0 485600 -515.44421 -515.44421 -4.1791894e-07 -4.5340276e-07 -2.9477478e-07 -5.0557927e-07 -515.44421 0 485700 -515.44421 -515.44421 -6.3546201e-11 -9.5888959e-09 2.0716399e-09 7.3266174e-09 -515.44421 0 485800 -515.44421 -515.44421 5.0179769e-09 6.7958604e-09 6.0949147e-09 2.1631556e-09 -515.44421 0 485845 -515.44421 -515.44421 -3.6483388e-09 2.1357852e-09 -6.6806869e-09 -6.4001146e-09 -515.44421 0 Loop time of 1.94515 on 1 procs for 1154 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.440361073 -515.444205655 -515.444205655 Force two-norm initial, final = 0.838873 7.71673e-12 Force max component initial, final = 0.765739 5.28192e-12 Final line search alpha, max atom move = 1 5.28192e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.666 | 1.666 | 1.666 | 0.0 | 85.65 Neigh | 0.083194 | 0.083194 | 0.083194 | 0.0 | 4.28 Comm | 0.064446 | 0.064446 | 0.064446 | 0.0 | 3.31 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.06 Other | | 0.1301 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485845 -515.52211 -515.52211 -253.1949 315.63403 -115.44713 -959.7716 -515.52211 0 485900 -515.52571 -515.52571 24.289705 -5.3272641 41.397684 36.798695 -515.52571 0 486000 -515.52581 -515.52581 -1.9507324 -1.0115168 -3.6420705 -1.19861 -515.52581 0 486100 -515.52581 -515.52581 0.18484839 0.22941389 0.18723911 0.13789215 -515.52581 0 486200 -515.52581 -515.52581 0.025765724 0.033155697 0.013632263 0.030509212 -515.52581 0 486300 -515.52581 -515.52581 6.3483238e-05 0.0001230486 -2.3713788e-05 9.1114903e-05 -515.52581 0 486400 -515.52581 -515.52581 -2.5069506e-05 -9.2708843e-05 7.5549809e-06 9.9453452e-06 -515.52581 0 486500 -515.52581 -515.52581 -5.8638986e-07 -8.8906838e-07 -4.3608307e-07 -4.3401812e-07 -515.52581 0 486600 -515.52581 -515.52581 7.7062332e-10 -5.2129641e-09 2.2991844e-08 -1.546701e-08 -515.52581 0 486617 -515.52581 -515.52581 1.8402132e-08 1.9246837e-08 2.6681291e-08 9.2782665e-09 -515.52581 0 Loop time of 1.03451 on 1 procs for 772 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.522107781 -515.525809754 -515.525809754 Force two-norm initial, final = 0.843333 2.7536e-11 Force max component initial, final = 0.758791 2.10897e-11 Final line search alpha, max atom move = 1 2.10897e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89955 | 0.89955 | 0.89955 | 0.0 | 86.95 Neigh | 0.034261 | 0.034261 | 0.034261 | 0.0 | 3.31 Comm | 0.026321 | 0.026321 | 0.026321 | 0.0 | 2.54 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.07 Other | | 0.07348 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486617 -515.59991 -515.59991 -266.36798 229.89364 -170.1471 -858.85048 -515.59991 0 486700 -515.60271 -515.60271 14.436444 8.5091463 31.727371 3.0728137 -515.60271 0 486800 -515.60275 -515.60275 0.4321076 1.1827221 0.65626978 -0.5426691 -515.60275 0 486900 -515.60275 -515.60275 -0.54413627 -1.0216751 -0.56045413 -0.050279561 -515.60275 0 487000 -515.60275 -515.60275 -0.33307782 -0.23761124 -0.43040254 -0.3312197 -515.60275 0 487100 -515.60275 -515.60275 0.11291302 -0.0077248111 0.19630392 0.15015994 -515.60275 0 487200 -515.60275 -515.60275 0.07966005 0.054783532 0.035469443 0.14872718 -515.60275 0 487300 -515.60275 -515.60275 0.070816974 0.10003974 0.071328483 0.041082703 -515.60275 0 487400 -515.60275 -515.60275 0.011409629 0.010116425 0.0092866534 0.014825808 -515.60275 0 487500 -515.60275 -515.60275 0.00050681803 -0.0024565565 0.0025237402 0.0014532703 -515.60275 0 487600 -515.60275 -515.60275 -0.0014424082 -0.0015239882 -0.0020379547 -0.00076528167 -515.60275 0 487700 -515.60275 -515.60275 -0.00026461219 -0.00025006523 -0.00026297167 -0.00028079969 -515.60275 0 487800 -515.60275 -515.60275 9.4118004e-09 6.5406314e-08 -9.71721e-08 6.0001188e-08 -515.60275 0 487870 -515.60275 -515.60275 2.5672771e-08 5.1368562e-08 -2.914585e-09 2.8564335e-08 -515.60275 0 Loop time of 1.67534 on 1 procs for 1253 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.599914408 -515.602749894 -515.602749894 Force two-norm initial, final = 0.750758 4.71506e-11 Force max component initial, final = 0.678813 4.05831e-11 Final line search alpha, max atom move = 1 4.05831e-11 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4463 | 1.4463 | 1.4463 | 0.0 | 86.33 Neigh | 0.045353 | 0.045353 | 0.045353 | 0.0 | 2.71 Comm | 0.044267 | 0.044267 | 0.044267 | 0.0 | 2.64 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.02 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.07 Other | | 0.1378 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487870 -515.66289 -515.66289 -264.26507 93.899903 -196.28812 -690.40699 -515.66289 0 487900 -515.66446 -515.66446 66.466098 145.51575 17.867526 36.015019 -515.66446 0 488000 -515.66455 -515.66455 0.27296857 0.63510878 -0.4103194 0.59411634 -515.66455 0 488100 -515.66455 -515.66455 -0.053386912 -0.85401289 -1.1705635 1.8644157 -515.66455 0 488200 -515.66455 -515.66455 0.095906344 0.11190296 0.084094266 0.09172181 -515.66455 0 488260 -515.66455 -515.66455 -0.0051368892 -0.0060581759 -0.0077470179 -0.0016054738 -515.66455 0 Loop time of 0.569067 on 1 procs for 390 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.662888438 -515.664550566 -515.664550566 Force two-norm initial, final = 0.598044 1.55772e-05 Force max component initial, final = 0.545542 6.12083e-06 Final line search alpha, max atom move = 1 6.12083e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48341 | 0.48341 | 0.48341 | 0.0 | 84.95 Neigh | 0.018742 | 0.018742 | 0.018742 | 0.0 | 3.29 Comm | 0.014017 | 0.014017 | 0.014017 | 0.0 | 2.46 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.09 Other | | 0.05229 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488260 -515.69943 -515.69943 -194.34742 52.793843 -174.65197 -461.18414 -515.69943 0 488300 -515.69996 -515.69996 -1.2329226 9.8201299 -0.26102254 -13.257875 -515.69996 0 488400 -515.69999 -515.69999 1.2663578 9.8009748 -2.5208954 -3.4810059 -515.69999 0 488500 -515.69999 -515.69999 -2.7073291 -5.5720981 -0.92265286 -1.6272363 -515.69999 0 488600 -515.69999 -515.69999 -0.37818834 0.15094316 -0.97511771 -0.31039048 -515.69999 0 488700 -515.69999 -515.69999 -0.0033785958 -0.015465657 -0.010303018 0.015632888 -515.69999 0 488782 -515.69999 -515.69999 3.8106218e-05 2.3041152e-05 2.6956218e-05 6.4321284e-05 -515.69999 0 Loop time of 0.64504 on 1 procs for 522 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699425216 -515.699989653 -515.699989653 Force two-norm initial, final = 0.403488 9.60215e-08 Force max component initial, final = 0.364346 5.08162e-08 Final line search alpha, max atom move = 1 5.08162e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54461 | 0.54461 | 0.54461 | 0.0 | 84.43 Neigh | 0.026809 | 0.026809 | 0.026809 | 0.0 | 4.16 Comm | 0.018854 | 0.018854 | 0.018854 | 0.0 | 2.92 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.08 Other | | 0.05408 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488782 -515.70268 -515.70268 -7.280281 58.788852 -90.659615 10.02992 -515.70268 0 488800 -515.70275 -515.70275 -4.4656991 -13.866471 1.642224 -1.1728502 -515.70275 0 488900 -515.70276 -515.70276 -0.094446105 -11.048045 4.6019156 6.1627913 -515.70276 0 489000 -515.70276 -515.70276 0.0030127541 0.63522574 -0.45489349 -0.17129399 -515.70276 0 489100 -515.70276 -515.70276 -0.11072435 -1.4899499 0.89616101 0.26161585 -515.70276 0 489200 -515.70276 -515.70276 -0.014599971 -0.10811378 0.037376702 0.026937165 -515.70276 0 489289 -515.70276 -515.70276 -0.0044208895 -0.009226681 -0.018725279 0.014689292 -515.70276 0 Loop time of 0.651762 on 1 procs for 507 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70268449 -515.702758961 -515.702758961 Force two-norm initial, final = 0.0932904 2.38828e-05 Force max component initial, final = 0.0716142 1.47921e-05 Final line search alpha, max atom move = 1 1.47921e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57027 | 0.57027 | 0.57027 | 0.0 | 87.50 Neigh | 0.013881 | 0.013881 | 0.013881 | 0.0 | 2.13 Comm | 0.01683 | 0.01683 | 0.01683 | 0.0 | 2.58 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.08 Other | | 0.05013 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489289 -515.67225 -515.67225 153.74304 49.82992 -16.654486 428.05369 -515.67225 0 489300 -515.67287 -515.67287 -51.65377 -31.309413 -63.468683 -60.183213 -515.67287 0 489400 -515.67301 -515.67301 -4.3413206 -2.4743732 -1.3630443 -9.1865442 -515.67301 0 489500 -515.67302 -515.67302 -0.016757296 0.39691681 5.7694575 -6.2166462 -515.67302 0 489600 -515.67302 -515.67302 -0.81495367 -0.31842838 -1.3084605 -0.81797212 -515.67302 0 489700 -515.67302 -515.67302 -0.11056549 -0.16103944 -0.040229318 -0.13042772 -515.67302 0 489800 -515.67302 -515.67302 0.015972984 -0.037668984 -0.12493873 0.21052666 -515.67302 0 489900 -515.67302 -515.67302 0.00057205703 0.0013609268 -0.0054934164 0.0058486607 -515.67302 0 490000 -515.67302 -515.67302 0.013115221 0.002208903 0.025250745 0.011886016 -515.67302 0 490100 -515.67302 -515.67302 6.5419851e-05 4.2350299e-05 0.00010631835 4.7590905e-05 -515.67302 0 490200 -515.67302 -515.67302 4.8633216e-08 6.2460448e-07 -5.3212502e-07 5.3420188e-08 -515.67302 0 490300 -515.67302 -515.67302 2.0521373e-09 -2.4914002e-08 3.6967419e-08 -5.8970053e-09 -515.67302 0 490355 -515.67302 -515.67302 2.0498569e-08 1.8057223e-08 2.693104e-08 1.6507444e-08 -515.67302 0 Loop time of 1.30779 on 1 procs for 1066 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672246799 -515.673016309 -515.673016309 Force two-norm initial, final = 0.36339 2.90401e-11 Force max component initial, final = 0.338129 2.12763e-11 Final line search alpha, max atom move = 1 2.12763e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1059 | 1.1059 | 1.1059 | 0.0 | 84.56 Neigh | 0.058392 | 0.058392 | 0.058392 | 0.0 | 4.46 Comm | 0.036694 | 0.036694 | 0.036694 | 0.0 | 2.81 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.02 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.08 Other | | 0.1055 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490355 -515.61395 -515.61395 207.41346 -115.19114 19.388803 718.04273 -515.61395 0 490400 -515.61586 -515.61586 2.6766854 -1.6778529 -11.222426 20.930335 -515.61586 0 490500 -515.61591 -515.61591 -0.73100583 -1.4828815 -0.39949137 -0.31064464 -515.61591 0 490600 -515.61591 -515.61591 -0.04314463 -0.1488681 -0.057793043 0.077227253 -515.61591 0 490700 -515.61591 -515.61591 0.0020350586 0.00089828213 0.0052710121 -6.4118355e-05 -515.61591 0 490800 -515.61591 -515.61591 0.0026110159 0.0032801008 0.0024630511 0.0020898956 -515.61591 0 490900 -515.61591 -515.61591 3.0920413e-07 -1.1975903e-05 6.9735945e-06 5.929921e-06 -515.61591 0 491000 -515.61591 -515.61591 1.0994489e-07 6.5455467e-07 -4.268546e-07 1.0213461e-07 -515.61591 0 491100 -515.61591 -515.61591 -4.4775737e-09 2.2751497e-09 -7.0174569e-09 -8.690414e-09 -515.61591 0 491153 -515.61591 -515.61591 6.8984613e-09 6.0205157e-09 1.0390733e-08 4.2841352e-09 -515.61591 0 Loop time of 1.05587 on 1 procs for 798 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.613946923 -515.615909684 -515.615909684 Force two-norm initial, final = 0.611968 1.02913e-11 Force max component initial, final = 0.567267 8.20983e-12 Final line search alpha, max atom move = 1 8.20983e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90148 | 0.90148 | 0.90148 | 0.0 | 85.38 Neigh | 0.029088 | 0.029088 | 0.029088 | 0.0 | 2.75 Comm | 0.028313 | 0.028313 | 0.028313 | 0.0 | 2.68 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.08 Other | | 0.09595 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491153 -515.53659 -515.53659 183.77594 -332.80028 4.9462905 879.1818 -515.53659 0 491200 -515.53968 -515.53968 37.201118 57.04332 13.130795 41.429238 -515.53968 0 491300 -515.53975 -515.53975 2.3949833 -1.173441 7.9828886 0.37550235 -515.53975 0 491400 -515.53975 -515.53975 1.491981 -0.26570078 2.2810567 2.460587 -515.53975 0 491500 -515.53975 -515.53975 -0.61885973 -0.56495624 -3.0229153 1.7312923 -515.53975 0 491600 -515.53975 -515.53975 0.0090175734 0.0051404894 0.0038686655 0.018043565 -515.53975 0 491700 -515.53975 -515.53975 0.00077667641 0.0007363495 0.0014403821 0.00015329761 -515.53975 0 491800 -515.53975 -515.53975 -6.2159309e-06 7.7276031e-06 -9.6175291e-06 -1.6757867e-05 -515.53975 0 491900 -515.53975 -515.53975 -3.0761236e-09 4.9663142e-08 -1.8862653e-08 -4.002886e-08 -515.53975 0 491983 -515.53975 -515.53975 1.9067217e-08 1.4272362e-08 2.9366404e-08 1.3562884e-08 -515.53975 0 Loop time of 1.02677 on 1 procs for 830 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.536585111 -515.539751538 -515.539751538 Force two-norm initial, final = 0.790271 3.20256e-11 Force max component initial, final = 0.694671 2.3206e-11 Final line search alpha, max atom move = 1 2.3206e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86692 | 0.86692 | 0.86692 | 0.0 | 84.43 Neigh | 0.047206 | 0.047206 | 0.047206 | 0.0 | 4.60 Comm | 0.029533 | 0.029533 | 0.029533 | 0.0 | 2.88 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.08 Other | | 0.08212 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491983 -515.44951 -515.44951 260.67101 -337.55461 51.883024 1067.6846 -515.44951 0 492000 -515.45328 -515.45328 -23.192906 -30.413932 -29.961677 -9.2031106 -515.45328 0 492100 -515.45378 -515.45378 -3.26289 1.9200526 -5.7676 -5.9411227 -515.45378 0 492200 -515.45378 -515.45378 -1.967762 -0.61409557 -3.3316754 -1.9575149 -515.45378 0 492300 -515.45378 -515.45378 0.15078552 0.11610073 0.21580004 0.12045578 -515.45378 0 492400 -515.45378 -515.45378 -0.0283885 0.13677057 -0.13184648 -0.090089582 -515.45378 0 492471 -515.45378 -515.45378 0.00031230274 0.0020542963 -0.00075646081 -0.00036092731 -515.45378 0 Loop time of 0.619434 on 1 procs for 488 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.449509343 -515.453780505 -515.453780505 Force two-norm initial, final = 0.939109 2.32174e-06 Force max component initial, final = 0.84375 1.6241e-06 Final line search alpha, max atom move = 1 1.6241e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51723 | 0.51723 | 0.51723 | 0.0 | 83.50 Neigh | 0.033072 | 0.033072 | 0.033072 | 0.0 | 5.34 Comm | 0.018084 | 0.018084 | 0.018084 | 0.0 | 2.92 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.08 Other | | 0.05042 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492471 -515.39886 -515.39886 194.49625 -5.6549953 -83.186121 672.32987 -515.39886 0 492500 -515.40009 -515.40009 -85.914299 -42.262573 -34.115693 -181.36463 -515.40009 0 492600 -515.40022 -515.40022 -4.238871 -5.5757729 -6.2737885 -0.8670516 -515.40022 0 492700 -515.40022 -515.40022 0.92480768 0.91307146 1.9182568 -0.056905212 -515.40022 0 492800 -515.40022 -515.40022 0.70915519 0.44356405 0.35451633 1.3293852 -515.40022 0 492900 -515.40022 -515.40022 0.017384851 -0.038731304 -0.078786555 0.16967241 -515.40022 0 493000 -515.40022 -515.40022 -0.012647031 -0.020755961 0.019468819 -0.036653951 -515.40022 0 493100 -515.40022 -515.40022 0.0046839005 0.003579156 0.010493049 -2.0503154e-05 -515.40022 0 493200 -515.40022 -515.40022 0.0012837866 0.00052313728 8.7258942e-05 0.0032409635 -515.40022 0 493300 -515.40022 -515.40022 3.2838084e-08 3.0862307e-09 9.820512e-08 -2.777099e-09 -515.40022 0 493315 -515.40022 -515.40022 3.3425049e-09 4.1519005e-08 6.1590814e-08 -9.3082305e-08 -515.40022 0 Loop time of 1.17652 on 1 procs for 844 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.398859491 -515.400219608 -515.400219608 Force two-norm initial, final = 0.560641 1.74153e-10 Force max component initial, final = 0.531432 7.35709e-11 Final line search alpha, max atom move = 1 7.35709e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97823 | 0.97823 | 0.97823 | 0.0 | 83.15 Neigh | 0.069546 | 0.069546 | 0.069546 | 0.0 | 5.91 Comm | 0.029992 | 0.029992 | 0.029992 | 0.0 | 2.55 Output | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.05 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.08 Other | | 0.09728 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493315 -515.30406 -515.30406 323.0496 -350.62101 72.730006 1247.0398 -515.30406 0 493400 -515.30934 -515.30934 -5.2227355 -8.3125565 14.941548 -22.297198 -515.30934 0 493500 -515.30936 -515.30936 1.0038746 0.51197 0.39985338 2.0998004 -515.30936 0 493600 -515.30936 -515.30936 0.75630076 0.69981965 0.37945042 1.1896322 -515.30936 0 493700 -515.30936 -515.30936 0.52113875 0.26545486 0.83493944 0.46302194 -515.30936 0 493800 -515.30936 -515.30936 -0.031621641 -0.092546652 -0.0064749854 0.0041567146 -515.30936 0 493900 -515.30936 -515.30936 -0.0066040176 0.0087456035 0.028772755 -0.057330411 -515.30936 0 494000 -515.30936 -515.30936 0.0069061046 0.0092225193 0.0038714269 0.0076243676 -515.30936 0 494034 -515.30936 -515.30936 -0.00042737968 -0.0035622262 -0.0030827058 0.005362793 -515.30936 0 Loop time of 1.50254 on 1 procs for 719 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.304055412 -515.309356288 -515.309356288 Force two-norm initial, final = 1.08151 5.7086e-06 Force max component initial, final = 0.985858 4.23909e-06 Final line search alpha, max atom move = 1 4.23909e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2601 | 1.2601 | 1.2601 | 0.0 | 83.87 Neigh | 0.029669 | 0.029669 | 0.029669 | 0.0 | 1.97 Comm | 0.051364 | 0.051364 | 0.051364 | 0.0 | 3.42 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.05 Other | | 0.1604 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494034 -515.21981 -515.21981 374.58588 -236.63248 112.74456 1247.6456 -515.21981 0 494100 -515.22466 -515.22466 -1.507703 15.295704 15.653881 -35.472694 -515.22466 0 494200 -515.22484 -515.22484 -3.6455929 1.473134 -6.0208806 -6.3890321 -515.22484 0 494300 -515.22484 -515.22484 -2.3436459 -0.94251326 -0.33342368 -5.7550009 -515.22484 0 494400 -515.22484 -515.22484 0.096301974 0.15562887 0.17971968 -0.046442632 -515.22484 0 494500 -515.22484 -515.22484 0.0026042345 0.0048671289 0.0031436271 -0.00019805249 -515.22484 0 494600 -515.22484 -515.22484 4.7758828e-05 0.00014287094 0.00046804441 -0.00046763886 -515.22484 0 494700 -515.22484 -515.22484 -5.4980336e-07 -5.2661787e-07 -4.418226e-07 -6.8096961e-07 -515.22484 0 494800 -515.22484 -515.22484 -8.1377007e-09 -3.5396314e-09 -3.3258268e-08 1.2384797e-08 -515.22484 0 494900 -515.22484 -515.22484 4.945342e-09 5.4675619e-09 4.3926005e-09 4.9758637e-09 -515.22484 0 494960 -515.22484 -515.22484 1.0856421e-08 1.0479569e-08 1.1868339e-08 1.0221354e-08 -515.22484 0 Loop time of 2.02792 on 1 procs for 926 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.219813286 -515.224837807 -515.224837807 Force two-norm initial, final = 1.06084 1.50571e-11 Force max component initial, final = 0.986613 9.3876e-12 Final line search alpha, max atom move = 1 9.3876e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5989 | 1.5989 | 1.5989 | 0.0 | 78.84 Neigh | 0.18147 | 0.18147 | 0.18147 | 0.0 | 8.95 Comm | 0.088771 | 0.088771 | 0.088771 | 0.0 | 4.38 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.06 Other | | 0.1574 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494960 -515.14678 -515.14678 331.71929 -303.63851 144.01788 1154.7785 -515.14678 0 495000 -515.15062 -515.15062 -13.97279 -45.460093 15.13059 -11.588867 -515.15062 0 495100 -515.1509 -515.1509 -0.45856798 -1.2046956 -0.5744661 0.40345774 -515.1509 0 495200 -515.15091 -515.15091 0.18140702 0.75542871 0.68171871 -0.89292636 -515.15091 0 495300 -515.15091 -515.15091 0.30747861 0.39630374 0.078896675 0.44723541 -515.15091 0 495400 -515.15091 -515.15091 0.0067512722 0.0060463196 0.0090413651 0.0051661319 -515.15091 0 495461 -515.15091 -515.15091 0.0072422884 0.0085786795 0.0019389384 0.011209247 -515.15091 0 Loop time of 0.860718 on 1 procs for 501 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.146779227 -515.150905708 -515.150905708 Force two-norm initial, final = 0.995744 1.13348e-05 Force max component initial, final = 0.913464 8.86616e-06 Final line search alpha, max atom move = 1 8.86616e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6804 | 0.6804 | 0.6804 | 0.0 | 79.05 Neigh | 0.081718 | 0.081718 | 0.081718 | 0.0 | 9.49 Comm | 0.031719 | 0.031719 | 0.031719 | 0.0 | 3.69 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.06 Other | | 0.06622 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495461 -515.08607 -515.08607 325.13773 -233.79511 173.81793 1035.3904 -515.08607 0 495500 -515.08906 -515.08906 11.134023 -98.874359 13.567046 118.70938 -515.08906 0 495600 -515.08922 -515.08922 -0.45752376 -0.42279785 -0.91784102 -0.031932404 -515.08922 0 495700 -515.08922 -515.08922 1.0390045 -0.32558926 2.2056757 1.2369269 -515.08922 0 495800 -515.08922 -515.08922 0.89406037 1.3254968 0.53883839 0.81784592 -515.08922 0 495900 -515.08923 -515.08923 1.1832271 0.042720218 1.7324895 1.7744716 -515.08923 0 496000 -515.08923 -515.08923 0.17300697 0.60970433 0.083757752 -0.17444116 -515.08923 0 496100 -515.08923 -515.08923 0.18236066 -0.055447411 -0.075338742 0.67786814 -515.08923 0 496200 -515.08923 -515.08923 0.35808466 0.54777529 0.17080739 0.35567131 -515.08923 0 496300 -515.08923 -515.08923 0.0047839545 0.0047765107 0.0046174398 0.0049579129 -515.08923 0 496400 -515.08923 -515.08923 0.0010136221 0.00061031474 0.0013770139 0.0010535376 -515.08923 0 496500 -515.08923 -515.08923 1.6198662e-05 1.7681475e-05 1.4613304e-05 1.6301206e-05 -515.08923 0 496600 -515.08923 -515.08923 2.1045536e-09 -6.6152956e-08 9.0375148e-08 -1.7908531e-08 -515.08923 0 496700 -515.08923 -515.08923 -5.019959e-09 -2.8273882e-09 -1.0215072e-08 -2.0174171e-09 -515.08923 0 496727 -515.08923 -515.08923 4.0472816e-09 6.2203313e-09 7.1621453e-09 -1.2406319e-09 -515.08923 0 Loop time of 2.01457 on 1 procs for 1266 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.086066369 -515.089225204 -515.089225204 Force two-norm initial, final = 0.887455 7.85136e-12 Force max component initial, final = 0.819264 5.66829e-12 Final line search alpha, max atom move = 1 5.66829e-12 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7404 | 1.7404 | 1.7404 | 0.0 | 86.39 Neigh | 0.054248 | 0.054248 | 0.054248 | 0.0 | 2.69 Comm | 0.060129 | 0.060129 | 0.060129 | 0.0 | 2.98 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.02 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.07 Other | | 0.1581 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496727 -515.03971 -515.03971 301.48186 -146.09083 166.52019 884.01621 -515.03971 0 496800 -515.04183 -515.04183 6.120402 4.9573319 0.019869925 13.384004 -515.04183 0 496900 -515.04185 -515.04185 0.55063423 0.62109621 2.9952278 -1.9644214 -515.04185 0 497000 -515.04185 -515.04185 -2.6716143 -3.3480934 -1.5509555 -3.115794 -515.04185 0 497100 -515.04185 -515.04185 0.004448725 0.0090793234 0.0092302638 -0.0049634122 -515.04185 0 497114 -515.04185 -515.04185 0.007756023 -0.00096704167 0.017184012 0.0070510986 -515.04185 0 Loop time of 0.718376 on 1 procs for 387 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.039713274 -515.041848319 -515.041848319 Force two-norm initial, final = 0.749025 2.7203e-05 Force max component initial, final = 0.699685 1.36036e-05 Final line search alpha, max atom move = 1 1.36036e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5921 | 0.5921 | 0.5921 | 0.0 | 82.42 Neigh | 0.025942 | 0.025942 | 0.025942 | 0.0 | 3.61 Comm | 0.041971 | 0.041971 | 0.041971 | 0.0 | 5.84 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.06 Other | | 0.05783 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 45 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497114 -515.00766 -515.00766 213.09263 -96.131815 44.418143 690.99156 -515.00766 0 497200 -515.00876 -515.00876 -3.8627408 -2.3848712 -6.7624866 -2.4408647 -515.00876 0 497300 -515.00878 -515.00878 -0.56115223 0.56714013 -1.9097686 -0.3408282 -515.00878 0 497400 -515.00879 -515.00879 -1.6811691 -1.5731559 -1.9172305 -1.5531211 -515.00879 0 497500 -515.00879 -515.00879 -0.18696917 0.17956861 0.094011842 -0.83448795 -515.00879 0 497600 -515.00879 -515.00879 0.021287004 -0.069356976 0.014006303 0.11921169 -515.00879 0 497700 -515.00879 -515.00879 -0.0056082568 -0.021009122 -0.0021076777 0.0062920291 -515.00879 0 497800 -515.00879 -515.00879 0.00020537314 0.0006661368 -9.8554377e-05 4.8537012e-05 -515.00879 0 497900 -515.00879 -515.00879 -8.3591324e-08 1.6761012e-07 1.1602501e-06 -1.5786342e-06 -515.00879 0 498000 -515.00879 -515.00879 1.7527848e-07 1.7180548e-07 1.4359097e-07 2.1043899e-07 -515.00879 0 498094 -515.00879 -515.00879 -2.515656e-09 -2.8669895e-09 -3.4182517e-09 -1.2617267e-09 -515.00879 0 Loop time of 1.41618 on 1 procs for 980 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.007656638 -515.008785346 -515.008785346 Force two-norm initial, final = 0.571502 4.02933e-12 Force max component initial, final = 0.54705 2.70665e-12 Final line search alpha, max atom move = 1 2.70665e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1717 | 1.1717 | 1.1717 | 0.0 | 82.74 Neigh | 0.038368 | 0.038368 | 0.038368 | 0.0 | 2.71 Comm | 0.047691 | 0.047691 | 0.047691 | 0.0 | 3.37 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.08 Other | | 0.1571 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498094 -514.98944 -514.98944 150.63929 -21.980191 39.446612 434.45146 -514.98944 0 498100 -514.98972 -514.98972 -0.46283708 9.1729628 8.2003037 -18.761778 -514.98972 0 498200 -514.98988 -514.98988 -0.21566733 -1.7477051 -2.1721057 3.2728088 -514.98988 0 498300 -514.98989 -514.98989 -2.4156123 -4.1428403 -0.75871876 -2.3452777 -514.98989 0 498400 -514.98989 -514.98989 0.14170478 -0.46947984 0.58533722 0.30925696 -514.98989 0 498500 -514.98989 -514.98989 0.0061904239 0.00082361819 0.0087683826 0.0089792709 -514.98989 0 498600 -514.98989 -514.98989 -0.0035754068 -0.0027352799 -0.004235208 -0.0037557325 -514.98989 0 498700 -514.98989 -514.98989 1.5547373e-06 -7.5917929e-08 3.3851758e-06 1.354954e-06 -514.98989 0 498792 -514.98989 -514.98989 3.6416047e-08 4.0710668e-07 -7.6302342e-08 -2.2155619e-07 -514.98989 0 Loop time of 0.88575 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.989439742 -514.989887411 -514.989887411 Force two-norm initial, final = 0.356673 3.78777e-10 Force max component initial, final = 0.344011 3.224e-10 Final line search alpha, max atom move = 1 3.224e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75565 | 0.75565 | 0.75565 | 0.0 | 85.31 Neigh | 0.025541 | 0.025541 | 0.025541 | 0.0 | 2.88 Comm | 0.026205 | 0.026205 | 0.026205 | 0.0 | 2.96 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.09 Other | | 0.07739 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498792 -514.98423 -514.98423 53.818783 21.352343 16.845588 123.25842 -514.98423 0 498800 -514.98427 -514.98427 -19.082887 -40.969356 -33.076948 16.797641 -514.98427 0 498900 -514.98429 -514.98429 1.3918584 -1.5493822 4.2412825 1.4836749 -514.98429 0 499000 -514.98429 -514.98429 0.036768962 0.014100479 0.041388485 0.054817921 -514.98429 0 499100 -514.98429 -514.98429 4.3981874e-05 -0.00019093784 0.00021066322 0.00011222024 -514.98429 0 499200 -514.98429 -514.98429 -1.6653056e-07 1.3325643e-06 -5.0253805e-07 -1.329618e-06 -514.98429 0 499300 -514.98429 -514.98429 -2.51253e-09 -2.494439e-09 -5.7516124e-10 -4.4679897e-09 -514.98429 0 499341 -514.98429 -514.98429 -7.3027359e-09 -1.2603202e-08 -6.0924824e-09 -3.2125234e-09 -514.98429 0 Loop time of 0.803476 on 1 procs for 549 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.984231522 -514.984286275 -514.984286275 Force two-norm initial, final = 0.104727 1.15175e-11 Force max component initial, final = 0.0976104 9.98101e-12 Final line search alpha, max atom move = 1 9.98101e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69466 | 0.69466 | 0.69466 | 0.0 | 86.46 Neigh | 0.012064 | 0.012064 | 0.012064 | 0.0 | 1.50 Comm | 0.032719 | 0.032719 | 0.032719 | 0.0 | 4.07 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.08 Other | | 0.06323 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499341 -514.99121 -514.99121 -2.0520521 89.416346 5.8174741 -101.38998 -514.99121 0 499400 -514.99126 -514.99126 -0.55391299 2.9130796 2.2309822 -6.8058009 -514.99126 0 499500 -514.99126 -514.99126 1.6550521 1.8190594 -0.71945184 3.8655488 -514.99126 0 499600 -514.99126 -514.99126 0.22737355 0.097023415 0.36372222 0.22137502 -514.99126 0 499700 -514.99126 -514.99126 -0.033854974 -0.0085902754 -0.0073204817 -0.085654164 -514.99126 0 499800 -514.99126 -514.99126 -0.0030464964 -0.0017927677 -0.0051521441 -0.0021945775 -514.99126 0 499900 -514.99126 -514.99126 -1.3144717e-05 -0.00013329673 4.4986603e-06 8.9363915e-05 -514.99126 0 500000 -514.99126 -514.99126 -3.2380811e-06 -1.8914895e-06 -4.0112975e-06 -3.8114562e-06 -514.99126 0 500076 -514.99126 -514.99126 -6.1397064e-08 -1.6085003e-08 4.5268429e-08 -2.1337462e-07 -514.99126 0 Loop time of 0.91225 on 1 procs for 735 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.991213163 -514.991261166 -514.991261166 Force two-norm initial, final = 0.111747 1.87116e-10 Force max component initial, final = 0.0802954 1.68985e-10 Final line search alpha, max atom move = 1 1.68985e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7957 | 0.7957 | 0.7957 | 0.0 | 87.22 Neigh | 0.0067222 | 0.0067222 | 0.0067222 | 0.0 | 0.74 Comm | 0.02618 | 0.02618 | 0.02618 | 0.0 | 2.87 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.09 Other | | 0.0827 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500076 -515.01043 -515.01043 -26.278512 178.13064 23.829717 -280.79589 -515.01043 0 500100 -515.01069 -515.01069 4.2466331 8.6814134 -1.8373898 5.8958756 -515.01069 0 500200 -515.01071 -515.01071 4.4685847 5.1686251 1.1495007 7.0876284 -515.01071 0 500300 -515.01071 -515.01071 -0.57294523 -3.228552 -1.0969806 2.6066969 -515.01071 0 500400 -515.01071 -515.01071 0.09438517 0.27054887 1.5440424 -1.5314358 -515.01071 0 500500 -515.01071 -515.01071 -0.018010589 -0.10739383 0.060825889 -0.0074638322 -515.01071 0 500529 -515.01071 -515.01071 0.0039937394 0.033340083 0.0024102138 -0.023769079 -515.01071 0 Loop time of 0.610375 on 1 procs for 453 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.010426849 -515.010711132 -515.010711132 Force two-norm initial, final = 0.275825 3.35809e-05 Force max component initial, final = 0.222373 2.64008e-05 Final line search alpha, max atom move = 1 2.64008e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52371 | 0.52371 | 0.52371 | 0.0 | 85.80 Neigh | 0.013314 | 0.013314 | 0.013314 | 0.0 | 2.18 Comm | 0.017882 | 0.017882 | 0.017882 | 0.0 | 2.93 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.08 Other | | 0.05483 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500529 -515.04107 -515.04107 -56.380391 281.03658 5.8149999 -455.99276 -515.04107 0 500600 -515.04182 -515.04182 -30.37774 -28.913602 -53.847534 -8.3720844 -515.04182 0 500700 -515.04183 -515.04183 0.01243868 0.20286941 0.011002528 -0.1765559 -515.04183 0 500800 -515.04183 -515.04183 0.026566815 0.12319689 0.10063441 -0.14413085 -515.04183 0 500900 -515.04183 -515.04183 0.00020008625 -0.0085291864 0.0010578364 0.0080716087 -515.04183 0 501000 -515.04183 -515.04183 5.337363e-05 -0.00010893841 0.00054232132 -0.00027326202 -515.04183 0 501100 -515.04183 -515.04183 3.6187705e-06 -1.0471654e-06 1.6842062e-05 -4.9385848e-06 -515.04183 0 501200 -515.04183 -515.04183 7.639432e-08 1.4316897e-07 -2.2202805e-08 1.082168e-07 -515.04183 0 501210 -515.04183 -515.04183 8.4313901e-08 5.3522575e-08 1.3739764e-07 6.2021486e-08 -515.04183 0 Loop time of 0.960903 on 1 procs for 681 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.041069692 -515.041831616 -515.041831616 Force two-norm initial, final = 0.443076 1.28369e-10 Force max component initial, final = 0.361107 1.08803e-10 Final line search alpha, max atom move = 1 1.08803e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82888 | 0.82888 | 0.82888 | 0.0 | 86.26 Neigh | 0.023031 | 0.023031 | 0.023031 | 0.0 | 2.40 Comm | 0.026727 | 0.026727 | 0.026727 | 0.0 | 2.78 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.09 Other | | 0.08125 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501210 -515.08295 -515.08295 -215.59781 214.11583 -154.46006 -706.44919 -515.08295 0 501300 -515.08465 -515.08465 -1.9866313 -4.4112647 -7.9152982 6.366669 -515.08465 0 501400 -515.08466 -515.08466 1.3141597 -0.52212712 2.8927524 1.5718538 -515.08466 0 501500 -515.08466 -515.08466 -0.79309608 -2.9155677 -1.1760013 1.7122808 -515.08466 0 501600 -515.08466 -515.08466 -0.073279818 0.023921828 -0.058655838 -0.18510544 -515.08466 0 501671 -515.08466 -515.08466 0.0027331728 0.0021810067 0.007782529 -0.0017640174 -515.08466 0 Loop time of 0.595452 on 1 procs for 461 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.082945817 -515.084656299 -515.084656299 Force two-norm initial, final = 0.625183 1.90178e-05 Force max component initial, final = 0.559413 6.16211e-06 Final line search alpha, max atom move = 1 6.16211e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48896 | 0.48896 | 0.48896 | 0.0 | 82.12 Neigh | 0.038439 | 0.038439 | 0.038439 | 0.0 | 6.46 Comm | 0.018198 | 0.018198 | 0.018198 | 0.0 | 3.06 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.08 Other | | 0.04931 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501671 -515.13796 -515.13796 -316.31031 178.541 -181.35905 -946.11288 -515.13796 0 501700 -515.14067 -515.14067 -113.71818 -104.59295 -183.60821 -52.953372 -515.14067 0 501800 -515.14083 -515.14083 -9.8740152 -39.683286 10.702627 -0.64138644 -515.14083 0 501900 -515.14084 -515.14084 -1.3180578 -0.79498775 -2.0041324 -1.1550531 -515.14084 0 502000 -515.14084 -515.14084 0.032726579 0.69173044 -1.4093106 0.81575985 -515.14084 0 502100 -515.14084 -515.14084 0.0013182406 0.19373074 0.12174124 -0.31151726 -515.14084 0 502200 -515.14084 -515.14084 6.2791077e-05 0.00077337025 -0.00055478568 -3.0211339e-05 -515.14084 0 502300 -515.14084 -515.14084 3.2993093e-06 -1.6955351e-06 8.0729917e-06 3.5204711e-06 -515.14084 0 502400 -515.14084 -515.14084 -8.9650943e-09 -1.4722908e-07 2.5280855e-08 9.5052938e-08 -515.14084 0 502500 -515.14084 -515.14084 -3.2928953e-09 -8.5699301e-10 -3.6912643e-09 -5.3304285e-09 -515.14084 0 502516 -515.14084 -515.14084 -3.7393236e-09 -5.9556666e-09 -9.8004801e-10 -4.2822562e-09 -515.14084 0 Loop time of 1.12936 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.137959501 -515.140843191 -515.140843191 Force two-norm initial, final = 0.809579 7.88577e-12 Force max component initial, final = 0.749067 4.71361e-12 Final line search alpha, max atom move = 1 4.71361e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9494 | 0.9494 | 0.9494 | 0.0 | 84.07 Neigh | 0.048334 | 0.048334 | 0.048334 | 0.0 | 4.28 Comm | 0.034068 | 0.034068 | 0.034068 | 0.0 | 3.02 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.08 Other | | 0.0964 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502516 -515.20611 -515.20611 -332.90511 248.6808 -152.57087 -1094.8253 -515.20611 0 502600 -515.21004 -515.21004 -9.4585349 -3.1610322 -1.0302134 -24.184359 -515.21004 0 502700 -515.21008 -515.21008 -0.64772002 0.1933936 -2.6523487 0.51579502 -515.21008 0 502800 -515.21008 -515.21008 0.84311579 0.09800402 -0.097670233 2.5290136 -515.21008 0 502900 -515.21008 -515.21008 -0.16586672 -0.18975406 -0.75849984 0.45065372 -515.21008 0 503000 -515.21008 -515.21008 0.077899841 0.038258592 -0.02534826 0.22078919 -515.21008 0 503100 -515.21008 -515.21008 -0.033414427 -0.087204188 0.024775399 -0.037814491 -515.21008 0 503200 -515.21008 -515.21008 0.054434397 -0.09949598 0.050594099 0.21220507 -515.21008 0 503300 -515.21008 -515.21008 -0.00069365276 -0.0049931252 -0.0045877986 0.0074999655 -515.21008 0 503400 -515.21008 -515.21008 -2.4719795e-05 1.3510498e-05 3.6687658e-05 -0.00012435754 -515.21008 0 503500 -515.21008 -515.21008 9.7897734e-07 5.6180574e-07 1.0452059e-06 1.3299203e-06 -515.21008 0 503600 -515.21008 -515.21008 -2.3960955e-07 -4.7134081e-07 -1.2290316e-07 -1.2458469e-07 -515.21008 0 503700 -515.21008 -515.21008 -7.5226311e-09 2.7686007e-08 -3.6617058e-08 -1.3636843e-08 -515.21008 0 503751 -515.21008 -515.21008 3.7655178e-09 9.3599666e-10 5.0613578e-09 5.299199e-09 -515.21008 0 Loop time of 1.78363 on 1 procs for 1235 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.206114634 -515.210075545 -515.210075545 Force two-norm initial, final = 0.935553 6.50771e-12 Force max component initial, final = 0.866583 4.19478e-12 Final line search alpha, max atom move = 1 4.19478e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4998 | 1.4998 | 1.4998 | 0.0 | 84.09 Neigh | 0.074771 | 0.074771 | 0.074771 | 0.0 | 4.19 Comm | 0.060068 | 0.060068 | 0.060068 | 0.0 | 3.37 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0014143 | 0.0014143 | 0.0014143 | 0.0 | 0.08 Other | | 0.1473 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 Neighbor list builds = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503751 -515.28719 -515.28719 -436.67762 108.52966 -135.22724 -1283.3353 -515.28719 0 503800 -515.29222 -515.29222 33.426531 63.07206 -10.746061 47.953593 -515.29222 0 503900 -515.29246 -515.29246 0.77101158 -8.1372679 9.1626747 1.287628 -515.29246 0 504000 -515.29247 -515.29247 0.82331733 -0.91057977 -0.62339928 4.003931 -515.29247 0 504100 -515.29247 -515.29247 -0.22955221 -2.8868795 -1.9286835 4.1269064 -515.29247 0 504200 -515.29247 -515.29247 0.20439538 0.23573946 0.14506247 0.23238422 -515.29247 0 504209 -515.29247 -515.29247 -0.011201701 -0.0076346804 -0.010425245 -0.015545178 -515.29247 0 Loop time of 0.72435 on 1 procs for 458 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.287192209 -515.292467145 -515.292467145 Force two-norm initial, final = 1.0681 2.19896e-05 Force max component initial, final = 1.01548 1.23014e-05 Final line search alpha, max atom move = 1 1.23014e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59605 | 0.59605 | 0.59605 | 0.0 | 82.29 Neigh | 0.053874 | 0.053874 | 0.053874 | 0.0 | 7.44 Comm | 0.020168 | 0.020168 | 0.020168 | 0.0 | 2.78 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.07 Other | | 0.05361 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504209 -515.37964 -515.37964 -447.19504 155.33361 -116.48452 -1380.4342 -515.37964 0 504300 -515.38542 -515.38542 59.347294 99.558812 50.483459 27.999613 -515.38542 0 504400 -515.3855 -515.3855 -7.4851158 -16.609068 7.3263524 -13.172631 -515.3855 0 504500 -515.38551 -515.38551 4.7885789 8.748768 4.6019389 1.0150299 -515.38551 0 504600 -515.38551 -515.38551 -0.35001514 -0.29719416 -0.71701429 -0.035836971 -515.38551 0 504700 -515.38551 -515.38551 0.18269078 0.35094923 0.22153404 -0.024410931 -515.38551 0 504800 -515.38551 -515.38551 -0.0085704497 -0.054327457 -0.039140434 0.067756542 -515.38551 0 504900 -515.38551 -515.38551 -0.0070877062 -0.023881568 0.023332287 -0.020713837 -515.38551 0 505000 -515.38551 -515.38551 1.7314398e-05 -3.4142976e-05 6.9789979e-05 1.6296193e-05 -515.38551 0 505100 -515.38551 -515.38551 -2.3229426e-10 5.1040586e-09 8.7685686e-09 -1.456951e-08 -515.38551 0 505116 -515.38551 -515.38551 -2.4640579e-08 3.7085406e-08 -4.2494843e-09 -1.0675766e-07 -515.38551 0 Loop time of 1.23509 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.379638016 -515.385507515 -515.385507515 Force two-norm initial, final = 1.14737 9.44688e-11 Force max component initial, final = 1.09191 8.44517e-11 Final line search alpha, max atom move = 1 8.44517e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.006 | 1.006 | 1.006 | 0.0 | 81.45 Neigh | 0.087611 | 0.087611 | 0.087611 | 0.0 | 7.09 Comm | 0.037908 | 0.037908 | 0.037908 | 0.0 | 3.07 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.08 Other | | 0.1023 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 138 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505116 -515.47829 -515.47829 -402.87459 162.75569 -78.170404 -1293.2091 -515.47829 0 505200 -515.48356 -515.48356 -0.84278421 -4.5795001 18.858524 -16.807376 -515.48356 0 505300 -515.48368 -515.48368 -0.41887232 -0.29928448 -1.2866503 0.32931778 -515.48368 0 505400 -515.48369 -515.48369 -0.35978483 -6.2423589 1.4719995 3.6910049 -515.48369 0 505500 -515.48369 -515.48369 -0.14733806 -0.22126047 -0.33465885 0.11390513 -515.48369 0 505600 -515.48369 -515.48369 -0.0002794421 -0.0007549626 -0.00033257997 0.00024921627 -515.48369 0 505700 -515.48369 -515.48369 -3.2046804e-06 -7.6985647e-06 -8.3709991e-06 6.4555225e-06 -515.48369 0 505800 -515.48369 -515.48369 -8.5187954e-08 1.7710522e-07 -6.1914986e-07 1.8648078e-07 -515.48369 0 505900 -515.48369 -515.48369 3.4054292e-08 -8.7122041e-09 7.7994672e-08 3.2880407e-08 -515.48369 0 505936 -515.48369 -515.48369 -5.7897784e-09 -5.460065e-09 -6.8191513e-09 -5.090119e-09 -515.48369 0 Loop time of 1.11228 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.47828816 -515.4836869 -515.4836869 Force two-norm initial, final = 1.07861 8.50826e-12 Force max component initial, final = 1.02253 5.39018e-12 Final line search alpha, max atom move = 1 5.39018e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9211 | 0.9211 | 0.9211 | 0.0 | 82.81 Neigh | 0.063239 | 0.063239 | 0.063239 | 0.0 | 5.69 Comm | 0.033827 | 0.033827 | 0.033827 | 0.0 | 3.04 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.08 Other | | 0.09302 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505936 -515.57485 -515.57485 -296.17134 255.58637 -33.914567 -1110.1858 -515.57485 0 506000 -515.579 -515.579 1.0198985 23.77308 -19.585402 -1.1279819 -515.579 0 506100 -515.57907 -515.57907 0.92707779 0.81881641 1.480732 0.48168494 -515.57907 0 506200 -515.57907 -515.57907 -2.6006356 -3.1069833 -3.577142 -1.1177816 -515.57907 0 506300 -515.57907 -515.57907 -0.90580625 -0.98966283 -1.0825993 -0.6451566 -515.57907 0 506400 -515.57907 -515.57907 -0.30080644 -1.0613363 0.018486971 0.14042997 -515.57907 0 506487 -515.57907 -515.57907 0.00030530425 -0.0062041039 0.012596483 -0.0054764663 -515.57907 0 Loop time of 0.735694 on 1 procs for 551 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.574849369 -515.579073967 -515.579073967 Force two-norm initial, final = 0.943439 1.19751e-05 Force max component initial, final = 0.877521 9.95453e-06 Final line search alpha, max atom move = 1 9.95453e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60727 | 0.60727 | 0.60727 | 0.0 | 82.54 Neigh | 0.044966 | 0.044966 | 0.044966 | 0.0 | 6.11 Comm | 0.022271 | 0.022271 | 0.022271 | 0.0 | 3.03 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.08 Other | | 0.06048 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506487 -515.65819 -515.65819 -319.03044 118.41531 -96.066112 -979.44052 -515.65819 0 506500 -515.66073 -515.66073 -0.16878643 0.95141993 -89.07922 87.621441 -515.66073 0 506600 -515.66123 -515.66123 -3.5785515 -13.623561 6.90154 -4.0136333 -515.66123 0 506700 -515.66124 -515.66124 3.5713325 4.2123189 1.5450222 4.9566565 -515.66124 0 506800 -515.66124 -515.66124 -0.70056196 0.22911633 0.74813474 -3.0789369 -515.66124 0 506900 -515.66124 -515.66124 0.0094541204 -0.77251066 0.5348214 0.26605163 -515.66124 0 507000 -515.66124 -515.66124 -0.031787129 -0.24562883 -0.25628593 0.40655338 -515.66124 0 507100 -515.66124 -515.66124 0.42065537 0.18718089 0.67627214 0.39851308 -515.66124 0 507200 -515.66124 -515.66124 -0.0090050698 0.043351027 -0.16216828 0.091802048 -515.66124 0 507300 -515.66124 -515.66124 6.1900028e-05 0.001740378 -0.00064022329 -0.00091445458 -515.66124 0 507356 -515.66124 -515.66124 7.9127044e-06 1.7446401e-05 1.7721896e-05 -1.1430183e-05 -515.66124 0 Loop time of 1.10386 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.658191157 -515.661236879 -515.661236879 Force two-norm initial, final = 0.817639 2.52361e-08 Force max component initial, final = 0.773985 1.40017e-08 Final line search alpha, max atom move = 1 1.40017e-08 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94038 | 0.94038 | 0.94038 | 0.0 | 85.19 Neigh | 0.036477 | 0.036477 | 0.036477 | 0.0 | 3.30 Comm | 0.031887 | 0.031887 | 0.031887 | 0.0 | 2.89 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.09 Other | | 0.09395 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507356 -515.71746 -515.71746 -239.60951 30.844204 -58.14922 -691.52353 -515.71746 0 507400 -515.71882 -515.71882 14.479224 11.853052 18.709199 12.875421 -515.71882 0 507500 -515.71889 -515.71889 -0.60537144 4.9525881 -6.2684795 -0.50022295 -515.71889 0 507600 -515.71889 -515.71889 -0.019239003 -0.051794592 -0.044568906 0.038646488 -515.71889 0 507700 -515.71889 -515.71889 -0.0025712152 -0.0036229616 -0.0059500469 0.0018593629 -515.71889 0 507758 -515.71889 -515.71889 0.0022065739 -0.0041852113 0.006956707 0.0038482259 -515.71889 0 Loop time of 0.620411 on 1 procs for 402 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.717462348 -515.718886519 -515.718886519 Force two-norm initial, final = 0.57147 7.12749e-06 Force max component initial, final = 0.546333 5.49532e-06 Final line search alpha, max atom move = 1 5.49532e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52414 | 0.52414 | 0.52414 | 0.0 | 84.48 Neigh | 0.031753 | 0.031753 | 0.031753 | 0.0 | 5.12 Comm | 0.016749 | 0.016749 | 0.016749 | 0.0 | 2.70 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.08 Other | | 0.04718 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507758 -515.74448 -515.74448 -65.764653 34.581846 23.633014 -255.50882 -515.74448 0 507800 -515.74469 -515.74469 -2.9748811 -19.147509 2.4410931 7.7817726 -515.74469 0 507900 -515.74471 -515.74471 4.4990803 1.3052232 7.4464202 4.7455975 -515.74471 0 508000 -515.74472 -515.74472 1.5976679 0.48333709 0.82037409 3.4892924 -515.74472 0 508100 -515.74472 -515.74472 1.6184237 1.872944 1.3199769 1.6623503 -515.74472 0 508200 -515.74472 -515.74472 -0.045749904 -0.13829498 -0.11593514 0.11698041 -515.74472 0 508300 -515.74472 -515.74472 -0.036879892 -0.23420992 -0.070704401 0.19427464 -515.74472 0 508400 -515.74472 -515.74472 -0.041922138 0.012741697 0.18590653 -0.32441465 -515.74472 0 508500 -515.74472 -515.74472 0.016679376 0.019970187 0.016561831 0.013506111 -515.74472 0 508600 -515.74472 -515.74472 3.9104255e-05 0.00036404026 -0.00065896136 0.00041223386 -515.74472 0 508700 -515.74472 -515.74472 3.9010141e-07 4.1906974e-07 3.3193956e-07 4.1929492e-07 -515.74472 0 508800 -515.74472 -515.74472 7.1912319e-09 1.117253e-08 4.4910637e-09 5.910102e-09 -515.74472 0 508865 -515.74472 -515.74472 1.8038164e-09 6.0027248e-09 7.5176978e-10 -1.3430453e-09 -515.74472 0 Loop time of 1.98835 on 1 procs for 1107 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.744479834 -515.744718896 -515.744718896 Force two-norm initial, final = 0.21411 5.55116e-12 Force max component initial, final = 0.201829 4.74123e-12 Final line search alpha, max atom move = 1 4.74123e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.649 | 1.649 | 1.649 | 0.0 | 82.93 Neigh | 0.049772 | 0.049772 | 0.049772 | 0.0 | 2.50 Comm | 0.059068 | 0.059068 | 0.059068 | 0.0 | 2.97 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.012143 | 0.012143 | 0.012143 | 0.0 | 0.61 Other | | 0.2182 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508865 -515.73728 -515.73728 105.03014 7.4480919 110.58979 197.05254 -515.73728 0 508900 -515.73745 -515.73745 -4.220144 -3.7762662 -5.5692423 -3.3149236 -515.73745 0 509000 -515.73746 -515.73746 0.34192138 1.1201055 -2.8864097 2.7920684 -515.73746 0 509100 -515.73746 -515.73746 -0.094002544 -0.24158843 0.40171487 -0.44213407 -515.73746 0 509200 -515.73746 -515.73746 0.0018560152 0.016249676 0.012051583 -0.022733213 -515.73746 0 509300 -515.73746 -515.73746 -4.2752457e-05 0.00031175125 -0.00014209289 -0.00029791573 -515.73746 0 509400 -515.73746 -515.73746 1.64789e-07 -7.1402889e-07 5.1772072e-06 -3.9688113e-06 -515.73746 0 509500 -515.73746 -515.73746 3.3737486e-09 6.109077e-09 3.8829723e-09 1.2919655e-10 -515.73746 0 509600 -515.73746 -515.73746 -3.4132155e-10 -1.8143298e-09 3.851797e-09 -3.0614319e-09 -515.73746 0 509636 -515.73746 -515.73746 -1.3687106e-10 -1.0328433e-09 -3.6563562e-10 9.8786578e-10 -515.73746 0 Loop time of 1.11645 on 1 procs for 771 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.737275192 -515.737458973 -515.737458973 Force two-norm initial, final = 0.188891 1.81856e-12 Force max component initial, final = 0.155647 8.15894e-13 Final line search alpha, max atom move = 1 8.15894e-13 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9628 | 0.9628 | 0.9628 | 0.0 | 86.24 Neigh | 0.019445 | 0.019445 | 0.019445 | 0.0 | 1.74 Comm | 0.032008 | 0.032008 | 0.032008 | 0.0 | 2.87 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.09 Other | | 0.101 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509636 -515.69859 -515.69859 170.79027 -126.30286 152.49527 486.17841 -515.69859 0 509700 -515.69955 -515.69955 -1.1300202 -9.3933111 -6.6213833 12.624634 -515.69955 0 509800 -515.69956 -515.69956 -0.28196025 -0.4250558 0.012962669 -0.43378761 -515.69956 0 509900 -515.69956 -515.69956 0.081093637 0.055660035 0.097434958 0.090185919 -515.69956 0 510000 -515.69956 -515.69956 0.048939995 0.090319488 0.013253351 0.043247145 -515.69956 0 510100 -515.69956 -515.69956 -9.7200687e-05 -9.4417039e-05 -0.00018259383 -1.4591195e-05 -515.69956 0 510200 -515.69956 -515.69956 -4.1855101e-05 -0.00012414515 -0.00021470254 0.00021328239 -515.69956 0 510300 -515.69956 -515.69956 -1.4553367e-07 -1.6413067e-07 -1.5050443e-07 -1.219659e-07 -515.69956 0 510400 -515.69956 -515.69956 -5.2249753e-08 -7.4370478e-08 -1.3424827e-07 5.1869486e-08 -515.69956 0 510483 -515.69956 -515.69956 1.5757517e-09 2.6401282e-09 6.7718341e-10 1.4099436e-09 -515.69956 0 Loop time of 1.24999 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698593168 -515.699562717 -515.699562717 Force two-norm initial, final = 0.439777 4.094e-12 Force max component initial, final = 0.384044 2.08597e-12 Final line search alpha, max atom move = 1 2.08597e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0652 | 1.0652 | 1.0652 | 0.0 | 85.22 Neigh | 0.033843 | 0.033843 | 0.033843 | 0.0 | 2.71 Comm | 0.036705 | 0.036705 | 0.036705 | 0.0 | 2.94 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.09 Other | | 0.1129 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510483 -515.63643 -515.63643 133.68159 -385.89148 122.36915 664.56709 -515.63643 0 510500 -515.63814 -515.63814 -57.473861 45.853251 -45.227293 -173.04754 -515.63814 0 510600 -515.63834 -515.63834 -3.3214406 -0.69775374 -11.331479 2.0649107 -515.63834 0 510700 -515.63834 -515.63834 -2.8231332 -0.85637201 -2.9613869 -4.6516407 -515.63834 0 510800 -515.63834 -515.63834 1.8571362 2.2327409 1.2666541 2.0720135 -515.63834 0 510900 -515.63834 -515.63834 0.0064443313 0.10508209 0.1244718 -0.2102209 -515.63834 0 511000 -515.63834 -515.63834 0.012857676 0.028410082 0.032235639 -0.022072692 -515.63834 0 511100 -515.63834 -515.63834 0.00054914655 0.0017449836 0.0024157872 -0.0025133311 -515.63834 0 511200 -515.63834 -515.63834 -0.0001671566 -0.00017546251 -0.00015539265 -0.00017061463 -515.63834 0 511248 -515.63834 -515.63834 -3.841519e-05 -3.3648433e-05 -8.9338082e-05 7.7409451e-06 -515.63834 0 Loop time of 1.24336 on 1 procs for 765 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.636433386 -515.638337016 -515.638337016 Force two-norm initial, final = 0.649308 7.58029e-08 Force max component initial, final = 0.525022 7.05803e-08 Final line search alpha, max atom move = 1 7.05803e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0605 | 1.0605 | 1.0605 | 0.0 | 85.29 Neigh | 0.049464 | 0.049464 | 0.049464 | 0.0 | 3.98 Comm | 0.032733 | 0.032733 | 0.032733 | 0.0 | 2.63 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.07 Other | | 0.09954 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511248 -515.56034 -515.56034 152.01862 -505.04798 116.37979 844.72406 -515.56034 0 511300 -515.5631 -515.5631 -11.510542 -15.608151 -7.8312531 -11.092221 -515.5631 0 511400 -515.56315 -515.56315 -1.2418228 -1.9539251 -0.74267012 -1.0288732 -515.56315 0 511500 -515.56315 -515.56315 1.3720577 1.2814258 1.6021192 1.2326281 -515.56315 0 511600 -515.56315 -515.56315 -0.33201873 -0.40976344 -1.1841035 0.59781079 -515.56315 0 511700 -515.56315 -515.56315 0.027683718 0.038577874 0.013123851 0.031349429 -515.56315 0 511800 -515.56315 -515.56315 0.0025343075 0.0015329675 0.002318513 0.0037514419 -515.56315 0 511900 -515.56315 -515.56315 4.2525766e-05 4.5842452e-05 4.1772344e-05 3.9962502e-05 -515.56315 0 512000 -515.56315 -515.56315 2.8026038e-08 2.5857552e-08 3.4295484e-08 2.3925078e-08 -515.56315 0 512100 -515.56315 -515.56315 1.7675936e-08 3.6633763e-08 1.736098e-08 -9.6693589e-10 -515.56315 0 512128 -515.56315 -515.56315 -2.440312e-09 4.0445883e-09 -6.046607e-10 -1.0760864e-08 -515.56315 0 Loop time of 1.49669 on 1 procs for 880 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.560337722 -515.563153167 -515.563153167 Force two-norm initial, final = 0.822535 9.7534e-12 Force max component initial, final = 0.667422 8.50094e-12 Final line search alpha, max atom move = 1 8.50094e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2911 | 1.2911 | 1.2911 | 0.0 | 86.26 Neigh | 0.042252 | 0.042252 | 0.042252 | 0.0 | 2.82 Comm | 0.037195 | 0.037195 | 0.037195 | 0.0 | 2.49 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.07 Other | | 0.1249 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512128 -515.47893 -515.47893 231.16266 -420.98233 144.51325 969.95705 -515.47893 0 512200 -515.48227 -515.48227 29.115008 8.4134448 48.265688 30.665892 -515.48227 0 512300 -515.48231 -515.48231 -0.15222358 -0.84207893 1.0437323 -0.65832406 -515.48231 0 512400 -515.48231 -515.48231 0.022734793 0.13947863 -0.001541087 -0.069733159 -515.48231 0 512500 -515.48231 -515.48231 0.0052830942 0.016877694 0.0095889318 -0.010617343 -515.48231 0 512600 -515.48231 -515.48231 7.9549068e-06 2.3074782e-05 3.3308082e-05 -3.2518144e-05 -515.48231 0 512700 -515.48231 -515.48231 2.4951102e-06 3.5780543e-06 1.0325854e-06 2.8746908e-06 -515.48231 0 512800 -515.48231 -515.48231 -1.1677905e-08 -3.378463e-08 -1.8251513e-09 5.760664e-10 -515.48231 0 512808 -515.48231 -515.48231 2.1723286e-08 1.747895e-08 2.0709179e-08 2.6981731e-08 -515.48231 0 Loop time of 1.53132 on 1 procs for 680 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.478934301 -515.482312702 -515.482312702 Force two-norm initial, final = 0.886906 3.33594e-11 Force max component initial, final = 0.766475 2.13187e-11 Final line search alpha, max atom move = 1 2.13187e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2383 | 1.2383 | 1.2383 | 0.0 | 80.86 Neigh | 0.066113 | 0.066113 | 0.066113 | 0.0 | 4.32 Comm | 0.053929 | 0.053929 | 0.053929 | 0.0 | 3.52 Output | 0.0075161 | 0.0075161 | 0.0075161 | 0.0 | 0.49 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.05 Other | | 0.1647 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512808 -515.40034 -515.40034 289.2999 -306.53365 165.78398 1008.6494 -515.40034 0 512900 -515.40374 -515.40374 10.81865 6.86364 15.006087 10.586224 -515.40374 0 513000 -515.40374 -515.40374 0.023540413 -0.41876743 1.2592421 -0.76985346 -515.40374 0 513100 -515.40374 -515.40374 -0.041298346 -0.020640405 0.15380467 -0.2570593 -515.40374 0 513200 -515.40374 -515.40374 0.0096670611 -0.042039048 -0.0079504362 0.078990667 -515.40374 0 513300 -515.40374 -515.40374 0.005220973 0.0049511756 0.0066909576 0.0040207857 -515.40374 0 513400 -515.40374 -515.40374 2.6835052e-07 1.8639298e-06 2.6053557e-06 -3.6642339e-06 -515.40374 0 513500 -515.40374 -515.40374 3.244157e-08 1.2856116e-06 -3.2143508e-07 -8.6685178e-07 -515.40374 0 513587 -515.40374 -515.40374 9.7423493e-09 5.4934349e-09 4.5884171e-10 2.3274771e-08 -515.40374 0 Loop time of 1.48362 on 1 procs for 779 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.40034253 -515.403743119 -515.403743119 Force two-norm initial, final = 0.886572 2.04711e-11 Force max component initial, final = 0.797204 1.8394e-11 Final line search alpha, max atom move = 1 1.8394e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2483 | 1.2483 | 1.2483 | 0.0 | 84.14 Neigh | 0.040934 | 0.040934 | 0.040934 | 0.0 | 2.76 Comm | 0.029525 | 0.029525 | 0.029525 | 0.0 | 1.99 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.06 Other | | 0.1639 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513587 -515.32939 -515.32939 251.40726 -374.18912 181.02206 947.38885 -515.32939 0 513600 -515.33174 -515.33174 -14.066035 -168.77452 179.37334 -52.796934 -515.33174 0 513700 -515.33223 -515.33223 4.5347321 -3.5106735 14.310658 2.804212 -515.33223 0 513800 -515.33224 -515.33224 -0.075870234 -0.94749014 1.4866875 -0.76680804 -515.33224 0 513900 -515.33224 -515.33224 0.1785148 0.19533183 0.1914451 0.14876747 -515.33224 0 514000 -515.33224 -515.33224 0.00024486614 0.00052310868 -1.7909645e-05 0.0002293994 -515.33224 0 514100 -515.33224 -515.33224 2.8756587e-06 3.0527714e-06 2.6753005e-06 2.8989041e-06 -515.33224 0 514200 -515.33224 -515.33224 -1.5757951e-09 1.1093359e-08 1.7880339e-09 -1.7608778e-08 -515.33224 0 514300 -515.33224 -515.33224 -1.945561e-09 -2.9960541e-09 -1.9118204e-10 -2.649447e-09 -515.33224 0 514384 -515.33224 -515.33224 4.7735664e-09 2.1984461e-08 3.8566717e-09 -1.1520433e-08 -515.33224 0 Loop time of 0.971364 on 1 procs for 797 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.329388089 -515.332235922 -515.332235922 Force two-norm initial, final = 0.854067 2.01768e-11 Force max component initial, final = 0.748959 1.73865e-11 Final line search alpha, max atom move = 1 1.73865e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82473 | 0.82473 | 0.82473 | 0.0 | 84.90 Neigh | 0.035057 | 0.035057 | 0.035057 | 0.0 | 3.61 Comm | 0.028518 | 0.028518 | 0.028518 | 0.0 | 2.94 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.08 Other | | 0.08208 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514384 -515.26824 -515.26824 263.28788 -272.73519 206.59166 856.00718 -515.26824 0 514400 -515.27017 -515.27017 -12.112983 -54.795374 28.660141 -10.203715 -515.27017 0 514500 -515.27043 -515.27043 2.393682 1.4240721 3.2515539 2.50542 -515.27043 0 514600 -515.27043 -515.27043 -0.22390494 -0.097899225 0.94069795 -1.5145136 -515.27043 0 514700 -515.27043 -515.27043 -0.012377441 -0.084059382 0.034950455 0.011976603 -515.27043 0 514800 -515.27043 -515.27043 7.6329772e-08 -1.4421934e-06 -2.8849586e-06 4.5561413e-06 -515.27043 0 514877 -515.27043 -515.27043 -5.7604751e-08 -4.2330995e-08 -1.7062873e-07 4.0145474e-08 -515.27043 0 Loop time of 0.682111 on 1 procs for 493 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.268242852 -515.270429832 -515.270429832 Force two-norm initial, final = 0.758953 1.61162e-10 Force max component initial, final = 0.676859 1.34938e-10 Final line search alpha, max atom move = 1 1.34938e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57466 | 0.57466 | 0.57466 | 0.0 | 84.25 Neigh | 0.032052 | 0.032052 | 0.032052 | 0.0 | 4.70 Comm | 0.017847 | 0.017847 | 0.017847 | 0.0 | 2.62 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.08 Other | | 0.05689 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514877 -515.21987 -515.21987 246.69931 -154.04087 171.64418 722.49462 -515.21987 0 514900 -515.22115 -515.22115 15.333223 9.9099337 21.9658 14.123934 -515.22115 0 515000 -515.22131 -515.22131 3.4457025 5.6351708 2.9656935 1.7362432 -515.22131 0 515100 -515.22131 -515.22131 -1.8236874 -0.49551269 -2.1399196 -2.8356298 -515.22131 0 515189 -515.22131 -515.22131 -0.0011768805 -0.0037472549 -0.0058686618 0.0060852752 -515.22131 0 Loop time of 0.380965 on 1 procs for 312 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.219868831 -515.221309212 -515.221309212 Force two-norm initial, final = 0.622509 1.15675e-05 Force max component initial, final = 0.571411 4.81262e-06 Final line search alpha, max atom move = 1 4.81262e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30328 | 0.30328 | 0.30328 | 0.0 | 79.61 Neigh | 0.036858 | 0.036858 | 0.036858 | 0.0 | 9.67 Comm | 0.011927 | 0.011927 | 0.011927 | 0.0 | 3.13 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.08 Other | | 0.02852 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515189 -515.18621 -515.18621 218.29437 -36.634718 125.07812 566.4397 -515.18621 0 515200 -515.1868 -515.1868 -8.1055862 -3.5201006 -6.4097095 -14.386949 -515.1868 0 515300 -515.18699 -515.18699 2.314718 2.1054182 3.1973613 1.6413746 -515.18699 0 515400 -515.18699 -515.18699 2.2480003 2.460881 0.97514247 3.3079775 -515.18699 0 515500 -515.18699 -515.18699 0.66162319 0.90805547 0.73265672 0.34415739 -515.18699 0 515600 -515.18699 -515.18699 0.054800643 0.053444668 0.024561011 0.086396249 -515.18699 0 515653 -515.18699 -515.18699 -0.11775195 0.0039643462 -0.125234 -0.23198619 -515.18699 0 Loop time of 0.59138 on 1 procs for 464 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.186210836 -515.186990234 -515.186990234 Force two-norm initial, final = 0.474271 0.00021421 Force max component initial, final = 0.448078 0.00018351 Final line search alpha, max atom move = 1 0.00018351 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50242 | 0.50242 | 0.50242 | 0.0 | 84.96 Neigh | 0.016785 | 0.016785 | 0.016785 | 0.0 | 2.84 Comm | 0.025312 | 0.025312 | 0.025312 | 0.0 | 4.28 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.08 Other | | 0.04629 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515653 -515.16803 -515.16803 181.54427 53.374167 91.204857 400.05379 -515.16803 0 515700 -515.16831 -515.16831 23.094414 20.064587 49.409877 -0.19122129 -515.16831 0 515800 -515.16834 -515.16834 0.76844842 1.3930626 0.10743786 0.80484478 -515.16834 0 515900 -515.16834 -515.16834 0.1375989 0.55618874 -0.22863731 0.085245281 -515.16834 0 516000 -515.16834 -515.16834 -0.42298273 -0.42880192 -0.23414517 -0.6060011 -515.16834 0 516100 -515.16834 -515.16834 0.011436007 0.042487591 0.010383873 -0.018563442 -515.16834 0 516200 -515.16834 -515.16834 0.00033154123 -0.00067159014 0.0027374908 -0.001071277 -515.16834 0 516218 -515.16834 -515.16834 0.00022194955 0.00024365828 0.00080004612 -0.00037785576 -515.16834 0 Loop time of 0.702361 on 1 procs for 565 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.168032751 -515.168338093 -515.168338093 Force two-norm initial, final = 0.333729 7.3718e-07 Force max component initial, final = 0.316514 6.3306e-07 Final line search alpha, max atom move = 1 6.3306e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59736 | 0.59736 | 0.59736 | 0.0 | 85.05 Neigh | 0.027956 | 0.027956 | 0.027956 | 0.0 | 3.98 Comm | 0.02009 | 0.02009 | 0.02009 | 0.0 | 2.86 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.09 Other | | 0.05623 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516218 -515.16453 -515.16453 153.10397 146.07077 68.593233 244.64792 -515.16453 0 516300 -515.1646 -515.1646 1.7195725 -1.6735833 4.9087893 1.9235113 -515.1646 0 516400 -515.1646 -515.1646 -0.37656229 -1.388004 -0.10601707 0.36433417 -515.1646 0 516500 -515.1646 -515.1646 0.2015891 0.55959427 0.50039811 -0.45522507 -515.1646 0 516600 -515.1646 -515.1646 -0.013599575 0.025511904 -0.085907459 0.019596831 -515.1646 0 516700 -515.1646 -515.1646 -0.00077376104 -0.0012220811 -0.00015496819 -0.00094423379 -515.1646 0 516719 -515.1646 -515.1646 7.4400467e-05 0.00011507563 -0.00072251284 0.00083063861 -515.1646 0 Loop time of 0.614427 on 1 procs for 501 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.164528213 -515.16459905 -515.16459905 Force two-norm initial, final = 0.232848 8.8678e-07 Force max component initial, final = 0.193586 6.57291e-07 Final line search alpha, max atom move = 1 6.57291e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53104 | 0.53104 | 0.53104 | 0.0 | 86.43 Neigh | 0.017176 | 0.017176 | 0.017176 | 0.0 | 2.80 Comm | 0.016998 | 0.016998 | 0.016998 | 0.0 | 2.77 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.08 Other | | 0.0486 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516719 -515.17522 -515.17522 36.352201 148.15244 -12.985564 -26.11027 -515.17522 0 516800 -515.17533 -515.17533 -0.13014173 1.6893672 1.2729684 -3.3527609 -515.17533 0 516900 -515.17533 -515.17533 -1.5387376 0.89310732 -3.1750594 -2.3342607 -515.17533 0 517000 -515.17533 -515.17533 -1.3313944 -0.97795669 -0.55447798 -2.4617487 -515.17533 0 517100 -515.17533 -515.17533 -0.007028019 -0.091536758 0.0011892335 0.069263467 -515.17533 0 517200 -515.17533 -515.17533 0.060837774 0.048805663 0.069900095 0.063807563 -515.17533 0 517300 -515.17533 -515.17533 -0.015785233 0.025853217 -0.046482083 -0.026726832 -515.17533 0 517400 -515.17533 -515.17533 -0.0037847413 -0.0053479211 -0.002431603 -0.0035746998 -515.17533 0 517500 -515.17533 -515.17533 5.8146363e-05 -4.0678885e-06 0.0001544703 2.4036681e-05 -515.17533 0 517600 -515.17533 -515.17533 -6.7214605e-08 -6.9137261e-08 1.9531488e-09 -1.344597e-07 -515.17533 0 517612 -515.17533 -515.17533 -4.8061375e-09 2.86013e-09 -4.0681583e-09 -1.3210384e-08 -515.17533 0 Loop time of 1.0654 on 1 procs for 893 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.175224421 -515.175333591 -515.175333591 Force two-norm initial, final = 0.130746 1.9921e-11 Force max component initial, final = 0.117242 1.04544e-11 Final line search alpha, max atom move = 1 1.04544e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94058 | 0.94058 | 0.94058 | 0.0 | 88.28 Neigh | 0.005312 | 0.005312 | 0.005312 | 0.0 | 0.50 Comm | 0.02902 | 0.02902 | 0.02902 | 0.0 | 2.72 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.09 Other | | 0.08939 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517612 -515.19934 -515.19934 0.14115161 213.94363 -65.029438 -148.49074 -515.19934 0 517700 -515.19971 -515.19971 -0.1087834 -0.13305179 -4.3627145 4.1694161 -515.19971 0 517800 -515.19971 -515.19971 0.36991021 -0.093515582 0.23766323 0.96558297 -515.19971 0 517900 -515.19971 -515.19971 0.25394034 0.28508964 0.27185232 0.20487904 -515.19971 0 518000 -515.19971 -515.19971 -0.073019151 0.2702097 -0.066910047 -0.4223571 -515.19971 0 518100 -515.19971 -515.19971 -0.018226078 -0.033884096 -0.022661847 0.0018677098 -515.19971 0 518200 -515.19971 -515.19971 -0.0026254365 -0.007505495 -0.0029491547 0.0025783401 -515.19971 0 518233 -515.19971 -515.19971 -0.00026087481 0.0025725106 -0.006051837 0.0026967019 -515.19971 0 Loop time of 0.734404 on 1 procs for 621 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.199335011 -515.199713709 -515.199713709 Force two-norm initial, final = 0.233794 6.28329e-06 Force max component initial, final = 0.169309 4.78929e-06 Final line search alpha, max atom move = 1 4.78929e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62812 | 0.62812 | 0.62812 | 0.0 | 85.53 Neigh | 0.013153 | 0.013153 | 0.013153 | 0.0 | 1.79 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 2.72 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.09 Other | | 0.07241 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518233 -515.23584 -515.23584 -119.25911 178.94791 -132.77299 -403.95226 -515.23584 0 518300 -515.23682 -515.23682 -7.9454987 -3.2316516 -14.413739 -6.1911057 -515.23682 0 518400 -515.23684 -515.23684 3.16723 2.7950965 0.78821772 5.9183757 -515.23684 0 518500 -515.23684 -515.23684 -2.5007822 -2.3276093 -3.0231612 -2.1515762 -515.23684 0 518600 -515.23684 -515.23684 -0.52265587 -0.66698878 -0.84334068 -0.057638156 -515.23684 0 518700 -515.23684 -515.23684 0.0077754398 -0.0025100727 0.0083518011 0.017484591 -515.23684 0 518800 -515.23684 -515.23684 4.0715767e-05 0.00015523303 0.00015934703 -0.00019243276 -515.23684 0 518853 -515.23684 -515.23684 -1.257043e-05 1.3261744e-05 4.8038999e-05 -9.9012032e-05 -515.23684 0 Loop time of 0.756315 on 1 procs for 620 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.235835986 -515.236840428 -515.236840428 Force two-norm initial, final = 0.394306 9.24668e-08 Force max component initial, final = 0.319662 7.83528e-08 Final line search alpha, max atom move = 1 7.83528e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63694 | 0.63694 | 0.63694 | 0.0 | 84.22 Neigh | 0.033004 | 0.033004 | 0.033004 | 0.0 | 4.36 Comm | 0.022805 | 0.022805 | 0.022805 | 0.0 | 3.02 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.09 Other | | 0.06278 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518853 -515.28463 -515.28463 -251.45268 182.71374 -145.42619 -791.64558 -515.28463 0 518900 -515.28662 -515.28662 2.8737798 10.17855 -6.0926475 4.5354366 -515.28662 0 519000 -515.2867 -515.2867 -0.69393816 0.92655381 -3.1673842 0.15901592 -515.2867 0 519100 -515.2867 -515.2867 -2.3719363 -0.83970006 -3.2999531 -2.9761557 -515.2867 0 519200 -515.2867 -515.2867 -1.006788 -1.9009414 0.24533394 -1.3647564 -515.2867 0 519300 -515.2867 -515.2867 -0.021106727 0.0007870129 0.22539066 -0.28949786 -515.2867 0 519400 -515.2867 -515.2867 -0.099556543 0.11833243 -0.075703064 -0.34129899 -515.2867 0 519500 -515.2867 -515.2867 -0.020800683 0.0026010686 -0.062874114 -0.0021290026 -515.2867 0 519600 -515.2867 -515.2867 -0.0045955897 0.0077383525 0.0061270792 -0.027652201 -515.2867 0 519647 -515.2867 -515.2867 -0.013671059 -0.034996023 -0.016260854 0.010243698 -515.2867 0 Loop time of 0.940206 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.28462706 -515.286700904 -515.286700904 Force two-norm initial, final = 0.681522 4.18863e-05 Force max component initial, final = 0.626388 2.76817e-05 Final line search alpha, max atom move = 1 2.76817e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80429 | 0.80429 | 0.80429 | 0.0 | 85.54 Neigh | 0.029196 | 0.029196 | 0.029196 | 0.0 | 3.11 Comm | 0.027394 | 0.027394 | 0.027394 | 0.0 | 2.91 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.08 Other | | 0.07838 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519647 -515.34509 -515.34509 -237.86198 296.94424 -116.6073 -893.92289 -515.34509 0 519700 -515.34775 -515.34775 41.809087 54.08075 22.565224 48.781287 -515.34775 0 519800 -515.34783 -515.34783 2.2981649 1.7193889 1.1892232 3.9858825 -515.34783 0 519900 -515.34783 -515.34783 -0.58541605 -0.008800801 -2.3574107 0.60996329 -515.34783 0 520000 -515.34783 -515.34783 0.014173872 -0.36261936 0.17905646 0.22608452 -515.34783 0 520100 -515.34783 -515.34783 -0.016115816 -0.00080331666 -0.019842259 -0.027701873 -515.34783 0 520200 -515.34783 -515.34783 0.002033385 0.0020579213 0.0020628926 0.0019793412 -515.34783 0 520300 -515.34783 -515.34783 0.0013354281 0.0012465505 0.0010716453 0.0016880884 -515.34783 0 520400 -515.34783 -515.34783 -0.0020388383 -0.0015978557 -0.0017743226 -0.0027443368 -515.34783 0 520500 -515.34783 -515.34783 -2.7223935e-06 -2.1724659e-06 -2.6186397e-06 -3.3760749e-06 -515.34783 0 520600 -515.34783 -515.34783 7.6549689e-07 8.8924042e-07 7.5451195e-07 6.527383e-07 -515.34783 0 520700 -515.34783 -515.34783 3.8082183e-10 1.0010098e-09 1.4971301e-09 -1.3556744e-09 -515.34783 0 520759 -515.34783 -515.34783 2.2159583e-09 1.6842084e-08 -1.0886035e-08 6.9182573e-10 -515.34783 0 Loop time of 1.42919 on 1 procs for 1112 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.345089713 -515.347827252 -515.347827252 Force two-norm initial, final = 0.783417 1.60056e-11 Force max component initial, final = 0.707154 1.33181e-11 Final line search alpha, max atom move = 1 1.33181e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2184 | 1.2184 | 1.2184 | 0.0 | 85.25 Neigh | 0.033721 | 0.033721 | 0.033721 | 0.0 | 2.36 Comm | 0.053656 | 0.053656 | 0.053656 | 0.0 | 3.75 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.02 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.08 Other | | 0.1219 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520759 -515.41435 -515.41435 -233.75038 261.2213 -98.934832 -863.5376 -515.41435 0 520800 -515.41733 -515.41733 19.838798 39.242606 47.180642 -26.906853 -515.41733 0 520900 -515.41755 -515.41755 9.8412785 8.9693284 10.085443 10.469064 -515.41755 0 521000 -515.41756 -515.41756 -2.1689716 2.0655781 -5.440136 -3.1323569 -515.41756 0 521100 -515.41756 -515.41756 -0.92146098 2.0813416 -1.5833944 -3.2623302 -515.41756 0 521200 -515.41756 -515.41756 0.1006867 -0.16578745 0.24242618 0.22542136 -515.41756 0 521300 -515.41756 -515.41756 -0.2895566 -0.30569506 -0.22504276 -0.33793199 -515.41756 0 521400 -515.41756 -515.41756 0.08806941 0.14773167 0.18900079 -0.072524227 -515.41756 0 521500 -515.41756 -515.41756 -0.0015491393 0.027634247 -0.027790585 -0.0044910794 -515.41756 0 521600 -515.41756 -515.41756 -0.0011257104 -0.0019643228 0.00012199823 -0.0015348067 -515.41756 0 521700 -515.41756 -515.41756 2.789927e-07 1.283032e-06 -8.212003e-07 3.7514643e-07 -515.41756 0 521800 -515.41756 -515.41756 -8.0037128e-08 -9.4101021e-08 -3.1373706e-08 -1.1463666e-07 -515.41756 0 521900 -515.41756 -515.41756 -4.8070297e-09 -3.9113464e-10 -6.8373176e-09 -7.1926368e-09 -515.41756 0 521974 -515.41756 -515.41756 1.366228e-09 2.7027195e-09 -5.0128388e-09 6.4088032e-09 -515.41756 0 Loop time of 1.88763 on 1 procs for 1215 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.414351377 -515.417561797 -515.417561797 Force two-norm initial, final = 0.757497 6.95301e-12 Force max component initial, final = 0.682952 5.06907e-12 Final line search alpha, max atom move = 1 5.06907e-12 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6324 | 1.6324 | 1.6324 | 0.0 | 86.48 Neigh | 0.061723 | 0.061723 | 0.061723 | 0.0 | 3.27 Comm | 0.045983 | 0.045983 | 0.045983 | 0.0 | 2.44 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.07 Other | | 0.1459 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521974 -515.48928 -515.48928 -230.89386 318.28073 -140.70755 -870.25477 -515.48928 0 522000 -515.49236 -515.49236 -85.948964 -217.65324 13.059881 -53.25353 -515.49236 0 522100 -515.49269 -515.49269 2.3311678 -0.63777591 5.3283739 2.3029055 -515.49269 0 522200 -515.49269 -515.49269 2.221994 3.7624909 -0.34471403 3.2482051 -515.49269 0 522300 -515.49269 -515.49269 -1.6236596 -1.2097191 -3.2246869 -0.43657265 -515.49269 0 522400 -515.49269 -515.49269 0.079094698 0.085777102 0.038088456 0.11341853 -515.49269 0 522500 -515.49269 -515.49269 -0.033246903 -0.015069286 0.0019633649 -0.086634787 -515.49269 0 522600 -515.49269 -515.49269 -0.0041981008 -0.0052353609 0.0010288385 -0.00838778 -515.49269 0 522700 -515.49269 -515.49269 -0.00063368989 -0.00036351923 -0.0068493987 0.0053118483 -515.49269 0 522800 -515.49269 -515.49269 2.8678252e-05 3.4730879e-05 4.0758524e-05 1.0545354e-05 -515.49269 0 522900 -515.49269 -515.49269 7.3487528e-06 -1.8652131e-05 1.0825884e-05 2.9872505e-05 -515.49269 0 523000 -515.49269 -515.49269 1.9726599e-08 3.7361475e-07 -9.8981017e-07 6.7537522e-07 -515.49269 0 523100 -515.49269 -515.49269 1.5263859e-09 -7.9351322e-09 4.9741636e-09 7.5401263e-09 -515.49269 0 523195 -515.49269 -515.49269 -6.4589063e-09 -7.7398414e-09 -9.4565186e-09 -2.1803588e-09 -515.49269 0 Loop time of 1.72569 on 1 procs for 1221 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.489278311 -515.492693926 -515.492693926 Force two-norm initial, final = 0.780777 1.19471e-11 Force max component initial, final = 0.688071 7.47521e-12 Final line search alpha, max atom move = 1 7.47521e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5049 | 1.5049 | 1.5049 | 0.0 | 87.20 Neigh | 0.03105 | 0.03105 | 0.03105 | 0.0 | 1.80 Comm | 0.046416 | 0.046416 | 0.046416 | 0.0 | 2.69 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.02 Modify | 0.0013218 | 0.0013218 | 0.0013218 | 0.0 | 0.08 Other | | 0.1417 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523195 -515.56464 -515.56464 -219.44308 354.20676 -167.27795 -845.25805 -515.56464 0 523200 -515.56664 -515.56664 -193.7595 73.005205 -281.47225 -372.81146 -515.56664 0 523300 -515.5676 -515.5676 -8.2383035 58.405268 -29.913362 -53.206817 -515.5676 0 523400 -515.56763 -515.56763 -3.1769383 -4.9211203 9.4232297 -14.032924 -515.56763 0 523500 -515.56763 -515.56763 -1.4575542 -1.0611453 -2.38628 -0.92523725 -515.56763 0 523600 -515.56763 -515.56763 0.18293596 0.30529612 -0.11708884 0.3606006 -515.56763 0 523700 -515.56763 -515.56763 0.029549553 0.0031386091 0.077520594 0.0079894552 -515.56763 0 523800 -515.56763 -515.56763 0.00045879529 -3.8662495e-05 0.00058672751 0.00082832085 -515.56763 0 523900 -515.56763 -515.56763 4.0847204e-08 1.108979e-07 8.2387336e-08 -7.0743628e-08 -515.56763 0 524000 -515.56763 -515.56763 -1.6519558e-08 3.2102531e-08 -6.0716363e-08 -2.0944843e-08 -515.56763 0 524100 -515.56763 -515.56763 -5.6003196e-11 -3.7613601e-09 -9.7421195e-10 4.5675624e-09 -515.56763 0 Loop time of 1.38876 on 1 procs for 905 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.564644062 -515.567632045 -515.567632045 Force two-norm initial, final = 0.772041 6.27145e-12 Force max component initial, final = 0.668113 3.61069e-12 Final line search alpha, max atom move = 1 3.61069e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1586 | 1.1586 | 1.1586 | 0.0 | 83.43 Neigh | 0.059647 | 0.059647 | 0.059647 | 0.0 | 4.29 Comm | 0.036633 | 0.036633 | 0.036633 | 0.0 | 2.64 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.07 Other | | 0.1326 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 98 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524100 -515.63231 -515.63231 -215.30639 232.8171 -172.82388 -705.91239 -515.63231 0 524200 -515.63428 -515.63428 -68.864925 -96.824437 -101.94458 -7.8257594 -515.63428 0 524300 -515.63433 -515.63433 0.7614452 -1.2952805 5.1891341 -1.6095179 -515.63433 0 524400 -515.63433 -515.63433 -0.40482296 2.0687773 -1.0293101 -2.2539362 -515.63433 0 524500 -515.63433 -515.63433 -0.012489701 -0.017945176 -0.0018201451 -0.017703783 -515.63433 0 524600 -515.63433 -515.63433 8.1284661e-05 8.789569e-05 -2.0752923e-05 0.00017671122 -515.63433 0 524700 -515.63433 -515.63433 -4.9239069e-06 -5.2624274e-06 -2.2040182e-06 -7.3052751e-06 -515.63433 0 524800 -515.63433 -515.63433 5.5309686e-07 4.0338477e-07 6.933324e-07 5.6257341e-07 -515.63433 0 524900 -515.63433 -515.63433 -2.1277008e-08 -2.282747e-08 -1.6188202e-08 -2.4815352e-08 -515.63433 0 525000 -515.63433 -515.63433 -6.4766824e-09 -6.9886674e-09 -1.500142e-08 2.5600406e-09 -515.63433 0 525071 -515.63433 -515.63433 -3.2640597e-10 5.7006979e-09 1.9684084e-09 -8.6483242e-09 -515.63433 0 Loop time of 1.56086 on 1 procs for 971 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.632311022 -515.63432664 -515.63432664 Force two-norm initial, final = 0.633714 8.44276e-12 Force max component initial, final = 0.557837 6.83472e-12 Final line search alpha, max atom move = 1 6.83472e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2463 | 1.2463 | 1.2463 | 0.0 | 79.84 Neigh | 0.090738 | 0.090738 | 0.090738 | 0.0 | 5.81 Comm | 0.069735 | 0.069735 | 0.069735 | 0.0 | 4.47 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.08 Other | | 0.1527 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 93 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525071 -515.68133 -515.68133 -164.54837 113.44885 -174.2938 -432.80017 -515.68133 0 525100 -515.68213 -515.68213 -0.95853849 -7.7301653 4.6485715 0.20597837 -515.68213 0 525200 -515.68217 -515.68217 -1.4064908 1.087543 -4.9580904 -0.34892489 -515.68217 0 525300 -515.68217 -515.68217 1.0386332 2.6251967 -0.59883848 1.0895412 -515.68217 0 525400 -515.68218 -515.68218 -0.19465179 1.5535382 -0.89518092 -1.2423126 -515.68218 0 525500 -515.68218 -515.68218 0.049290365 0.3162513 -0.1391206 -0.029259607 -515.68218 0 525600 -515.68218 -515.68218 0.00085943049 0.0063637581 0.00086822283 -0.0046536895 -515.68218 0 525700 -515.68218 -515.68218 0.00054174536 0.00060165514 0.00087074972 0.00015283123 -515.68218 0 525714 -515.68218 -515.68218 0.0019951975 0.0023387559 0.00036410838 0.0032827282 -515.68218 0 Loop time of 1.00911 on 1 procs for 643 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.681325017 -515.682175438 -515.682175438 Force two-norm initial, final = 0.400761 3.4134e-06 Force max component initial, final = 0.341947 2.59368e-06 Final line search alpha, max atom move = 1 2.59368e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87497 | 0.87497 | 0.87497 | 0.0 | 86.71 Neigh | 0.023463 | 0.023463 | 0.023463 | 0.0 | 2.33 Comm | 0.026778 | 0.026778 | 0.026778 | 0.0 | 2.65 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.08 Other | | 0.08292 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525714 -515.70163 -515.70163 -95.572305 55.305316 -165.38863 -176.6336 -515.70163 0 525800 -515.70174 -515.70174 -1.7366233 -11.220811 8.4192813 -2.4083403 -515.70174 0 525900 -515.70174 -515.70174 2.1820454 2.0105 0.96889001 3.5667464 -515.70174 0 526000 -515.70174 -515.70174 0.10134854 0.33413714 0.90143643 -0.93152796 -515.70174 0 526100 -515.70174 -515.70174 -0.030958579 -0.34945769 0.45151872 -0.19493677 -515.70174 0 526200 -515.70174 -515.70174 -0.00021341725 0.00094194719 -0.00052647155 -0.0010557274 -515.70174 0 526300 -515.70174 -515.70174 -0.00027583509 4.4384952e-05 -0.00034558105 -0.00052630918 -515.70174 0 526400 -515.70174 -515.70174 -1.416797e-06 6.7482252e-06 -2.1582391e-05 1.0583774e-05 -515.70174 0 526495 -515.70174 -515.70174 1.2088656e-08 2.5258022e-08 7.2132687e-09 3.7946763e-09 -515.70174 0 Loop time of 1.50085 on 1 procs for 781 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.701626315 -515.701743885 -515.701743885 Force two-norm initial, final = 0.201727 3.00948e-11 Force max component initial, final = 0.139537 1.99511e-11 Final line search alpha, max atom move = 1 1.99511e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2948 | 1.2948 | 1.2948 | 0.0 | 86.27 Neigh | 0.015281 | 0.015281 | 0.015281 | 0.0 | 1.02 Comm | 0.029473 | 0.029473 | 0.029473 | 0.0 | 1.96 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.06 Other | | 0.1602 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526495 -515.688 -515.688 55.82313 79.224661 -120.79101 209.03574 -515.688 0 526500 -515.68819 -515.68819 -52.798411 -25.27123 -94.19753 -38.926474 -515.68819 0 526600 -515.68826 -515.68826 -1.3827701 0.47657138 -3.7515228 -0.87335904 -515.68826 0 526700 -515.68827 -515.68827 -1.9419714 -1.3710516 0.053777614 -4.5086401 -515.68827 0 526800 -515.68827 -515.68827 -1.8465366 -3.7605258 -0.84829428 -0.9307897 -515.68827 0 526900 -515.68827 -515.68827 -2.1130906 -2.5987017 -1.554313 -2.186257 -515.68827 0 527000 -515.68827 -515.68827 -0.039077864 -0.049477658 -0.042301825 -0.02545411 -515.68827 0 527100 -515.68827 -515.68827 0.0031420303 0.0032016954 0.0041703056 0.0020540899 -515.68827 0 527200 -515.68827 -515.68827 6.2902265e-08 6.5808746e-06 -6.4225551e-06 3.0387247e-08 -515.68827 0 527300 -515.68827 -515.68827 -1.2309186e-07 -1.1766866e-07 -1.5544369e-07 -9.6163222e-08 -515.68827 0 527400 -515.68827 -515.68827 3.7058036e-09 1.1056629e-08 2.6096006e-09 -2.5488192e-09 -515.68827 0 527428 -515.68827 -515.68827 -3.5018484e-10 -8.3869917e-10 -3.3287441e-09 3.1168887e-09 -515.68827 0 Loop time of 1.14987 on 1 procs for 933 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688000769 -515.688266855 -515.688266855 Force two-norm initial, final = 0.214123 4.72335e-12 Force max component initial, final = 0.165125 2.62974e-12 Final line search alpha, max atom move = 1 2.62974e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98949 | 0.98949 | 0.98949 | 0.0 | 86.05 Neigh | 0.035441 | 0.035441 | 0.035441 | 0.0 | 3.08 Comm | 0.030409 | 0.030409 | 0.030409 | 0.0 | 2.64 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.08 Other | | 0.09339 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527428 -515.64221 -515.64221 190.09315 55.002269 -59.178408 574.45558 -515.64221 0 527500 -515.64357 -515.64357 21.882485 21.878647 -4.2825289 48.051335 -515.64357 0 527600 -515.64358 -515.64358 -1.6174053 2.1566652 -1.4681672 -5.5407138 -515.64358 0 527700 -515.64358 -515.64358 0.48537496 -1.6407087 0.3454178 2.7514157 -515.64358 0 527800 -515.64358 -515.64358 1.0475155 0.32219717 0.97487345 1.845476 -515.64358 0 527900 -515.64358 -515.64358 -0.011895103 0.003900969 -0.034853177 -0.0047330996 -515.64358 0 528000 -515.64358 -515.64358 0.0015847076 -0.010288595 -0.0015051994 0.016547917 -515.64358 0 528100 -515.64358 -515.64358 0.0043368739 0.0044564674 0.0053721024 0.003182052 -515.64358 0 528200 -515.64358 -515.64358 3.3116206e-06 5.8570335e-06 9.8266101e-07 3.0951672e-06 -515.64358 0 528300 -515.64358 -515.64358 -2.0114497e-08 3.4877204e-08 -5.3253774e-08 -4.196692e-08 -515.64358 0 528331 -515.64358 -515.64358 1.9814801e-09 6.578415e-09 -7.0297727e-09 6.3957979e-09 -515.64358 0 Loop time of 1.8793 on 1 procs for 903 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.642212703 -515.64358127 -515.64358127 Force two-norm initial, final = 0.489598 1.07098e-11 Force max component initial, final = 0.453802 5.55425e-12 Final line search alpha, max atom move = 1 5.55425e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6413 | 1.6413 | 1.6413 | 0.0 | 87.34 Neigh | 0.023132 | 0.023132 | 0.023132 | 0.0 | 1.23 Comm | 0.04443 | 0.04443 | 0.04443 | 0.0 | 2.36 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.05 Other | | 0.1692 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528331 -515.57177 -515.57177 203.74912 -183.4745 -42.86274 837.58462 -515.57177 0 528400 -515.57443 -515.57443 -3.1854696 -1.8653401 -24.086926 16.395857 -515.57443 0 528500 -515.57448 -515.57448 -0.34039907 -2.5249593 1.3875224 0.11623964 -515.57448 0 528600 -515.57448 -515.57448 -0.3362105 0.65360749 0.61819586 -2.2804348 -515.57448 0 528700 -515.57448 -515.57448 0.44535355 0.41726713 0.71916596 0.19962755 -515.57448 0 528800 -515.57448 -515.57448 0.088817386 0.53213349 0.14847877 -0.4141601 -515.57448 0 528900 -515.57448 -515.57448 -0.13323908 -0.060571194 -0.17887387 -0.16027217 -515.57448 0 529000 -515.57448 -515.57448 -0.03614821 -0.045630422 -0.033873821 -0.028940387 -515.57448 0 529100 -515.57448 -515.57448 -0.00046649507 -0.00050547884 -0.00050052162 -0.00039348474 -515.57448 0 529172 -515.57448 -515.57448 2.5053704e-06 1.5930473e-06 1.8761556e-06 4.0469083e-06 -515.57448 0 Loop time of 1.37654 on 1 procs for 841 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.571765907 -515.574478887 -515.574478887 Force two-norm initial, final = 0.722392 3.79056e-09 Force max component initial, final = 0.661762 3.19705e-09 Final line search alpha, max atom move = 1 3.19705e-09 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1588 | 1.1588 | 1.1588 | 0.0 | 84.18 Neigh | 0.067711 | 0.067711 | 0.067711 | 0.0 | 4.92 Comm | 0.055664 | 0.055664 | 0.055664 | 0.0 | 4.04 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.07 Other | | 0.09329 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529172 -515.48601 -515.48601 226.08994 -321.74562 -15.562571 1015.578 -515.48601 0 529200 -515.48974 -515.48974 9.380233 81.760074 -69.55107 15.931695 -515.48974 0 529300 -515.49004 -515.49004 -2.4598041 -6.152258 -0.32557679 -0.90157757 -515.49004 0 529400 -515.49004 -515.49004 -4.0742832 -1.390342 -3.3230765 -7.5094311 -515.49004 0 529500 -515.49004 -515.49004 0.30919912 0.23503819 0.77877102 -0.086211861 -515.49004 0 529600 -515.49004 -515.49004 0.40455091 0.58985883 0.52080421 0.10298969 -515.49004 0 529700 -515.49004 -515.49004 0.041363343 0.021404448 0.019923989 0.082761591 -515.49004 0 529800 -515.49004 -515.49004 0.035500507 0.058464202 0.086389952 -0.038352633 -515.49004 0 529900 -515.49004 -515.49004 8.6327715e-05 -5.1655086e-05 -9.4508147e-05 0.00040514638 -515.49004 0 529974 -515.49004 -515.49004 4.6531588e-07 2.7534576e-07 1.3636792e-07 9.8423395e-07 -515.49004 0 Loop time of 1.04734 on 1 procs for 802 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.486014627 -515.490041628 -515.490041628 Force two-norm initial, final = 0.895312 3.32333e-09 Force max component initial, final = 0.802516 7.77639e-10 Final line search alpha, max atom move = 1 7.77639e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88583 | 0.88583 | 0.88583 | 0.0 | 84.58 Neigh | 0.039433 | 0.039433 | 0.039433 | 0.0 | 3.77 Comm | 0.030988 | 0.030988 | 0.030988 | 0.0 | 2.96 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.08 Other | | 0.09007 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529974 -515.39381 -515.39381 307.69761 -297.04467 37.780581 1182.3569 -515.39381 0 530000 -515.39859 -515.39859 -78.36009 -8.4222132 -163.95456 -62.703498 -515.39859 0 530100 -515.39887 -515.39887 -3.1459785 -3.9684964 -3.4651251 -2.0043139 -515.39887 0 530200 -515.39888 -515.39888 -1.0079044 -1.81238 -0.24865272 -0.96268045 -515.39888 0 530300 -515.39888 -515.39888 -0.14125907 -0.40852127 -0.011026907 -0.004229019 -515.39888 0 530400 -515.39888 -515.39888 1.2390067 0.73911518 1.9801784 0.99772643 -515.39888 0 530500 -515.39888 -515.39888 -0.017438837 0.14297923 -0.035235857 -0.16005988 -515.39888 0 530588 -515.39888 -515.39888 -0.06827523 -0.10831582 -0.13706192 0.040552048 -515.39888 0 Loop time of 0.811264 on 1 procs for 614 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.393806618 -515.398875812 -515.398875812 Force two-norm initial, final = 1.02186 0.000169409 Force max component initial, final = 0.934486 0.000108349 Final line search alpha, max atom move = 1 0.000108349 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67137 | 0.67137 | 0.67137 | 0.0 | 82.76 Neigh | 0.045588 | 0.045588 | 0.045588 | 0.0 | 5.62 Comm | 0.02476 | 0.02476 | 0.02476 | 0.0 | 3.05 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.09 Other | | 0.06869 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530588 -515.34848 -515.34848 219.64099 27.346331 -32.503513 664.08014 -515.34848 0 530600 -515.3495 -515.3495 57.230681 102.14811 16.810152 52.733784 -515.3495 0 530700 -515.34976 -515.34976 -0.6400993 1.5447131 -3.8446914 0.37968039 -515.34976 0 530800 -515.34976 -515.34976 0.16697972 0.57227734 0.73830399 -0.80964216 -515.34976 0 530900 -515.34976 -515.34976 -0.1069099 -0.04169039 -0.12125813 -0.15778118 -515.34976 0 531000 -515.34976 -515.34976 0.0023372282 0.0020226564 0.0023616584 0.0026273697 -515.34976 0 531100 -515.34976 -515.34976 8.0319504e-07 3.4858767e-06 2.1866649e-06 -3.2629565e-06 -515.34976 0 531154 -515.34976 -515.34976 -4.5150917e-08 -7.1305428e-08 1.4923215e-08 -7.9070539e-08 -515.34976 0 Loop time of 0.733806 on 1 procs for 566 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.34848318 -515.349760285 -515.349760285 Force two-norm initial, final = 0.549452 8.58451e-11 Force max component initial, final = 0.524996 6.25078e-11 Final line search alpha, max atom move = 1 6.25078e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61756 | 0.61756 | 0.61756 | 0.0 | 84.16 Neigh | 0.029833 | 0.029833 | 0.029833 | 0.0 | 4.07 Comm | 0.022023 | 0.022023 | 0.022023 | 0.0 | 3.00 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.08 Other | | 0.0636 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531154 -515.25165 -515.25165 356.04857 -318.64668 65.767198 1321.0252 -515.25165 0 531200 -515.25737 -515.25737 -29.184242 10.267335 -64.278462 -33.541598 -515.25737 0 531300 -515.25751 -515.25751 -3.5399558 -3.0241523 -3.5035507 -4.0921644 -515.25751 0 531387 -515.25751 -515.25751 -0.12679328 -0.119168 -0.099185711 -0.16202614 -515.25751 0 Loop time of 0.324368 on 1 procs for 233 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.251652185 -515.257508216 -515.257508216 Force two-norm initial, final = 1.13406 0.000213187 Force max component initial, final = 1.04453 0.0001281 Final line search alpha, max atom move = 1 0.0001281 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2489 | 0.2489 | 0.2489 | 0.0 | 76.73 Neigh | 0.039111 | 0.039111 | 0.039111 | 0.0 | 12.06 Comm | 0.010672 | 0.010672 | 0.010672 | 0.0 | 3.29 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.08 Other | | 0.02539 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25043 ave 25043 max 25043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25043 Ave neighs/atom = 215.888 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531387 -515.16823 -515.16823 396.7606 -217.6659 110.04246 1297.9052 -515.16823 0 531400 -515.17264 -515.17264 -246.25971 -231.84552 -111.88837 -395.04524 -515.17264 0 531500 -515.17361 -515.17361 7.714246 3.8094924 5.0834929 14.249753 -515.17361 0 531600 -515.17362 -515.17362 2.3065118 2.6879952 1.0261319 3.2054085 -515.17362 0 531700 -515.17362 -515.17362 -0.54744196 -0.93960704 -0.27798533 -0.4247335 -515.17362 0 531800 -515.17362 -515.17362 -0.02609261 0.13512992 -0.062045465 -0.15136228 -515.17362 0 531900 -515.17362 -515.17362 -0.0012619635 -0.0013725981 -0.0020131715 -0.00040012075 -515.17362 0 531915 -515.17362 -515.17362 -7.105639e-05 0.00050597316 -0.0091180616 0.0083989193 -515.17362 0 Loop time of 0.725573 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.168233192 -515.173616077 -515.173616077 Force two-norm initial, final = 1.0984 1.00649e-05 Force max component initial, final = 1.02657 7.21385e-06 Final line search alpha, max atom move = 1 7.21385e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59269 | 0.59269 | 0.59269 | 0.0 | 81.69 Neigh | 0.047859 | 0.047859 | 0.047859 | 0.0 | 6.60 Comm | 0.022702 | 0.022702 | 0.022702 | 0.0 | 3.13 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.03 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.09 Other | | 0.06148 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531915 -515.09714 -515.09714 347.21461 -293.26124 146.63435 1188.2707 -515.09714 0 532000 -515.10145 -515.10145 -4.3299639 -7.1360833 -5.0626206 -0.79118771 -515.10145 0 532100 -515.10147 -515.10147 -1.5397452 6.0740759 -4.6840124 -6.009299 -515.10147 0 532200 -515.10147 -515.10147 -0.04908008 0.32889718 -0.21544558 -0.26069183 -515.10147 0 532247 -515.10147 -515.10147 -0.046103222 -0.0047781093 -0.068115577 -0.065415979 -515.10147 0 Loop time of 0.460496 on 1 procs for 332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.097140587 -515.101466088 -515.101466088 Force two-norm initial, final = 1.02012 0.000165151 Force max component initial, final = 0.940179 5.39063e-05 Final line search alpha, max atom move = 1 5.39063e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36791 | 0.36791 | 0.36791 | 0.0 | 79.89 Neigh | 0.039503 | 0.039503 | 0.039503 | 0.0 | 8.58 Comm | 0.014996 | 0.014996 | 0.014996 | 0.0 | 3.26 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.08 Other | | 0.03765 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532247 -515.03915 -515.03915 318.4714 -217.33263 121.46589 1051.2809 -515.03915 0 532300 -515.04219 -515.04219 -30.989542 -16.16036 -13.650363 -63.157904 -515.04219 0 532400 -515.04234 -515.04234 12.792943 21.921531 3.5113752 12.945924 -515.04234 0 532500 -515.04234 -515.04234 0.30557248 1.1814397 4.3126799 -4.5774022 -515.04234 0 532600 -515.04234 -515.04234 -0.00049156407 -0.16646455 0.31818698 -0.15319712 -515.04234 0 532700 -515.04234 -515.04234 -0.028800809 -0.012174579 -0.051592684 -0.022635162 -515.04234 0 532709 -515.04234 -515.04234 -0.032703659 -0.091924294 -0.0025887469 -0.0035979371 -515.04234 0 Loop time of 0.669643 on 1 procs for 462 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.039149679 -515.042341678 -515.042341678 Force two-norm initial, final = 0.891453 7.86589e-05 Force max component initial, final = 0.832047 7.27836e-05 Final line search alpha, max atom move = 1 7.27836e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53119 | 0.53119 | 0.53119 | 0.0 | 79.32 Neigh | 0.061333 | 0.061333 | 0.061333 | 0.0 | 9.16 Comm | 0.021256 | 0.021256 | 0.021256 | 0.0 | 3.17 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.08 Other | | 0.05522 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532709 -514.99504 -514.99504 245.50304 -173.03756 34.272402 875.27428 -514.99504 0 532800 -514.99704 -514.99704 -10.341741 -22.122366 -2.9617907 -5.9410644 -514.99704 0 532900 -514.99705 -514.99705 -3.4938168 -5.9115462 -0.3256841 -4.2442201 -514.99705 0 533000 -514.99705 -514.99705 -1.2715082 -2.0666575 0.34970189 -2.097569 -514.99705 0 533100 -514.99705 -514.99705 0.10894485 -0.40166054 0.88077874 -0.15228363 -514.99705 0 533200 -514.99705 -514.99705 -0.11495709 -0.11234126 -0.035570947 -0.19695905 -514.99705 0 533300 -514.99705 -514.99705 -0.033298414 -0.03735852 -0.05993463 -0.0026020924 -514.99705 0 533400 -514.99705 -514.99705 -0.035212791 -0.04475888 -0.029610269 -0.031269225 -514.99705 0 533500 -514.99705 -514.99705 -0.00019174313 -0.00018376855 -0.00015626231 -0.00023519854 -514.99705 0 533600 -514.99705 -514.99705 3.7884114e-06 -6.0339846e-07 8.1201837e-06 3.848449e-06 -514.99705 0 533639 -514.99705 -514.99705 3.9805388e-08 -6.3193521e-08 9.0531294e-08 9.207839e-08 -514.99705 0 Loop time of 1.24638 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.995040781 -514.997053827 -514.997053827 Force two-norm initial, final = 0.733464 1.17885e-10 Force max component initial, final = 0.692942 7.28927e-11 Final line search alpha, max atom move = 1 7.28927e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0632 | 1.0632 | 1.0632 | 0.0 | 85.31 Neigh | 0.034564 | 0.034564 | 0.034564 | 0.0 | 2.77 Comm | 0.036637 | 0.036637 | 0.036637 | 0.0 | 2.94 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.08 Other | | 0.1107 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533639 -514.96472 -514.96472 209.23146 -86.51219 53.282988 660.92359 -514.96472 0 533700 -514.96578 -514.96578 -4.776923 -35.484081 -36.363136 57.516448 -514.96578 0 533800 -514.9658 -514.9658 -1.9208212 0.66900329 -2.2061122 -4.2253547 -514.9658 0 533900 -514.9658 -514.9658 -2.776137 -3.4609553 -1.4886758 -3.37878 -514.9658 0 534000 -514.9658 -514.9658 1.3674145 2.1220747 4.4325963 -2.4524276 -514.9658 0 534100 -514.9658 -514.9658 0.017920688 -0.10160376 -0.036564812 0.19193064 -514.9658 0 534177 -514.9658 -514.9658 -0.005319377 -0.0095815995 -0.008812736 0.0024362044 -514.9658 0 Loop time of 0.696663 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.964718265 -514.965799312 -514.965799312 Force two-norm initial, final = 0.548157 1.05336e-05 Force max component initial, final = 0.523356 7.58879e-06 Final line search alpha, max atom move = 1 7.58879e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58546 | 0.58546 | 0.58546 | 0.0 | 84.04 Neigh | 0.028173 | 0.028173 | 0.028173 | 0.0 | 4.04 Comm | 0.020836 | 0.020836 | 0.020836 | 0.0 | 2.99 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.08 Other | | 0.06152 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534177 -514.94768 -514.94768 98.091763 -46.464743 11.475641 329.26439 -514.94768 0 534200 -514.94799 -514.94799 20.767023 33.489351 81.76581 -52.954091 -514.94799 0 534300 -514.94803 -514.94803 -3.9462454 -5.4484375 -10.944778 4.554479 -514.94803 0 534400 -514.94803 -514.94803 -0.7528468 -0.70696437 -2.2236138 0.67203777 -514.94803 0 534500 -514.94803 -514.94803 -0.20051 -0.051696763 -0.17093912 -0.37889411 -514.94803 0 534600 -514.94803 -514.94803 0.12253986 -0.022104769 0.15682294 0.23290141 -514.94803 0 534604 -514.94803 -514.94803 0.024459468 0.033565984 0.016756199 0.02305622 -514.94803 0 Loop time of 0.576676 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.94768238 -514.948029491 -514.948029491 Force two-norm initial, final = 0.27632 6.54529e-05 Force max component initial, final = 0.260772 2.65861e-05 Final line search alpha, max atom move = 1 2.65861e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4827 | 0.4827 | 0.4827 | 0.0 | 83.70 Neigh | 0.024896 | 0.024896 | 0.024896 | 0.0 | 4.32 Comm | 0.017616 | 0.017616 | 0.017616 | 0.0 | 3.05 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.08 Other | | 0.05086 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534604 -514.94301 -514.94301 23.531403 4.1043203 -8.8380133 75.327901 -514.94301 0 534700 -514.94304 -514.94304 0.98505351 1.6741495 1.3237378 -0.042726852 -514.94304 0 534800 -514.94304 -514.94304 -0.33947746 -0.18159191 -1.0542496 0.21740913 -514.94304 0 534900 -514.94304 -514.94304 -0.00041576553 0.14758603 -0.060721459 -0.088111865 -514.94304 0 535000 -514.94304 -514.94304 -0.0012624752 -0.0020076044 -0.0029177394 0.0011379182 -514.94304 0 535100 -514.94304 -514.94304 -3.6329629e-05 5.5786116e-05 -0.00022062434 5.5849333e-05 -514.94304 0 535200 -514.94304 -514.94304 -1.0407677e-07 -1.1778624e-06 -4.73416e-07 1.3390481e-06 -514.94304 0 535300 -514.94304 -514.94304 3.2045175e-08 1.5195996e-07 1.6044963e-07 -2.1627407e-07 -514.94304 0 535317 -514.94304 -514.94304 1.2995303e-08 9.1218337e-09 1.6552513e-08 1.3311562e-08 -514.94304 0 Loop time of 1.02996 on 1 procs for 713 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.943012284 -514.943041525 -514.943041525 Force two-norm initial, final = 0.0656477 2.00127e-11 Force max component initial, final = 0.0596627 1.31106e-11 Final line search alpha, max atom move = 1 1.31106e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90118 | 0.90118 | 0.90118 | 0.0 | 87.50 Neigh | 0.018878 | 0.018878 | 0.018878 | 0.0 | 1.83 Comm | 0.035874 | 0.035874 | 0.035874 | 0.0 | 3.48 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.07 Other | | 0.0731 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535317 -514.95059 -514.95059 -20.991017 89.944012 -28.025512 -124.89155 -514.95059 0 535400 -514.95065 -514.95065 -1.914441 -3.3291992 -2.5177006 0.10357686 -514.95065 0 535500 -514.95065 -514.95065 0.73488599 0.68321071 0.54108445 0.98036281 -514.95065 0 535600 -514.95065 -514.95065 0.32056208 0.067640636 0.53545532 0.35859028 -514.95065 0 535700 -514.95065 -514.95065 -0.0017892383 -0.034655025 0.051837948 -0.022550637 -514.95065 0 535800 -514.95065 -514.95065 1.5050101e-05 -0.00035526958 -0.00039684028 0.00079726017 -514.95065 0 535900 -514.95065 -514.95065 1.1016984e-06 1.6448762e-06 6.0052601e-07 1.059693e-06 -514.95065 0 536000 -514.95065 -514.95065 5.7661477e-08 9.4552063e-08 4.3054256e-08 3.5378111e-08 -514.95065 0 536052 -514.95065 -514.95065 -2.2978508e-09 1.3857151e-09 -3.1797691e-09 -5.0994983e-09 -514.95065 0 Loop time of 1.37062 on 1 procs for 735 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.95059497 -514.950653395 -514.950653395 Force two-norm initial, final = 0.128672 6.15986e-12 Force max component initial, final = 0.0989213 4.03917e-12 Final line search alpha, max atom move = 1 4.03917e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2155 | 1.2155 | 1.2155 | 0.0 | 88.68 Neigh | 0.0045009 | 0.0045009 | 0.0045009 | 0.0 | 0.33 Comm | 0.051642 | 0.051642 | 0.051642 | 0.0 | 3.77 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.05 Other | | 0.09808 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536052 -514.97026 -514.97026 -72.311561 165.6208 -52.628079 -329.9274 -514.97026 0 536100 -514.9706 -514.9706 10.300588 27.382322 32.851338 -29.331897 -514.9706 0 536200 -514.97062 -514.97062 -0.35037476 -0.26940837 -0.14755825 -0.63415767 -514.97062 0 536300 -514.97062 -514.97062 -0.52707765 0.65266327 -1.5030081 -0.73088816 -514.97062 0 536400 -514.97062 -514.97062 -0.223443 -0.22982172 -0.4438668 0.0033595142 -514.97062 0 536500 -514.97062 -514.97062 -0.00074354977 0.0034092844 0.0035899861 -0.0092299199 -514.97062 0 536600 -514.97062 -514.97062 -8.6116965e-06 4.2798513e-05 -9.9549015e-05 3.0915413e-05 -514.97062 0 536700 -514.97062 -514.97062 -6.8370734e-08 -1.3356086e-07 1.7086229e-08 -8.8637574e-08 -514.97062 0 536800 -514.97062 -514.97062 -2.5178719e-08 2.7951837e-08 -7.1783666e-08 -3.1704327e-08 -514.97062 0 536854 -514.97062 -514.97062 -3.8219843e-09 -4.3843434e-09 6.7961101e-09 -1.387772e-08 -514.97062 0 Loop time of 1.53876 on 1 procs for 802 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.970264232 -514.970617962 -514.970617962 Force two-norm initial, final = 0.30749 1.46196e-11 Force max component initial, final = 0.261317 1.09921e-11 Final line search alpha, max atom move = 1 1.09921e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3899 | 1.3899 | 1.3899 | 0.0 | 90.32 Neigh | 0.018273 | 0.018273 | 0.018273 | 0.0 | 1.19 Comm | 0.029111 | 0.029111 | 0.029111 | 0.0 | 1.89 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.06 Other | | 0.1003 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536854 -515.00162 -515.00162 -93.104284 258.41224 -45.730737 -491.99435 -515.00162 0 536900 -515.00245 -515.00245 -8.1592068 -6.2202906 0.94992765 -19.207257 -515.00245 0 537000 -515.00247 -515.00247 4.1852315 2.5685992 6.1341343 3.8529609 -515.00247 0 537100 -515.00247 -515.00247 0.44768694 0.6879513 0.033139154 0.62197038 -515.00247 0 537200 -515.00247 -515.00247 -0.059035721 -0.098100441 -0.061826004 -0.017180718 -515.00247 0 537300 -515.00247 -515.00247 0.00047523663 8.6469263e-05 0.0010293094 0.00030993122 -515.00247 0 537400 -515.00247 -515.00247 3.93128e-10 -4.919106e-09 2.4802708e-09 3.6182193e-09 -515.00247 0 537443 -515.00247 -515.00247 4.2267553e-08 6.574665e-08 8.0326949e-09 5.3023316e-08 -515.00247 0 Loop time of 0.971501 on 1 procs for 589 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.001623692 -515.002468292 -515.002468292 Force two-norm initial, final = 0.461388 6.73682e-11 Force max component initial, final = 0.389657 5.20613e-11 Final line search alpha, max atom move = 1 5.20613e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81309 | 0.81309 | 0.81309 | 0.0 | 83.69 Neigh | 0.038313 | 0.038313 | 0.038313 | 0.0 | 3.94 Comm | 0.035489 | 0.035489 | 0.035489 | 0.0 | 3.65 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.07 Other | | 0.08384 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537443 -515.04396 -515.04396 -145.05456 262.75783 -14.451468 -683.47005 -515.04396 0 537500 -515.04555 -515.04555 3.2334143 15.158023 -2.128727 -3.3290536 -515.04555 0 537600 -515.04557 -515.04557 1.0795904 -2.0066989 1.6078843 3.6375857 -515.04557 0 537700 -515.04557 -515.04557 -0.85578014 -1.473084 -0.5427952 -0.5514612 -515.04557 0 537800 -515.04557 -515.04557 -2.0227146 -1.1098117 -3.3525072 -1.6058249 -515.04557 0 537900 -515.04557 -515.04557 0.097161243 0.14504547 0.046162177 0.10027608 -515.04557 0 537946 -515.04557 -515.04557 0.0017617445 0.0028765101 0.0030361743 -0.00062745091 -515.04557 0 Loop time of 0.635014 on 1 procs for 503 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.043962504 -515.045566739 -515.045566739 Force two-norm initial, final = 0.607875 4.65081e-06 Force max component initial, final = 0.54126 2.4042e-06 Final line search alpha, max atom move = 1 2.4042e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5393 | 0.5393 | 0.5393 | 0.0 | 84.93 Neigh | 0.021389 | 0.021389 | 0.021389 | 0.0 | 3.37 Comm | 0.018631 | 0.018631 | 0.018631 | 0.0 | 2.93 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.08 Other | | 0.05506 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25069 ave 25069 max 25069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25069 Ave neighs/atom = 216.112 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537946 -515.09842 -515.09842 -272.29746 198.26404 -88.940472 -926.21593 -515.09842 0 538000 -515.10118 -515.10118 8.5976317 -29.797814 3.5615057 52.029203 -515.10118 0 538100 -515.10123 -515.10123 -4.1898612 -5.9187965 -2.3539362 -4.2968508 -515.10123 0 538200 -515.10124 -515.10124 2.0498253 1.4265923 2.6603543 2.0625292 -515.10124 0 538300 -515.10124 -515.10124 -0.041924491 -0.068194501 -0.012337927 -0.045241045 -515.10124 0 538325 -515.10124 -515.10124 0.053604442 0.062117571 0.077756193 0.020939561 -515.10124 0 Loop time of 0.495575 on 1 procs for 379 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.098418681 -515.101236089 -515.101236089 Force two-norm initial, final = 0.788353 0.00015922 Force max component initial, final = 0.733407 6.15585e-05 Final line search alpha, max atom move = 1 6.15585e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41008 | 0.41008 | 0.41008 | 0.0 | 82.75 Neigh | 0.028649 | 0.028649 | 0.028649 | 0.0 | 5.78 Comm | 0.014875 | 0.014875 | 0.014875 | 0.0 | 3.00 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.08 Other | | 0.04146 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25061 ave 25061 max 25061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25061 Ave neighs/atom = 216.043 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538325 -515.16636 -515.16636 -336.16734 244.88466 -126.81878 -1126.5679 -515.16636 0 538400 -515.17043 -515.17043 63.621831 22.114811 68.276559 100.47412 -515.17043 0 538500 -515.17052 -515.17052 -5.5637012 -11.69695 -2.4614304 -2.532723 -515.17052 0 538600 -515.17052 -515.17052 -3.6042453 -5.6859615 1.912632 -7.0394065 -515.17052 0 538700 -515.17052 -515.17052 0.7910331 2.2162443 -0.58346298 0.74031796 -515.17052 0 538800 -515.17052 -515.17052 -0.26702804 -0.14912858 -0.52766289 -0.12429264 -515.17052 0 538900 -515.17052 -515.17052 -0.000535887 0.0016766626 0.00068700082 -0.0039713245 -515.17052 0 539000 -515.17052 -515.17052 -8.510324e-05 -7.9393106e-05 -1.6459389e-05 -0.00015945723 -515.17052 0 539100 -515.17052 -515.17052 5.4981308e-08 1.3391757e-06 -1.8144817e-06 6.4024999e-07 -515.17052 0 539200 -515.17052 -515.17052 2.7383433e-08 3.3935568e-08 -1.5314245e-08 6.3528976e-08 -515.17052 0 539283 -515.17052 -515.17052 -2.8655995e-09 -9.0564802e-09 -7.3976668e-09 7.8573484e-09 -515.17052 0 Loop time of 1.32402 on 1 procs for 958 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.166357926 -515.17052419 -515.17052419 Force two-norm initial, final = 0.958035 1.13534e-11 Force max component initial, final = 0.891846 7.16642e-12 Final line search alpha, max atom move = 1 7.16642e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0999 | 1.0999 | 1.0999 | 0.0 | 83.07 Neigh | 0.071226 | 0.071226 | 0.071226 | 0.0 | 5.38 Comm | 0.039321 | 0.039321 | 0.039321 | 0.0 | 2.97 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.08 Other | | 0.1123 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539283 -515.2486 -515.2486 -448.49972 114.92692 -123.87767 -1336.5484 -515.2486 0 539300 -515.25345 -515.25345 -37.74931 -59.565931 -70.876174 17.194174 -515.25345 0 539400 -515.25428 -515.25428 -67.648165 -29.957861 -86.334361 -86.652274 -515.25428 0 539500 -515.25429 -515.25429 -0.12737793 -0.025492341 -0.30965505 -0.046986409 -515.25429 0 539600 -515.25429 -515.25429 -0.033951017 -0.071409468 0.050152597 -0.080596182 -515.25429 0 539700 -515.25429 -515.25429 -1.3927749e-05 -0.00022367076 0.00016391302 1.797449e-05 -515.25429 0 539800 -515.25429 -515.25429 9.7373422e-08 6.2267724e-08 1.3072007e-07 9.9132475e-08 -515.25429 0 539900 -515.25429 -515.25429 -1.6278139e-08 -3.2187059e-08 -8.6597433e-09 -7.9876141e-09 -515.25429 0 539964 -515.25429 -515.25429 -3.6590559e-09 1.2403028e-09 -5.8971507e-09 -6.3203199e-09 -515.25429 0 Loop time of 0.948073 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.24860139 -515.254290469 -515.254290469 Force two-norm initial, final = 1.11089 7.04002e-12 Force max component initial, final = 1.05774 5.00217e-12 Final line search alpha, max atom move = 1 5.00217e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77606 | 0.77606 | 0.77606 | 0.0 | 81.86 Neigh | 0.063152 | 0.063152 | 0.063152 | 0.0 | 6.66 Comm | 0.028773 | 0.028773 | 0.028773 | 0.0 | 3.03 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.08 Other | | 0.07915 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539964 -515.34452 -515.34452 -450.98843 154.70678 -101.64718 -1406.0249 -515.34452 0 540000 -515.35049 -515.35049 -7.6739509 -69.780982 109.30599 -62.546864 -515.35049 0 540100 -515.35086 -515.35086 -5.1140843 -1.5436206 -7.3573289 -6.4413032 -515.35086 0 540200 -515.35087 -515.35087 2.2724762 -1.4483297 7.5385011 0.72725715 -515.35087 0 540300 -515.35087 -515.35087 -0.57086618 -0.62705971 -0.58040271 -0.50513611 -515.35087 0 540400 -515.35087 -515.35087 0.00054220002 -0.067112922 0.036584048 0.032155474 -515.35087 0 540500 -515.35087 -515.35087 0.0010589895 0.0017188358 0.00066005238 0.0007980802 -515.35087 0 540600 -515.35087 -515.35087 -5.2424014e-06 -5.4383509e-06 -5.034162e-06 -5.2546912e-06 -515.35087 0 540700 -515.35087 -515.35087 1.3938527e-06 2.2044406e-06 1.6381293e-06 3.3898815e-07 -515.35087 0 540800 -515.35087 -515.35087 -6.5365403e-09 -1.5797731e-08 -4.8979804e-09 1.0860908e-09 -515.35087 0 540900 -515.35087 -515.35087 -2.5009735e-09 5.9336805e-10 -2.7030188e-09 -5.3932698e-09 -515.35087 0 540926 -515.35087 -515.35087 -8.7281059e-10 2.0963565e-11 -3.0730007e-09 4.3360533e-10 -515.35087 0 Loop time of 1.2623 on 1 procs for 962 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.344518245 -515.350869943 -515.350869943 Force two-norm initial, final = 1.16972 3.46967e-12 Force max component initial, final = 1.11226 2.43006e-12 Final line search alpha, max atom move = 1 2.43006e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0661 | 1.0661 | 1.0661 | 0.0 | 84.46 Neigh | 0.049433 | 0.049433 | 0.049433 | 0.0 | 3.92 Comm | 0.036898 | 0.036898 | 0.036898 | 0.0 | 2.92 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.08 Other | | 0.1085 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540926 -515.4491 -515.4491 -434.28376 126.08181 -70.701831 -1358.2313 -515.4491 0 541000 -515.45525 -515.45525 -34.983112 -5.2984784 -26.146651 -73.504207 -515.45525 0 541100 -515.45529 -515.45529 0.77386833 2.009968 0.17310827 0.1385287 -515.45529 0 541200 -515.45529 -515.45529 0.37762174 0.25637953 0.48413217 0.39235352 -515.45529 0 541300 -515.45529 -515.45529 0.015355758 0.0065116562 0.02526463 0.014290989 -515.45529 0 541400 -515.45529 -515.45529 1.3908797e-06 1.5871024e-05 -1.1921169e-05 2.2278438e-07 -515.45529 0 541461 -515.45529 -515.45529 -5.6745941e-09 -9.4273848e-09 1.6522804e-08 -2.4119202e-08 -515.45529 0 Loop time of 0.741551 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.449102229 -515.455289988 -515.455289988 Force two-norm initial, final = 1.13051 2.75646e-10 Force max component initial, final = 1.07403 7.00675e-11 Final line search alpha, max atom move = 1 7.00675e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61807 | 0.61807 | 0.61807 | 0.0 | 83.35 Neigh | 0.037216 | 0.037216 | 0.037216 | 0.0 | 5.02 Comm | 0.022015 | 0.022015 | 0.022015 | 0.0 | 2.97 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.08 Other | | 0.06351 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541461 -515.55453 -515.55453 -309.33534 258.84771 -1.7922261 -1185.0615 -515.55453 0 541500 -515.55926 -515.55926 25.453757 46.667464 43.237185 -13.543378 -515.55926 0 541600 -515.55955 -515.55955 0.30739738 7.610632 3.7064894 -10.394929 -515.55955 0 541700 -515.55955 -515.55955 0.0043747515 -0.38356694 1.4980168 -1.1013256 -515.55955 0 541800 -515.55955 -515.55955 -0.26937989 0.42824604 -1.0992451 -0.13714059 -515.55955 0 541900 -515.55955 -515.55955 -0.17088559 -0.14836101 -0.23201747 -0.13227828 -515.55955 0 542000 -515.55955 -515.55955 0.0008512258 0.00072705289 0.0013703547 0.00045626985 -515.55955 0 542033 -515.55955 -515.55955 0.00037970795 0.00025978349 0.00057922987 0.0003001105 -515.55955 0 Loop time of 0.79003 on 1 procs for 572 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.554530439 -515.559550456 -515.559550456 Force two-norm initial, final = 1.00672 6.04945e-07 Force max component initial, final = 0.936747 4.57746e-07 Final line search alpha, max atom move = 1 4.57746e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63584 | 0.63584 | 0.63584 | 0.0 | 80.48 Neigh | 0.064976 | 0.064976 | 0.064976 | 0.0 | 8.22 Comm | 0.024176 | 0.024176 | 0.024176 | 0.0 | 3.06 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.07 Other | | 0.06432 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542033 -515.64944 -515.64944 -276.66354 191.89898 9.0824236 -1030.972 -515.64944 0 542100 -515.65304 -515.65304 10.681322 14.607321 9.039452 8.3971921 -515.65304 0 542200 -515.65308 -515.65308 -0.054366281 1.2327892 -3.6048072 2.2089191 -515.65308 0 542300 -515.65308 -515.65308 0.44390855 1.2657415 -2.9167548 2.9827389 -515.65308 0 542400 -515.65308 -515.65308 -0.3324113 -0.47860321 0.60691627 -1.1255469 -515.65308 0 542500 -515.65308 -515.65308 -0.0018580978 -0.0020683197 -0.0021218362 -0.0013841374 -515.65308 0 542600 -515.65308 -515.65308 -8.1302942e-06 -1.178756e-05 -1.0489054e-05 -2.1142693e-06 -515.65308 0 542700 -515.65308 -515.65308 1.0972188e-07 2.1346523e-07 -4.8912472e-08 1.6461287e-07 -515.65308 0 542800 -515.65308 -515.65308 1.5651563e-10 1.9904678e-09 -2.5747562e-09 1.0538353e-09 -515.65308 0 542814 -515.65308 -515.65308 -5.3347373e-09 -1.2856721e-08 -4.39829e-11 -3.1035083e-09 -515.65308 0 Loop time of 1.07893 on 1 procs for 781 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.649439704 -515.653084392 -515.653084392 Force two-norm initial, final = 0.869382 1.06841e-11 Force max component initial, final = 0.814726 1.01562e-11 Final line search alpha, max atom move = 1 1.01562e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90547 | 0.90547 | 0.90547 | 0.0 | 83.92 Neigh | 0.047746 | 0.047746 | 0.047746 | 0.0 | 4.43 Comm | 0.031783 | 0.031783 | 0.031783 | 0.0 | 2.95 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.08 Other | | 0.09289 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542814 -515.72231 -515.72231 -257.88674 42.520041 -12.964794 -803.21546 -515.72231 0 542900 -515.72439 -515.72439 6.4559962 -4.2887946 -0.36567513 24.022458 -515.72439 0 543000 -515.7244 -515.7244 0.510947 -0.10521263 -0.023519499 1.6615731 -515.7244 0 543100 -515.7244 -515.7244 0.086975149 0.95919365 0.26109837 -0.95936657 -515.7244 0 543200 -515.7244 -515.7244 0.2685197 0.2607235 0.22204569 0.32278991 -515.7244 0 543300 -515.7244 -515.7244 0.15974215 0.17252689 0.2259158 0.080783753 -515.7244 0 543377 -515.7244 -515.7244 0.096049624 0.094013742 0.090531196 0.10360393 -515.7244 0 Loop time of 0.788936 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.722309544 -515.724397923 -515.724397923 Force two-norm initial, final = 0.665456 0.000160612 Force max component initial, final = 0.634604 8.18624e-05 Final line search alpha, max atom move = 1 8.18624e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65276 | 0.65276 | 0.65276 | 0.0 | 82.74 Neigh | 0.044899 | 0.044899 | 0.044899 | 0.0 | 5.69 Comm | 0.023523 | 0.023523 | 0.023523 | 0.0 | 2.98 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.09 Other | | 0.06697 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543377 -515.76466 -515.76466 -117.63315 16.792054 50.487105 -420.17862 -515.76466 0 543400 -515.7652 -515.7652 -141.79223 -232.45485 -97.535396 -95.386448 -515.7652 0 543500 -515.76527 -515.76527 0.093489138 2.5612986 1.1533712 -3.4342024 -515.76527 0 543600 -515.76527 -515.76527 -0.83765919 -1.4892298 -1.3016155 0.27786771 -515.76527 0 543700 -515.76527 -515.76527 1.3455858 5.5273785 0.71326235 -2.2038835 -515.76527 0 543800 -515.76527 -515.76527 0.0089684018 0.013696371 0.0077544768 0.005454358 -515.76527 0 543900 -515.76527 -515.76527 4.0922396e-05 -8.3121498e-05 0.00077504495 -0.00056915627 -515.76527 0 544000 -515.76527 -515.76527 3.1358713e-07 1.7813944e-06 -2.5112351e-06 1.6706021e-06 -515.76527 0 544063 -515.76527 -515.76527 -8.8724071e-09 -2.106422e-08 9.9283136e-09 -1.5481315e-08 -515.76527 0 Loop time of 0.912189 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.764663553 -515.765270758 -515.765270758 Force two-norm initial, final = 0.350656 2.34299e-11 Force max component initial, final = 0.331913 1.66372e-11 Final line search alpha, max atom move = 1 1.66372e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77971 | 0.77971 | 0.77971 | 0.0 | 85.48 Neigh | 0.026518 | 0.026518 | 0.026518 | 0.0 | 2.91 Comm | 0.026506 | 0.026506 | 0.026506 | 0.0 | 2.91 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.08 Other | | 0.07857 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544063 -515.77277 -515.77277 35.701813 -27.377582 133.95937 0.52364787 -515.77277 0 544100 -515.7728 -515.7728 4.1767505 1.1346579 -3.7695972 15.165191 -515.7728 0 544200 -515.77281 -515.77281 -0.13908117 -0.065971445 -0.25316463 -0.098107434 -515.77281 0 544300 -515.77281 -515.77281 -0.54914841 -0.34158707 -0.61600469 -0.68985347 -515.77281 0 544400 -515.77281 -515.77281 -0.15354741 -0.14628868 -0.17142483 -0.14292871 -515.77281 0 544500 -515.77281 -515.77281 0.058698065 0.039820935 0.22638592 -0.090112659 -515.77281 0 544600 -515.77281 -515.77281 0.014429958 0.043269124 0.019520572 -0.019499821 -515.77281 0 544700 -515.77281 -515.77281 0.080617305 0.14093576 -0.007327331 0.10824349 -515.77281 0 544733 -515.77281 -515.77281 -0.0078109603 -0.072124643 0.026043907 0.022647855 -515.77281 0 Loop time of 1.4803 on 1 procs for 670 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.772766884 -515.772807608 -515.772807608 Force two-norm initial, final = 0.111822 6.53519e-05 Force max component initial, final = 0.10581 5.69713e-05 Final line search alpha, max atom move = 1 5.69713e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2764 | 1.2764 | 1.2764 | 0.0 | 86.23 Neigh | 0.014409 | 0.014409 | 0.014409 | 0.0 | 0.97 Comm | 0.036417 | 0.036417 | 0.036417 | 0.0 | 2.46 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.05 Other | | 0.1522 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544733 -515.74743 -515.74743 154.60015 -105.87613 213.0952 356.58139 -515.74743 0 544800 -515.74796 -515.74796 2.9429481 1.3830005 1.9004074 5.5454364 -515.74796 0 544900 -515.74797 -515.74797 -2.5798278 -2.0912898 -2.9546599 -2.6935338 -515.74797 0 545000 -515.74797 -515.74797 1.8846606 1.734499 1.337009 2.5824739 -515.74797 0 545100 -515.74797 -515.74797 0.025260832 0.77232909 -0.29473056 -0.40181603 -515.74797 0 545200 -515.74797 -515.74797 -0.0025227674 -0.0042624081 0.00087710346 -0.0041829976 -515.74797 0 545300 -515.74797 -515.74797 -2.0349896e-05 2.752891e-06 -3.1355608e-05 -3.2446971e-05 -515.74797 0 545391 -515.74797 -515.74797 7.2039965e-08 -7.9205558e-08 -7.9541261e-08 3.7486671e-07 -515.74797 0 Loop time of 1.24426 on 1 procs for 658 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.747432751 -515.747969279 -515.747969279 Force two-norm initial, final = 0.355355 4.96113e-10 Force max component initial, final = 0.281656 2.96097e-10 Final line search alpha, max atom move = 1 2.96097e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0987 | 1.0987 | 1.0987 | 0.0 | 88.30 Neigh | 0.03406 | 0.03406 | 0.03406 | 0.0 | 2.74 Comm | 0.040148 | 0.040148 | 0.040148 | 0.0 | 3.23 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.06 Other | | 0.07046 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545391 -515.69519 -515.69519 128.12706 -357.52652 186.59351 555.31418 -515.69519 0 545400 -515.69632 -515.69632 -319.34762 -223.61618 -492.63963 -241.78705 -515.69632 0 545500 -515.69654 -515.69654 -6.0573852 -5.0079558 -0.62564351 -12.538556 -515.69654 0 545600 -515.69655 -515.69655 -0.25917641 -0.34554205 -0.33106991 -0.10091728 -515.69655 0 545700 -515.69655 -515.69655 -0.41153112 -0.47132645 -0.42489146 -0.33837545 -515.69655 0 545800 -515.69655 -515.69655 0.33665114 0.15224797 0.25905654 0.59864891 -515.69655 0 545900 -515.69655 -515.69655 -0.0018671353 -0.012585718 0.083781253 -0.07679694 -515.69655 0 545974 -515.69655 -515.69655 -0.014871674 -0.096606278 0.058410392 -0.0064191344 -515.69655 0 Loop time of 1.05686 on 1 procs for 583 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.695185447 -515.696545956 -515.696545956 Force two-norm initial, final = 0.569774 9.58256e-05 Force max component initial, final = 0.438675 7.63374e-05 Final line search alpha, max atom move = 1 7.63374e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9122 | 0.9122 | 0.9122 | 0.0 | 86.31 Neigh | 0.034865 | 0.034865 | 0.034865 | 0.0 | 3.30 Comm | 0.021679 | 0.021679 | 0.021679 | 0.0 | 2.05 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.06 Other | | 0.08736 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545974 -515.62541 -515.62541 105.22636 -552.44672 142.87628 725.24951 -515.62541 0 546000 -515.62746 -515.62746 -13.910707 11.128188 -15.979838 -36.880471 -515.62746 0 546100 -515.62761 -515.62761 4.4610978 4.8736035 6.6276781 1.8820118 -515.62761 0 546200 -515.62761 -515.62761 0.84237464 1.2079889 -0.13327122 1.4524062 -515.62761 0 546300 -515.62761 -515.62761 -0.39127815 -0.36560945 -0.72156349 -0.08666151 -515.62761 0 546400 -515.62761 -515.62761 -3.5751148e-05 -0.0085071795 -0.0015689816 0.0099689076 -515.62761 0 546429 -515.62761 -515.62761 0.0014790299 0.00099203284 0.0012775989 0.0021674579 -515.62761 0 Loop time of 0.563769 on 1 procs for 455 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.625413499 -515.627606624 -515.627606624 Force two-norm initial, final = 0.76201 3.13694e-06 Force max component initial, final = 0.572972 1.7121e-06 Final line search alpha, max atom move = 1 1.7121e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47474 | 0.47474 | 0.47474 | 0.0 | 84.21 Neigh | 0.025785 | 0.025785 | 0.025785 | 0.0 | 4.57 Comm | 0.016521 | 0.016521 | 0.016521 | 0.0 | 2.93 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.09 Other | | 0.04611 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546429 -515.54767 -515.54767 194.86821 -456.18262 167.02464 873.76261 -515.54767 0 546500 -515.55048 -515.55048 -1.057673 -5.6448136 -0.69075428 3.1625488 -515.55048 0 546600 -515.55052 -515.55052 1.3575682 0.36619982 5.2917503 -1.5852455 -515.55052 0 546700 -515.55052 -515.55052 -0.92651408 -1.0313861 0.62511643 -2.3732726 -515.55052 0 546800 -515.55052 -515.55052 -0.30903236 -0.5953314 -0.17706617 -0.15469951 -515.55052 0 546900 -515.55052 -515.55052 0.016144061 -0.093712406 -0.091380154 0.23352474 -515.55052 0 547000 -515.55052 -515.55052 0.12213341 0.16738943 0.070369195 0.12864161 -515.55052 0 547089 -515.55052 -515.55052 -0.0056177756 0.0077523883 -0.040206229 0.015600514 -515.55052 0 Loop time of 1.27451 on 1 procs for 660 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.547673145 -515.550516349 -515.550516349 Force two-norm initial, final = 0.829103 3.64716e-05 Force max component initial, final = 0.690373 3.17699e-05 Final line search alpha, max atom move = 1 3.17699e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1146 | 1.1146 | 1.1146 | 0.0 | 87.45 Neigh | 0.027441 | 0.027441 | 0.027441 | 0.0 | 2.15 Comm | 0.039822 | 0.039822 | 0.039822 | 0.0 | 3.12 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.05 Other | | 0.09179 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547089 -515.47053 -515.47053 270.79881 -327.36063 200.7135 939.04357 -515.47053 0 547100 -515.47305 -515.47305 -13.922921 -7.5799803 -39.720416 5.5316327 -515.47305 0 547200 -515.47355 -515.47355 0.18409649 0.18029828 2.5347529 -2.1627617 -515.47355 0 547300 -515.47355 -515.47355 0.22340103 -2.8761312 -0.50318697 4.0495213 -515.47355 0 547400 -515.47355 -515.47355 0.33338976 0.48147428 0.38014309 0.13855189 -515.47355 0 547500 -515.47355 -515.47355 0.00021180901 -0.0098345258 -0.043153209 0.053623162 -515.47355 0 547600 -515.47355 -515.47355 -6.8111283e-05 -0.0001676963 0.00013826956 -0.00017490711 -515.47355 0 547700 -515.47355 -515.47355 2.9324271e-07 9.3554614e-07 4.3365044e-07 -4.8946845e-07 -515.47355 0 547800 -515.47355 -515.47355 -3.2098307e-09 -2.5191003e-09 -2.5263429e-09 -4.5840489e-09 -515.47355 0 547851 -515.47355 -515.47355 3.6571004e-09 7.2214222e-09 4.3340139e-09 -5.8413493e-10 -515.47355 0 Loop time of 0.930286 on 1 procs for 762 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.470533081 -515.473552945 -515.473552945 Force two-norm initial, final = 0.842142 8.60185e-12 Force max component initial, final = 0.742073 5.70882e-12 Final line search alpha, max atom move = 1 5.70882e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79446 | 0.79446 | 0.79446 | 0.0 | 85.40 Neigh | 0.029858 | 0.029858 | 0.029858 | 0.0 | 3.21 Comm | 0.026704 | 0.026704 | 0.026704 | 0.0 | 2.87 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.09 Other | | 0.0783 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547851 -515.39956 -515.39956 224.15215 -394.9465 175.87533 891.52762 -515.39956 0 547900 -515.40203 -515.40203 47.447871 77.216776 17.965895 47.160944 -515.40203 0 548000 -515.40214 -515.40214 10.27314 -2.8696813 16.834804 16.854297 -515.40214 0 548100 -515.40215 -515.40215 1.2992102 -0.22410607 1.305442 2.8162947 -515.40215 0 548200 -515.40215 -515.40215 -1.3009039 -0.87842484 -1.3895902 -1.6346967 -515.40215 0 548300 -515.40215 -515.40215 -0.11427756 -0.12676006 -0.13515128 -0.080921329 -515.40215 0 548400 -515.40215 -515.40215 -0.0031074608 -0.0042026562 0.0078607409 -0.012980467 -515.40215 0 548500 -515.40215 -515.40215 0.00032021112 0.00033026798 0.00033064039 0.00029972498 -515.40215 0 548600 -515.40215 -515.40215 -1.1269343e-05 -9.4472604e-06 -1.2764596e-05 -1.1596172e-05 -515.40215 0 548633 -515.40215 -515.40215 2.58479e-08 1.5536613e-07 1.0491225e-07 -1.8273468e-07 -515.40215 0 Loop time of 1.24227 on 1 procs for 782 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.399562616 -515.402146065 -515.402146065 Force two-norm initial, final = 0.817489 3.04444e-10 Force max component initial, final = 0.704672 1.44421e-10 Final line search alpha, max atom move = 1 1.44421e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0223 | 1.0223 | 1.0223 | 0.0 | 82.29 Neigh | 0.060716 | 0.060716 | 0.060716 | 0.0 | 4.89 Comm | 0.059159 | 0.059159 | 0.059159 | 0.0 | 4.76 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.07 Other | | 0.09905 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548633 -515.33754 -515.33754 198.55969 -321.56773 117.76782 799.479 -515.33754 0 548700 -515.33944 -515.33944 -10.54862 10.371189 -14.770358 -27.246692 -515.33944 0 548800 -515.33948 -515.33948 -2.1069237 1.5453271 2.3299862 -10.196084 -515.33948 0 548900 -515.33948 -515.33948 0.18046717 0.82433522 0.26950637 -0.55244008 -515.33948 0 549000 -515.33948 -515.33948 0.20275774 0.53454639 0.45017795 -0.37645111 -515.33948 0 549100 -515.33948 -515.33948 0.010883374 -0.037448243 0.019318581 0.050779784 -515.33948 0 549200 -515.33948 -515.33948 -0.0011172676 -0.0035871807 -0.00092719584 0.0011625738 -515.33948 0 549300 -515.33948 -515.33948 7.7187459e-06 0.00010008956 -0.00044325039 0.00036631707 -515.33948 0 549400 -515.33948 -515.33948 1.4030105e-06 3.6597265e-06 4.2864181e-06 -3.737113e-06 -515.33948 0 549500 -515.33948 -515.33948 7.9852603e-09 5.2566454e-09 8.6186439e-09 1.0080492e-08 -515.33948 0 549600 -515.33948 -515.33948 7.4635124e-10 6.4104426e-10 4.8589063e-10 1.1121188e-09 -515.33948 0 549636 -515.33948 -515.33948 2.1270368e-09 -5.4473668e-09 7.9840409e-09 3.8444364e-09 -515.33948 0 Loop time of 1.49598 on 1 procs for 1003 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.337537677 -515.339480819 -515.339480819 Force two-norm initial, final = 0.715994 8.48339e-12 Force max component initial, final = 0.632037 6.31267e-12 Final line search alpha, max atom move = 1 6.31267e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 83.02 Neigh | 0.061286 | 0.061286 | 0.061286 | 0.0 | 4.10 Comm | 0.040294 | 0.040294 | 0.040294 | 0.0 | 2.69 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.08 Other | | 0.151 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549636 -515.28767 -515.28767 203.98925 -188.9983 118.27291 682.69314 -515.28767 0 549700 -515.28895 -515.28895 -5.8060225 -2.3385693 -1.837743 -13.241755 -515.28895 0 549800 -515.28897 -515.28897 0.42882394 1.1865607 1.5350752 -1.435164 -515.28897 0 549900 -515.28897 -515.28897 0.34695509 0.34467271 -0.2163091 0.91250165 -515.28897 0 550000 -515.28897 -515.28897 0.23797469 0.27548918 1.3459798 -0.90754495 -515.28897 0 550100 -515.28897 -515.28897 -0.0061977226 -0.0035586222 -0.0071552043 -0.0078793412 -515.28897 0 550162 -515.28897 -515.28897 -0.00087411997 0.00060464864 -0.0012040704 -0.0020229381 -515.28897 0 Loop time of 0.732995 on 1 procs for 526 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.287667505 -515.288969026 -515.288969026 Force two-norm initial, final = 0.589724 1.97683e-06 Force max component initial, final = 0.539804 1.59945e-06 Final line search alpha, max atom move = 1 1.59945e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61393 | 0.61393 | 0.61393 | 0.0 | 83.76 Neigh | 0.032704 | 0.032704 | 0.032704 | 0.0 | 4.46 Comm | 0.021623 | 0.021623 | 0.021623 | 0.0 | 2.95 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.09 Other | | 0.064 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550162 -515.252 -515.252 205.09656 -52.534623 124.70635 543.11794 -515.252 0 550200 -515.25268 -515.25268 -4.8426337 47.394719 -15.825709 -46.096912 -515.25268 0 550300 -515.25272 -515.25272 1.4473828 1.3208805 3.6472212 -0.62595348 -515.25272 0 550400 -515.25273 -515.25273 -0.046413306 0.38699325 -0.43158631 -0.094646857 -515.25273 0 550500 -515.25273 -515.25273 -0.094407037 -0.1459914 -0.099214298 -0.038015413 -515.25273 0 550571 -515.25273 -515.25273 0.00083932124 -4.1524157e-05 0.00017592164 0.0023835662 -515.25273 0 Loop time of 0.572576 on 1 procs for 409 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.252001345 -515.252725298 -515.252725298 Force two-norm initial, final = 0.456861 4.23603e-06 Force max component initial, final = 0.429515 1.88498e-06 Final line search alpha, max atom move = 1 1.88498e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48082 | 0.48082 | 0.48082 | 0.0 | 83.98 Neigh | 0.03004 | 0.03004 | 0.03004 | 0.0 | 5.25 Comm | 0.016245 | 0.016245 | 0.016245 | 0.0 | 2.84 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.08 Other | | 0.0449 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550571 -515.23164 -515.23164 202.99559 84.74954 131.20609 393.03116 -515.23164 0 550600 -515.2319 -515.2319 10.986317 27.21348 6.3159839 -0.57051233 -515.2319 0 550700 -515.23194 -515.23194 1.1528656 1.2391915 1.4340788 0.78532643 -515.23194 0 550800 -515.23194 -515.23194 0.059138382 0.12249724 0.015805183 0.039112726 -515.23194 0 550900 -515.23194 -515.23194 0.0066147456 -0.080226019 0.041505308 0.058564948 -515.23194 0 551000 -515.23194 -515.23194 0.0003754068 -0.0010677728 0.00066967011 0.0015243231 -515.23194 0 551100 -515.23194 -515.23194 0.00010498676 0.00012676837 4.0280387e-05 0.00014791152 -515.23194 0 551200 -515.23194 -515.23194 1.3040096e-07 -1.6588834e-06 3.0957876e-06 -1.0457013e-06 -515.23194 0 551223 -515.23194 -515.23194 -3.443966e-06 -5.2240629e-06 -2.3002123e-06 -2.8076229e-06 -515.23194 0 Loop time of 0.91587 on 1 procs for 652 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.231638069 -515.231937397 -515.231937397 Force two-norm initial, final = 0.340804 5.03787e-09 Force max component initial, final = 0.310871 4.13255e-09 Final line search alpha, max atom move = 1 4.13255e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79275 | 0.79275 | 0.79275 | 0.0 | 86.56 Neigh | 0.021657 | 0.021657 | 0.021657 | 0.0 | 2.36 Comm | 0.025107 | 0.025107 | 0.025107 | 0.0 | 2.74 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.08 Other | | 0.07538 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551223 -515.22632 -515.22632 128.74845 122.31269 45.086155 218.8465 -515.22632 0 551300 -515.22638 -515.22638 -5.5720545 -1.8006386 -8.746711 -6.1688139 -515.22638 0 551400 -515.22638 -515.22638 0.017020221 0.0090343837 0.012902636 0.029123645 -515.22638 0 551500 -515.22638 -515.22638 -0.0046814007 -0.011905388 0.0068085768 -0.0089473913 -515.22638 0 551600 -515.22638 -515.22638 1.0638929e-07 3.380573e-07 1.6305993e-07 -1.8194937e-07 -515.22638 0 551700 -515.22638 -515.22638 5.4071649e-09 5.2200302e-08 -8.6208213e-08 5.0229406e-08 -515.22638 0 551800 -515.22638 -515.22638 3.7294514e-09 8.8547876e-09 2.3402946e-09 -6.7281617e-12 -515.22638 0 551803 -515.22638 -515.22638 -2.6738842e-09 -1.5172297e-08 3.3182562e-09 3.8323886e-09 -515.22638 0 Loop time of 0.76183 on 1 procs for 580 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.226323812 -515.226384054 -515.226384054 Force two-norm initial, final = 0.202678 1.29951e-11 Force max component initial, final = 0.173123 1.2003e-11 Final line search alpha, max atom move = 1 1.2003e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.654 | 0.654 | 0.654 | 0.0 | 85.85 Neigh | 0.019516 | 0.019516 | 0.019516 | 0.0 | 2.56 Comm | 0.021503 | 0.021503 | 0.021503 | 0.0 | 2.82 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.09 Other | | 0.06599 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551803 -515.23593 -515.23593 67.090256 170.4836 -26.052031 56.839198 -515.23593 0 551900 -515.23601 -515.23601 -0.91702748 -1.1555112 -0.35453358 -1.2410377 -515.23601 0 552000 -515.23601 -515.23601 -0.010339869 0.12018608 -0.073973614 -0.077232067 -515.23601 0 552100 -515.23601 -515.23601 0.0043969007 0.00039841019 -0.022189586 0.034981878 -515.23601 0 552200 -515.23601 -515.23601 0.00024070317 0.0018543299 -0.0016383885 0.00050616808 -515.23601 0 552300 -515.23601 -515.23601 5.1813745e-08 -8.7227786e-08 3.8347589e-08 2.0432143e-07 -515.23601 0 552382 -515.23601 -515.23601 -7.2674371e-11 -1.1570277e-09 -2.6809272e-09 3.6199318e-09 -515.23601 0 Loop time of 0.736992 on 1 procs for 579 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.235931881 -515.236014118 -515.236014118 Force two-norm initial, final = 0.152018 5.42744e-12 Force max component initial, final = 0.134876 2.86391e-12 Final line search alpha, max atom move = 1 2.86391e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64756 | 0.64756 | 0.64756 | 0.0 | 87.87 Neigh | 0.0024254 | 0.0024254 | 0.0024254 | 0.0 | 0.33 Comm | 0.020828 | 0.020828 | 0.020828 | 0.0 | 2.83 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.09 Other | | 0.06539 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552382 -515.25933 -515.25933 13.014086 228.12053 -51.579066 -137.49921 -515.25933 0 552400 -515.25969 -515.25969 -44.17991 -32.262769 -75.240187 -25.036773 -515.25969 0 552500 -515.2597 -515.2597 0.384772 3.4816364 -0.99315693 -1.3341634 -515.2597 0 552600 -515.2597 -515.2597 -0.25302574 -2.2701896 0.40461635 1.106496 -515.2597 0 552700 -515.2597 -515.2597 0.47221193 0.36202031 0.75964849 0.29496698 -515.2597 0 552800 -515.2597 -515.2597 -0.013870766 -0.2291162 0.073829943 0.11367396 -515.2597 0 552812 -515.2597 -515.2597 -0.039409474 -0.054048283 -0.036658956 -0.027521182 -515.2597 0 Loop time of 0.635581 on 1 procs for 430 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.25933166 -515.259701602 -515.259701602 Force two-norm initial, final = 0.235328 6.05961e-05 Force max component initial, final = 0.18048 4.27565e-05 Final line search alpha, max atom move = 1 4.27565e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54629 | 0.54629 | 0.54629 | 0.0 | 85.95 Neigh | 0.01333 | 0.01333 | 0.01333 | 0.0 | 2.10 Comm | 0.015661 | 0.015661 | 0.015661 | 0.0 | 2.46 Output | 0.012302 | 0.012302 | 0.012302 | 0.0 | 1.94 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.08 Other | | 0.04748 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552812 -515.29553 -515.29553 -97.817532 189.14651 -70.00664 -412.59247 -515.29553 0 552900 -515.29655 -515.29655 -0.64019487 25.97597 -5.3029991 -22.593555 -515.29655 0 553000 -515.29657 -515.29657 -5.0809378 -11.317858 1.6447696 -5.5697246 -515.29657 0 553100 -515.29658 -515.29658 0.96545853 0.51025023 0.88701638 1.499109 -515.29658 0 553200 -515.29658 -515.29658 0.061879669 0.19024291 0.0039491756 -0.0085530763 -515.29658 0 553300 -515.29658 -515.29658 -0.033700699 -0.10434164 -0.10878232 0.11202187 -515.29658 0 553400 -515.29658 -515.29658 -0.014319756 -0.0044696558 -0.017609862 -0.02087975 -515.29658 0 553440 -515.29658 -515.29658 0.0071823168 0.00946841 0.010045601 0.0020329392 -515.29658 0 Loop time of 0.998105 on 1 procs for 628 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.295528186 -515.296575437 -515.296575437 Force two-norm initial, final = 0.390913 1.35425e-05 Force max component initial, final = 0.326418 7.94661e-06 Final line search alpha, max atom move = 1 7.94661e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80794 | 0.80794 | 0.80794 | 0.0 | 80.95 Neigh | 0.046556 | 0.046556 | 0.046556 | 0.0 | 4.66 Comm | 0.038267 | 0.038267 | 0.038267 | 0.0 | 3.83 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.07 Other | | 0.1045 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553440 -515.34437 -515.34437 -167.04589 235.11207 -91.556894 -644.69286 -515.34437 0 553500 -515.34609 -515.34609 -26.98831 17.782101 -56.986058 -41.760973 -515.34609 0 553600 -515.34615 -515.34615 3.0620477 0.969019 5.400352 2.8167722 -515.34615 0 553700 -515.34615 -515.34615 1.836315 4.5000139 -0.14469448 1.1536255 -515.34615 0 553800 -515.34615 -515.34615 -0.098753881 -0.26178998 -0.16139576 0.1269241 -515.34615 0 553900 -515.34615 -515.34615 -0.008636666 -0.0026915004 0.00043638059 -0.023654878 -515.34615 0 554000 -515.34615 -515.34615 -0.0043697372 -0.011742981 -0.0095233244 0.008157094 -515.34615 0 554100 -515.34615 -515.34615 0.014686925 0.010579377 0.011442298 0.0220391 -515.34615 0 554200 -515.34615 -515.34615 -3.8405202e-05 -7.2936516e-05 9.1560387e-06 -5.1435129e-05 -515.34615 0 554300 -515.34615 -515.34615 -5.0148532e-08 -5.0850513e-06 4.3842429e-06 5.5036279e-07 -515.34615 0 554400 -515.34615 -515.34615 -4.0183848e-09 -1.7252742e-09 -9.2436171e-09 -1.0862629e-09 -515.34615 0 554483 -515.34615 -515.34615 1.2651832e-08 2.0203695e-08 5.6177354e-09 1.2134065e-08 -515.34615 0 Loop time of 1.4548 on 1 procs for 1043 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.344372773 -515.346149279 -515.346149279 Force two-norm initial, final = 0.577656 2.17088e-11 Force max component initial, final = 0.509972 1.5977e-11 Final line search alpha, max atom move = 1 1.5977e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2407 | 1.2407 | 1.2407 | 0.0 | 85.28 Neigh | 0.022917 | 0.022917 | 0.022917 | 0.0 | 1.58 Comm | 0.039734 | 0.039734 | 0.039734 | 0.0 | 2.73 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.08 Other | | 0.15 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554483 -515.4034 -515.4034 -198.17068 307.2188 -153.9203 -747.81054 -515.4034 0 554500 -515.40553 -515.40553 -65.74824 -3.0324593 -62.43847 -131.77379 -515.40553 0 554600 -515.40589 -515.40589 -15.207628 -31.940173 6.7681679 -20.450878 -515.40589 0 554700 -515.4059 -515.4059 6.0705209 0.58194644 7.8698366 9.7597796 -515.4059 0 554800 -515.40591 -515.40591 1.4709361 4.3944472 1.6440776 -1.6257165 -515.40591 0 554900 -515.40591 -515.40591 0.33224747 0.67147868 0.056810222 0.2684535 -515.40591 0 555000 -515.40591 -515.40591 0.0020909294 -0.00047186363 0.0011012934 0.0056433584 -515.40591 0 555100 -515.40591 -515.40591 -0.0015396414 -0.0024288425 -0.002519694 0.00032961232 -515.40591 0 555200 -515.40591 -515.40591 -1.8503785e-05 -1.8689443e-05 -1.9301883e-05 -1.7520029e-05 -515.40591 0 555300 -515.40591 -515.40591 2.3027823e-08 1.3348212e-07 1.8859362e-08 -8.3258015e-08 -515.40591 0 555400 -515.40591 -515.40591 1.3650927e-09 -3.5298991e-09 -7.3100725e-10 8.3561845e-09 -515.40591 0 555454 -515.40591 -515.40591 4.016231e-09 2.2483174e-09 6.1593058e-09 3.6410697e-09 -515.40591 0 Loop time of 1.33109 on 1 procs for 971 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.403400672 -515.405907502 -515.405907502 Force two-norm initial, final = 0.684772 6.06843e-12 Force max component initial, final = 0.591425 4.8704e-12 Final line search alpha, max atom move = 1 4.8704e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1023 | 1.1023 | 1.1023 | 0.0 | 82.81 Neigh | 0.073266 | 0.073266 | 0.073266 | 0.0 | 5.50 Comm | 0.040493 | 0.040493 | 0.040493 | 0.0 | 3.04 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.08 Other | | 0.1136 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 114 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555454 -515.47016 -515.47016 -239.43153 275.65614 -181.66694 -812.28379 -515.47016 0 555500 -515.47298 -515.47298 -12.184193 51.145831 -19.578078 -68.120334 -515.47298 0 555600 -515.47319 -515.47319 -9.235382 -0.93751267 27.012409 -53.781043 -515.47319 0 555700 -515.47321 -515.47321 3.6622971 3.8049238 6.6089018 0.57306584 -515.47321 0 555800 -515.47321 -515.47321 2.6490063 4.8369656 1.2517952 1.8582583 -515.47321 0 555900 -515.47321 -515.47321 -0.023833459 -0.005864298 0.084194813 -0.14983089 -515.47321 0 555925 -515.47321 -515.47321 0.025981694 0.066840918 0.050747909 -0.039643746 -515.47321 0 Loop time of 1.22925 on 1 procs for 471 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.470158401 -515.473207594 -515.473207594 Force two-norm initial, final = 0.730757 0.000130438 Force max component initial, final = 0.642268 5.28281e-05 Final line search alpha, max atom move = 1 5.28281e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90043 | 0.90043 | 0.90043 | 0.0 | 73.25 Neigh | 0.21244 | 0.21244 | 0.21244 | 0.0 | 17.28 Comm | 0.033823 | 0.033823 | 0.033823 | 0.0 | 2.75 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.04 Other | | 0.08193 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 144 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555925 -515.54097 -515.54097 -236.08275 343.53575 -212.38615 -839.39786 -515.54097 0 556000 -515.54394 -515.54394 -4.7070987 27.160295 -46.310938 5.0293472 -515.54394 0 556100 -515.54399 -515.54399 -0.082651741 2.5370959 1.8156306 -4.6006817 -515.54399 0 556200 -515.54399 -515.54399 0.33136712 0.93286032 -0.25212853 0.31336958 -515.54399 0 556300 -515.54399 -515.54399 3.8688974 3.3472606 2.4769001 5.7825315 -515.54399 0 556400 -515.54399 -515.54399 -0.60264636 -1.0669246 -0.29558038 -0.44543412 -515.54399 0 556500 -515.54399 -515.54399 0.0042644894 -0.0014852609 0.050180592 -0.035901863 -515.54399 0 556600 -515.54399 -515.54399 0.067519037 0.11293281 0.015828997 0.073795299 -515.54399 0 556700 -515.54399 -515.54399 5.278836e-06 0.00098991876 -0.00074274057 -0.00023134167 -515.54399 0 556759 -515.54399 -515.54399 -5.948396e-08 -4.5957288e-07 2.5140649e-07 2.9714505e-08 -515.54399 0 Loop time of 1.13909 on 1 procs for 834 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.540965771 -515.543991645 -515.543991645 Force two-norm initial, final = 0.771571 2.40731e-09 Force max component initial, final = 0.66352 5.16395e-10 Final line search alpha, max atom move = 1 5.16395e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94616 | 0.94616 | 0.94616 | 0.0 | 83.06 Neigh | 0.058296 | 0.058296 | 0.058296 | 0.0 | 5.12 Comm | 0.034353 | 0.034353 | 0.034353 | 0.0 | 3.02 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.09 Other | | 0.09911 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556759 -515.60905 -515.60905 -158.82678 403.23148 -195.49037 -684.22147 -515.60905 0 556800 -515.61127 -515.61127 27.971247 -52.548887 91.25182 45.210809 -515.61127 0 556900 -515.61138 -515.61138 -2.282928 0.2351693 -0.1041315 -6.9798218 -515.61138 0 557000 -515.61138 -515.61138 0.50692265 0.30004979 0.60850764 0.61221051 -515.61138 0 557100 -515.61138 -515.61138 -0.074109437 -0.15136362 -0.39376011 0.32279541 -515.61138 0 557200 -515.61138 -515.61138 -0.00084074736 -0.0024020393 0.0011053725 -0.0012255752 -515.61138 0 557300 -515.61138 -515.61138 -6.0702796e-08 4.4131023e-07 -5.9123868e-07 -3.2179939e-08 -515.61138 0 557400 -515.61138 -515.61138 4.2856854e-09 3.4439212e-09 5.4538862e-09 3.9592489e-09 -515.61138 0 557453 -515.61138 -515.61138 -1.3671096e-09 -2.7140683e-09 2.0340944e-09 -3.421355e-09 -515.61138 0 Loop time of 1.00069 on 1 procs for 694 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.609051273 -515.61138233 -515.61138233 Force two-norm initial, final = 0.677399 5.06487e-12 Force max component initial, final = 0.54071 2.70404e-12 Final line search alpha, max atom move = 1 2.70404e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83658 | 0.83658 | 0.83658 | 0.0 | 83.60 Neigh | 0.029309 | 0.029309 | 0.029309 | 0.0 | 2.93 Comm | 0.027923 | 0.027923 | 0.027923 | 0.0 | 2.79 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.08 Other | | 0.1059 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557453 -515.66522 -515.66522 -141.92927 231.66088 -216.34123 -441.10746 -515.66522 0 557500 -515.66639 -515.66639 -6.8316948 -14.888023 -27.013916 21.406854 -515.66639 0 557600 -515.66643 -515.66643 -1.783709 -8.7235271 -11.3114 14.6838 -515.66643 0 557700 -515.66643 -515.66643 0.10825541 -0.34498137 0.18505196 0.48469563 -515.66643 0 557800 -515.66643 -515.66643 -0.033451159 -0.075615599 -0.051547332 0.026809452 -515.66643 0 557900 -515.66643 -515.66643 3.0758597e-05 0.0019966566 -0.00066684144 -0.0012375394 -515.66643 0 558000 -515.66643 -515.66643 1.1159955e-06 6.9427308e-06 -6.0634227e-07 -2.9884021e-06 -515.66643 0 558010 -515.66643 -515.66643 6.481096e-07 2.4761746e-06 -3.2811063e-06 2.7492605e-06 -515.66643 0 Loop time of 0.765488 on 1 procs for 557 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.665219509 -515.666434365 -515.666434365 Force two-norm initial, final = 0.457241 4.93111e-09 Force max component initial, final = 0.348519 2.59235e-09 Final line search alpha, max atom move = 1 2.59235e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63074 | 0.63074 | 0.63074 | 0.0 | 82.40 Neigh | 0.030519 | 0.030519 | 0.030519 | 0.0 | 3.99 Comm | 0.021491 | 0.021491 | 0.021491 | 0.0 | 2.81 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.08 Other | | 0.08203 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558010 -515.69894 -515.69894 -107.46423 119.8304 -195.85115 -246.37193 -515.69894 0 558100 -515.69931 -515.69931 -10.4287 -28.324678 -3.9558255 0.99440531 -515.69931 0 558200 -515.69931 -515.69931 0.074586723 0.20026225 -0.50129275 0.52479067 -515.69931 0 558300 -515.69931 -515.69931 0.099977756 0.085764382 0.031260062 0.18290882 -515.69931 0 558400 -515.69931 -515.69931 9.9108831e-06 1.5841971e-05 2.4344088e-06 1.1456269e-05 -515.69931 0 558500 -515.69931 -515.69931 -2.5062534e-09 -1.5552276e-08 -7.7474802e-08 8.5508317e-08 -515.69931 0 558528 -515.69931 -515.69931 5.0105882e-09 4.2696824e-09 6.0513886e-09 4.7106935e-09 -515.69931 0 Loop time of 0.75997 on 1 procs for 518 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698943026 -515.699308643 -515.699308643 Force two-norm initial, final = 0.279924 8.80985e-12 Force max component initial, final = 0.194633 4.78059e-12 Final line search alpha, max atom move = 1 4.78059e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64438 | 0.64438 | 0.64438 | 0.0 | 84.79 Neigh | 0.031404 | 0.031404 | 0.031404 | 0.0 | 4.13 Comm | 0.021142 | 0.021142 | 0.021142 | 0.0 | 2.78 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.08 Other | | 0.06234 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558528 -515.70234 -515.70234 14.945507 90.347365 -142.18924 96.678395 -515.70234 0 558600 -515.70238 -515.70238 -1.0473368 -1.0769929 -1.7385829 -0.32643462 -515.70238 0 558700 -515.70238 -515.70238 0.74838602 0.9702918 0.74160413 0.53326213 -515.70238 0 558800 -515.70239 -515.70239 0.45607544 0.53114996 0.5231719 0.31390448 -515.70239 0 558900 -515.70239 -515.70239 0.02581399 0.071264194 0.025191617 -0.019013843 -515.70239 0 559000 -515.70239 -515.70239 9.6970678e-05 -0.00055855274 -0.00051320539 0.0013626702 -515.70239 0 559100 -515.70239 -515.70239 -0.00039265024 -0.00047949324 -0.00087046622 0.00017200875 -515.70239 0 559200 -515.70239 -515.70239 -8.1531488e-05 -5.5921333e-05 -7.8791376e-05 -0.00010988175 -515.70239 0 559300 -515.70239 -515.70239 -6.122192e-09 5.7182034e-08 4.8937331e-08 -1.2448594e-07 -515.70239 0 559400 -515.70239 -515.70239 -1.634998e-09 5.8532656e-10 8.4692342e-09 -1.3959555e-08 -515.70239 0 559421 -515.70239 -515.70239 -1.5084207e-09 4.5511491e-10 -3.33553e-09 -1.6448472e-09 -515.70239 0 Loop time of 1.34281 on 1 procs for 893 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.702335432 -515.702385054 -515.702385054 Force two-norm initial, final = 0.156674 4.03649e-12 Force max component initial, final = 0.112319 2.63502e-12 Final line search alpha, max atom move = 1 2.63502e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1995 | 1.1995 | 1.1995 | 0.0 | 89.33 Neigh | 0.0060995 | 0.0060995 | 0.0060995 | 0.0 | 0.45 Comm | 0.032574 | 0.032574 | 0.032574 | 0.0 | 2.43 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.07 Other | | 0.1034 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559421 -515.67228 -515.67228 120.73757 79.644641 -119.93079 402.49886 -515.67228 0 559500 -515.67299 -515.67299 -4.6360145 -5.74617 -12.304316 4.1424428 -515.67299 0 559600 -515.673 -515.673 -0.035447261 3.4472247 -3.1001685 -0.45339794 -515.673 0 559700 -515.673 -515.673 -1.9464552 -1.3498575 -0.59817238 -3.8913358 -515.673 0 559800 -515.673 -515.673 -0.084110467 -0.24285585 -0.5373976 0.52792205 -515.673 0 559900 -515.673 -515.673 -0.0060050397 -5.2133504e-05 -0.002931911 -0.015031074 -515.673 0 560000 -515.673 -515.673 -4.2039493e-05 -1.849411e-05 -1.830183e-05 -8.9322538e-05 -515.673 0 560100 -515.673 -515.673 -2.7879656e-08 -1.3162874e-07 -1.3212479e-07 1.8011457e-07 -515.673 0 560200 -515.673 -515.673 -6.3798266e-09 6.8768399e-10 -7.4629633e-09 -1.2364201e-08 -515.673 0 560210 -515.673 -515.673 -1.6016905e-09 6.9281165e-09 -4.5505103e-09 -7.1826777e-09 -515.673 0 Loop time of 1.43433 on 1 procs for 789 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672284082 -515.672997167 -515.672997167 Force two-norm initial, final = 0.358646 8.8585e-12 Force max component initial, final = 0.317948 5.67362e-12 Final line search alpha, max atom move = 1 5.67362e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2217 | 1.2217 | 1.2217 | 0.0 | 85.17 Neigh | 0.021774 | 0.021774 | 0.021774 | 0.0 | 1.52 Comm | 0.047422 | 0.047422 | 0.047422 | 0.0 | 3.31 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.07 Other | | 0.1423 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560210 -515.61245 -515.61245 208.41364 26.380175 -111.58851 710.44927 -515.61245 0 560300 -515.61456 -515.61456 9.2449103 16.415421 46.195721 -34.876411 -515.61456 0 560400 -515.61457 -515.61457 0.89921902 -0.45376698 0.11779755 3.0336265 -515.61457 0 560500 -515.61457 -515.61457 0.72078736 1.3806837 3.3649034 -2.583225 -515.61457 0 560600 -515.61457 -515.61457 0.24463038 0.63991205 0.069572265 0.024406821 -515.61457 0 560700 -515.61457 -515.61457 -0.068797431 -0.14615201 -0.31160976 0.25136948 -515.61457 0 560800 -515.61457 -515.61457 -0.37694579 -0.25863525 -0.24855367 -0.62364846 -515.61457 0 560900 -515.61457 -515.61457 -0.3882599 -0.37838437 -0.52611364 -0.26028168 -515.61457 0 561000 -515.61457 -515.61457 -0.0016184882 0.0012560909 -0.00072460865 -0.005386947 -515.61457 0 561050 -515.61457 -515.61457 -3.706482e-08 -8.3286935e-08 1.1094627e-06 -1.1373703e-06 -515.61457 0 Loop time of 1.12046 on 1 procs for 840 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.612446542 -515.614568553 -515.614568553 Force two-norm initial, final = 0.607898 1.04205e-08 Force max component initial, final = 0.561266 2.43783e-09 Final line search alpha, max atom move = 1 2.43783e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93989 | 0.93989 | 0.93989 | 0.0 | 83.88 Neigh | 0.054389 | 0.054389 | 0.054389 | 0.0 | 4.85 Comm | 0.031736 | 0.031736 | 0.031736 | 0.0 | 2.83 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.08 Other | | 0.09333 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561050 -515.53157 -515.53157 200.51405 -245.54925 -97.210164 944.30157 -515.53157 0 561100 -515.53504 -515.53504 -22.298431 17.438254 28.247202 -112.58075 -515.53504 0 561200 -515.53512 -515.53512 -1.3750078 3.9856704 -3.73602 -4.374674 -515.53512 0 561300 -515.53512 -515.53512 -1.0974362 1.062362 -2.9188409 -1.4358298 -515.53512 0 561400 -515.53512 -515.53512 -0.93365333 -1.0377826 -2.7316173 0.96843991 -515.53512 0 561500 -515.53512 -515.53512 -0.058065914 -0.033948005 -0.1201012 -0.020148537 -515.53512 0 561600 -515.53512 -515.53512 -0.029840096 -0.035165845 -0.055108769 0.00075432732 -515.53512 0 561664 -515.53512 -515.53512 -0.057394878 -0.069830524 0.036691172 -0.13904528 -515.53512 0 Loop time of 0.991693 on 1 procs for 614 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.53156869 -515.535122953 -515.535122953 Force two-norm initial, final = 0.825157 0.00013895 Force max component initial, final = 0.746145 0.000109852 Final line search alpha, max atom move = 1 0.000109852 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82513 | 0.82513 | 0.82513 | 0.0 | 83.20 Neigh | 0.045114 | 0.045114 | 0.045114 | 0.0 | 4.55 Comm | 0.025589 | 0.025589 | 0.025589 | 0.0 | 2.58 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.07 Other | | 0.09498 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561664 -515.43871 -515.43871 273.76517 -294.62482 -34.688277 1150.6086 -515.43871 0 561700 -515.44341 -515.44341 -23.615706 -40.66213 -65.877706 35.692717 -515.44341 0 561800 -515.44363 -515.44363 7.2232134 4.3887627 11.016891 6.2639869 -515.44363 0 561900 -515.44363 -515.44363 -1.8959099 -6.3655362 0.45211633 0.22569025 -515.44363 0 562000 -515.44363 -515.44363 -0.41256819 -1.4900547 -1.2213798 1.4737299 -515.44363 0 562100 -515.44363 -515.44363 -0.033605128 -0.026535881 -0.031849289 -0.042430214 -515.44363 0 562200 -515.44363 -515.44363 -0.0027130259 -0.0055403164 -0.0030790185 0.00048025706 -515.44363 0 562300 -515.44363 -515.44363 0.00033079378 0.00031868489 0.0001196407 0.00055405575 -515.44363 0 562400 -515.44363 -515.44363 -1.7612189e-05 -1.337626e-05 -1.9917182e-05 -1.9543125e-05 -515.44363 0 562500 -515.44363 -515.44363 -2.959201e-08 5.2978283e-08 -9.0918465e-08 -5.0835848e-08 -515.44363 0 562555 -515.44363 -515.44363 -5.3915117e-09 3.2085203e-09 -1.3724088e-08 -5.6589674e-09 -515.44363 0 Loop time of 1.37005 on 1 procs for 891 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.438712391 -515.443634177 -515.443634177 Force two-norm initial, final = 0.997547 1.31375e-11 Force max component initial, final = 0.909312 1.0848e-11 Final line search alpha, max atom move = 1 1.0848e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1301 | 1.1301 | 1.1301 | 0.0 | 82.49 Neigh | 0.082549 | 0.082549 | 0.082549 | 0.0 | 6.03 Comm | 0.035674 | 0.035674 | 0.035674 | 0.0 | 2.60 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.08 Other | | 0.1204 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562555 -515.3425 -515.3425 355.03414 -249.5921 28.103113 1286.5914 -515.3425 0 562600 -515.34823 -515.34823 0.53161223 -16.04428 38.721237 -21.08212 -515.34823 0 562700 -515.34836 -515.34836 -2.2904946 2.5931001 -9.9126521 0.44806822 -515.34836 0 562800 -515.34836 -515.34836 -1.7525924 -0.064595333 -6.0693739 0.87619206 -515.34836 0 562900 -515.34836 -515.34836 1.3584107 1.4493775 0.83546525 1.7903893 -515.34836 0 563000 -515.34836 -515.34836 0.035595662 0.47724797 -0.14330881 -0.22715217 -515.34836 0 563081 -515.34836 -515.34836 -0.052812732 -0.063818117 -0.047935411 -0.046684667 -515.34836 0 Loop time of 0.744609 on 1 procs for 526 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.342500929 -515.348362547 -515.348362547 Force two-norm initial, final = 1.09804 9.93779e-05 Force max component initial, final = 1.01701 5.04695e-05 Final line search alpha, max atom move = 1 5.04695e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62259 | 0.62259 | 0.62259 | 0.0 | 83.61 Neigh | 0.043626 | 0.043626 | 0.043626 | 0.0 | 5.86 Comm | 0.021214 | 0.021214 | 0.021214 | 0.0 | 2.85 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.07 Other | | 0.05655 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563081 -515.3032 -515.3032 228.01922 21.386232 18.746891 643.92455 -515.3032 0 563100 -515.30423 -515.30423 -83.262345 -183.56612 23.650751 -89.871664 -515.30423 0 563200 -515.30435 -515.30435 -0.91072502 -0.78784473 -0.73433747 -1.2099929 -515.30435 0 563300 -515.30435 -515.30435 -1.3612755 -4.2837794 0.56179646 -0.36184347 -515.30435 0 563400 -515.30435 -515.30435 -0.7268174 -1.4541104 0.40224796 -1.1285897 -515.30435 0 563500 -515.30435 -515.30435 -0.0013396659 0.019822291 0.014133224 -0.037974513 -515.30435 0 563600 -515.30435 -515.30435 -4.6806365e-05 -5.2548084e-05 -6.2632216e-05 -2.5238795e-05 -515.30435 0 563700 -515.30435 -515.30435 -8.0273597e-08 -1.1503792e-06 -2.2340908e-07 1.1329675e-06 -515.30435 0 563800 -515.30435 -515.30435 -2.8505029e-09 -7.3964959e-10 -1.2378102e-08 4.5662426e-09 -515.30435 0 563811 -515.30435 -515.30435 3.5877435e-09 1.1266715e-09 -7.7706726e-09 1.7407232e-08 -515.30435 0 Loop time of 1.01501 on 1 procs for 730 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.303198716 -515.304351617 -515.304351617 Force two-norm initial, final = 0.530719 1.53345e-11 Force max component initial, final = 0.509153 1.37636e-11 Final line search alpha, max atom move = 1 1.37636e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86203 | 0.86203 | 0.86203 | 0.0 | 84.93 Neigh | 0.031982 | 0.031982 | 0.031982 | 0.0 | 3.15 Comm | 0.029903 | 0.029903 | 0.029903 | 0.0 | 2.95 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.09 Other | | 0.09002 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563811 -515.20526 -515.20526 386.17295 -279.22039 53.341692 1384.3975 -515.20526 0 563900 -515.21161 -515.21161 -25.673316 -38.122962 6.442293 -45.339278 -515.21161 0 564000 -515.21162 -515.21162 -2.2047643 -2.3550679 -2.3557407 -1.9034842 -515.21162 0 564100 -515.21162 -515.21162 0.0048197122 0.24466818 0.17232228 -0.40253132 -515.21162 0 564200 -515.21162 -515.21162 -0.0071589415 -0.063126884 -0.15741477 0.19906483 -515.21162 0 564300 -515.21162 -515.21162 -2.8953183e-06 0.00011992238 -6.2708833e-05 -6.5899503e-05 -515.21162 0 564400 -515.21162 -515.21162 3.7532912e-08 2.0786355e-07 -6.468124e-07 5.5154759e-07 -515.21162 0 564478 -515.21162 -515.21162 -6.3149167e-10 3.9275734e-09 -9.590818e-09 3.7687695e-09 -515.21162 0 Loop time of 0.960309 on 1 procs for 667 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.205256429 -515.21162479 -515.21162479 Force two-norm initial, final = 1.17804 1.23152e-11 Force max component initial, final = 1.09484 7.58691e-12 Final line search alpha, max atom move = 1 7.58691e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79624 | 0.79624 | 0.79624 | 0.0 | 82.91 Neigh | 0.052503 | 0.052503 | 0.052503 | 0.0 | 5.47 Comm | 0.028881 | 0.028881 | 0.028881 | 0.0 | 3.01 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.08 Other | | 0.08179 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564478 -515.12335 -515.12335 405.17144 -202.21556 82.018301 1335.7116 -515.12335 0 564500 -515.12848 -515.12848 -29.850444 10.768159 -9.0873882 -91.232102 -515.12848 0 564600 -515.12899 -515.12899 -5.6993015 -6.9413724 -3.6148759 -6.5416563 -515.12899 0 564700 -515.12899 -515.12899 -1.4914265 -1.9243105 -1.4315649 -1.1184041 -515.12899 0 564800 -515.12899 -515.12899 1.0076674 0.60405779 1.582384 0.83656049 -515.12899 0 564900 -515.12899 -515.12899 0.12507652 0.022090512 0.16050997 0.19262909 -515.12899 0 565000 -515.12899 -515.12899 -0.056983908 -0.088176489 -0.055011702 -0.027763534 -515.12899 0 565100 -515.12899 -515.12899 -0.00041223681 4.4183084e-05 0.0079000858 -0.0091809793 -515.12899 0 565200 -515.12899 -515.12899 -0.00048586386 0.00076660642 0.00064679451 -0.0028709925 -515.12899 0 565300 -515.12899 -515.12899 -2.0613843e-07 -1.8314956e-06 -2.0690872e-06 3.2821675e-06 -515.12899 0 565400 -515.12899 -515.12899 -4.9273483e-09 2.3365591e-07 -1.7150404e-07 -7.6933916e-08 -515.12899 0 565466 -515.12899 -515.12899 -8.6534351e-09 -1.439888e-08 -2.1275688e-08 9.7142618e-09 -515.12899 0 Loop time of 1.34219 on 1 procs for 988 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.123346282 -515.128992867 -515.128992867 Force two-norm initial, final = 1.12527 2.21049e-11 Force max component initial, final = 1.05671 1.68366e-11 Final line search alpha, max atom move = 1 1.68366e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1407 | 1.1407 | 1.1407 | 0.0 | 84.99 Neigh | 0.045738 | 0.045738 | 0.045738 | 0.0 | 3.41 Comm | 0.039134 | 0.039134 | 0.039134 | 0.0 | 2.92 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.08 Other | | 0.1152 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565466 -515.05432 -515.05432 332.71804 -281.56481 73.923822 1205.7951 -515.05432 0 565500 -515.05844 -515.05844 86.242672 308.50208 -38.598789 -11.175278 -515.05844 0 565600 -515.05871 -515.05871 4.0297969 11.608765 4.0496083 -3.5689826 -515.05871 0 565700 -515.05872 -515.05872 2.0977014 1.5436749 4.8848324 -0.13540299 -515.05872 0 565800 -515.05872 -515.05872 -0.20714677 0.10769409 -0.34049041 -0.38864399 -515.05872 0 565900 -515.05872 -515.05872 -0.012270694 -0.040554762 -0.016415782 0.02015846 -515.05872 0 566000 -515.05872 -515.05872 -0.00036817199 0.0020309726 -0.0055785505 0.002443062 -515.05872 0 566100 -515.05872 -515.05872 -2.1646384e-05 5.5848118e-05 -0.0002484944 0.00012770713 -515.05872 0 566200 -515.05872 -515.05872 5.9537204e-07 1.6612049e-06 -5.8306886e-07 7.0798005e-07 -515.05872 0 566288 -515.05872 -515.05872 -6.0709142e-09 -2.8011495e-08 1.862296e-09 7.9364567e-09 -515.05872 0 Loop time of 1.26007 on 1 procs for 822 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.054317393 -515.058718389 -515.058718389 Force two-norm initial, final = 1.02651 8.14741e-11 Force max component initial, final = 0.954265 2.21782e-11 Final line search alpha, max atom move = 1 2.21782e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0412 | 1.0412 | 1.0412 | 0.0 | 82.63 Neigh | 0.081723 | 0.081723 | 0.081723 | 0.0 | 6.49 Comm | 0.033557 | 0.033557 | 0.033557 | 0.0 | 2.66 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.08 Other | | 0.1024 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566288 -514.99835 -514.99835 294.81439 -237.39253 45.500904 1076.3348 -514.99835 0 566300 -515.00089 -515.00089 -24.869982 -76.087992 24.944417 -23.466372 -515.00089 0 566400 -515.00154 -515.00154 37.500267 66.205837 23.397962 22.897002 -515.00154 0 566500 -515.00155 -515.00155 -0.80250478 0.085644234 -0.23493287 -2.2582257 -515.00155 0 566600 -515.00155 -515.00155 -0.99829885 -0.88905221 -0.80525686 -1.3005875 -515.00155 0 566700 -515.00155 -515.00155 0.75640043 0.88675356 0.51048431 0.87196342 -515.00155 0 566800 -515.00155 -515.00155 0.0041916788 -0.0027365997 0.0084606737 0.0068509622 -515.00155 0 566879 -515.00155 -515.00155 -0.0032031233 -0.00033067627 -0.0039730191 -0.0053056746 -515.00155 0 Loop time of 0.762441 on 1 procs for 591 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.998347927 -515.00155492 -515.00155492 Force two-norm initial, final = 0.908719 5.3013e-06 Force max component initial, final = 0.852068 4.19984e-06 Final line search alpha, max atom move = 1 4.19984e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63193 | 0.63193 | 0.63193 | 0.0 | 82.88 Neigh | 0.042392 | 0.042392 | 0.042392 | 0.0 | 5.56 Comm | 0.023128 | 0.023128 | 0.023128 | 0.0 | 3.03 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.08 Other | | 0.06426 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566879 -514.95604 -514.95604 255.90671 -153.37879 49.163509 871.93542 -514.95604 0 566900 -514.95778 -514.95778 23.695344 54.880419 -0.0951882 16.300799 -514.95778 0 567000 -514.958 -514.958 -3.1255384 1.3709871 0.22659977 -10.974202 -514.958 0 567100 -514.95801 -514.95801 2.9083097 3.5526548 0.96521084 4.2070635 -514.95801 0 567200 -514.95801 -514.95801 0.51510818 0.33358247 0.68926744 0.52247463 -514.95801 0 567300 -514.95801 -514.95801 -0.12792759 -0.16706061 -0.073350607 -0.14337154 -514.95801 0 567400 -514.95801 -514.95801 -0.020623733 -0.055011715 -0.052886191 0.046026708 -514.95801 0 567500 -514.95801 -514.95801 -0.021416868 -0.022979516 -0.0027226613 -0.038548428 -514.95801 0 567600 -514.95801 -514.95801 0.0077181318 0.0068675055 0.009175843 0.0071110469 -514.95801 0 567700 -514.95801 -514.95801 -1.7659275e-05 5.94175e-05 -9.2107462e-05 -2.0287864e-05 -514.95801 0 567800 -514.95801 -514.95801 -5.9612038e-09 3.0383287e-07 1.3793889e-07 -4.5965537e-07 -514.95801 0 567900 -514.95801 -514.95801 1.0789379e-09 -1.788024e-08 2.9228903e-08 -8.1118486e-09 -514.95801 0 568000 -514.95801 -514.95801 4.0448498e-09 -2.9048146e-08 -3.1741339e-09 4.435683e-08 -514.95801 0 568055 -514.95801 -514.95801 -3.2452821e-09 -5.1657925e-09 -7.8975084e-10 -3.7803029e-09 -514.95801 0 Loop time of 1.57914 on 1 procs for 1176 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.95604279 -514.958006979 -514.958006979 Force two-norm initial, final = 0.729075 7.11059e-12 Force max component initial, final = 0.690441 4.09162e-12 Final line search alpha, max atom move = 1 4.09162e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3552 | 1.3552 | 1.3552 | 0.0 | 85.82 Neigh | 0.041763 | 0.041763 | 0.041763 | 0.0 | 2.64 Comm | 0.045009 | 0.045009 | 0.045009 | 0.0 | 2.85 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.08 Other | | 0.1356 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568055 -514.9271 -514.9271 166.34097 -104.45422 31.416758 572.06035 -514.9271 0 568100 -514.92799 -514.92799 -5.4114245 -7.3388212 12.701875 -21.597327 -514.92799 0 568200 -514.92802 -514.92802 -0.29476479 0.98186505 -0.28278538 -1.583374 -514.92802 0 568300 -514.92802 -514.92802 0.075589786 -0.096658382 0.15150538 0.17192236 -514.92802 0 568400 -514.92802 -514.92802 -0.077636362 0.048232999 -0.17885569 -0.10228639 -514.92802 0 568500 -514.92802 -514.92802 0.00032114544 0.00012242039 0.0025561626 -0.0017151467 -514.92802 0 568600 -514.92802 -514.92802 4.6440559e-05 3.1467368e-05 3.6079247e-05 7.1775062e-05 -514.92802 0 568700 -514.92802 -514.92802 2.6487259e-07 7.4439289e-07 9.3096836e-07 -8.8074348e-07 -514.92802 0 568701 -514.92802 -514.92802 -1.9928059e-07 -9.9915517e-08 -2.3102943e-07 -2.6689683e-07 -514.92802 0 Loop time of 0.869654 on 1 procs for 646 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.927098804 -514.928024985 -514.928024985 Force two-norm initial, final = 0.481799 4.48756e-10 Force max component initial, final = 0.453074 2.11378e-10 Final line search alpha, max atom move = 1 2.11378e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74295 | 0.74295 | 0.74295 | 0.0 | 85.43 Neigh | 0.025226 | 0.025226 | 0.025226 | 0.0 | 2.90 Comm | 0.025079 | 0.025079 | 0.025079 | 0.0 | 2.88 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.08 Other | | 0.07553 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568701 -514.91055 -514.91055 44.937991 -71.791171 -47.486983 254.09213 -514.91055 0 568800 -514.9108 -514.9108 0.59286733 1.7592398 1.9699824 -1.9506202 -514.9108 0 568900 -514.9108 -514.9108 -0.053293951 0.063459836 0.16109068 -0.38443237 -514.9108 0 569000 -514.9108 -514.9108 1.9753538e-06 6.7811074e-06 -0.00032490888 0.00032405383 -514.9108 0 569100 -514.9108 -514.9108 -4.1049051e-06 -1.7791965e-05 -1.8306578e-05 2.3783828e-05 -514.9108 0 569200 -514.9108 -514.9108 5.5242579e-09 1.2313932e-08 2.2577677e-09 2.0010738e-09 -514.9108 0 569300 -514.9108 -514.9108 3.4399518e-10 1.325396e-09 -3.0600218e-09 2.7666114e-09 -514.9108 0 569353 -514.9108 -514.9108 -3.0418862e-10 4.109643e-11 -5.3037739e-10 -4.232849e-10 -514.9108 0 Loop time of 0.846703 on 1 procs for 652 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.910545549 -514.910797486 -514.910797486 Force two-norm initial, final = 0.226095 1.37284e-12 Force max component initial, final = 0.201267 4.20134e-13 Final line search alpha, max atom move = 1 4.20134e-13 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71581 | 0.71581 | 0.71581 | 0.0 | 84.54 Neigh | 0.015534 | 0.015534 | 0.015534 | 0.0 | 1.83 Comm | 0.043072 | 0.043072 | 0.043072 | 0.0 | 5.09 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.08 Other | | 0.07146 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569353 -514.9059 -514.9059 0.64527085 10.385108 -62.002845 53.55355 -514.9059 0 569400 -514.90593 -514.90593 -2.0905056 -2.9828697 -6.3526197 3.0639728 -514.90593 0 569500 -514.90593 -514.90593 -0.0031066032 0.27882988 0.41786453 -0.70601422 -514.90593 0 569600 -514.90593 -514.90593 -0.0068095006 -0.049758511 -0.024856802 0.054186811 -514.90593 0 569700 -514.90593 -514.90593 0.018567941 0.021137156 0.025749498 0.0088171698 -514.90593 0 569800 -514.90593 -514.90593 2.0940918e-05 2.3473075e-05 2.291583e-05 1.643385e-05 -514.90593 0 569900 -514.90593 -514.90593 -3.0293469e-07 -6.7106273e-07 -5.5574604e-07 3.1800471e-07 -514.90593 0 570000 -514.90593 -514.90593 1.3313834e-08 -8.6286333e-10 1.6299172e-08 2.4505192e-08 -514.90593 0 570100 -514.90593 -514.90593 -2.2763024e-08 -2.6154626e-08 -3.4684734e-09 -3.8665971e-08 -514.90593 0 570171 -514.90593 -514.90593 5.5480943e-10 1.7887003e-09 -1.2077905e-10 -3.4929393e-12 -514.90593 0 Loop time of 1.07859 on 1 procs for 818 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.905901541 -514.905927359 -514.905927359 Force two-norm initial, final = 0.0702288 1.96589e-12 Force max component initial, final = 0.0491145 1.41688e-12 Final line search alpha, max atom move = 1 1.41688e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93836 | 0.93836 | 0.93836 | 0.0 | 87.00 Neigh | 0.007755 | 0.007755 | 0.007755 | 0.0 | 0.72 Comm | 0.030506 | 0.030506 | 0.030506 | 0.0 | 2.83 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.08 Other | | 0.1009 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570171 -514.91356 -514.91356 -33.972327 87.226944 -52.309838 -136.83409 -514.91356 0 570200 -514.91362 -514.91362 -32.400343 -40.226214 -9.9264057 -47.048409 -514.91362 0 570300 -514.91362 -514.91362 0.99210269 1.4296162 -0.07341881 1.6201107 -514.91362 0 570400 -514.91362 -514.91362 -0.037770874 -0.055385897 -0.030701192 -0.027225534 -514.91362 0 570500 -514.91362 -514.91362 -0.0058738344 -0.0032668222 -0.0082037395 -0.0061509415 -514.91362 0 570600 -514.91362 -514.91362 9.0407393e-08 -1.4131322e-06 -1.0275298e-06 2.7118843e-06 -514.91362 0 570700 -514.91362 -514.91362 -3.9208435e-08 -6.4928365e-08 -4.7091184e-08 -5.6057573e-09 -514.91362 0 570755 -514.91362 -514.91362 1.5749435e-08 3.453265e-08 -8.1815931e-09 2.0897248e-08 -514.91362 0 Loop time of 0.724405 on 1 procs for 584 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.913557879 -514.913621146 -514.913621146 Force two-norm initial, final = 0.139779 3.83772e-11 Force max component initial, final = 0.108391 2.73527e-11 Final line search alpha, max atom move = 1 2.73527e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64191 | 0.64191 | 0.64191 | 0.0 | 88.61 Neigh | 0.0052173 | 0.0052173 | 0.0052173 | 0.0 | 0.72 Comm | 0.018969 | 0.018969 | 0.018969 | 0.0 | 2.62 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.09 Other | | 0.05754 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570755 -514.93346 -514.93346 -64.065991 164.47899 -36.49036 -320.1866 -514.93346 0 570800 -514.9338 -514.9338 11.457987 4.1100854 27.906257 2.3576196 -514.9338 0 570900 -514.93381 -514.93381 -0.66351545 -3.0116138 3.6034922 -2.5824247 -514.93381 0 571000 -514.93381 -514.93381 -1.156216 -2.4795507 -1.3221579 0.33306062 -514.93381 0 571100 -514.93381 -514.93381 -0.32225737 -0.43286441 0.36631072 -0.90021843 -514.93381 0 571200 -514.93381 -514.93381 0.056833453 0.047515377 0.10157767 0.021407312 -514.93381 0 571300 -514.93381 -514.93381 -0.0041871496 -0.0063030824 -0.0039547598 -0.0023036067 -514.93381 0 571400 -514.93381 -514.93381 0.002103057 0.0010227957 0.0044737299 0.00081264547 -514.93381 0 571500 -514.93381 -514.93381 -8.228174e-09 -2.495803e-06 -7.7331748e-07 3.2444359e-06 -514.93381 0 571577 -514.93381 -514.93381 3.5638927e-08 5.0606389e-08 3.769953e-08 1.8610863e-08 -514.93381 0 Loop time of 1.09502 on 1 procs for 822 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.933462889 -514.933814512 -514.933814512 Force two-norm initial, final = 0.299359 5.91662e-11 Force max component initial, final = 0.253625 4.00811e-11 Final line search alpha, max atom move = 1 4.00811e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93445 | 0.93445 | 0.93445 | 0.0 | 85.34 Neigh | 0.025112 | 0.025112 | 0.025112 | 0.0 | 2.29 Comm | 0.040166 | 0.040166 | 0.040166 | 0.0 | 3.67 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.08 Other | | 0.09428 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571577 -514.9653 -514.9653 -93.786591 244.24091 -27.971649 -497.62903 -514.9653 0 571600 -514.96612 -514.96612 -12.6955 -8.6346544 -12.106978 -17.344868 -514.96612 0 571700 -514.96617 -514.96617 -0.74377208 -1.0389807 0.66388023 -1.8562158 -514.96617 0 571800 -514.96617 -514.96617 -0.059186946 0.34324857 0.83861351 -1.3594229 -514.96617 0 571900 -514.96617 -514.96617 -0.18356475 -0.13806137 -0.31348018 -0.099152684 -514.96617 0 572000 -514.96617 -514.96617 0.010839011 0.011477864 0.0085452708 0.012493899 -514.96617 0 572100 -514.96617 -514.96617 0.00021058593 0.00026564995 -0.00013600894 0.00050211676 -514.96617 0 572176 -514.96617 -514.96617 3.3344529e-05 2.846805e-05 3.5533698e-05 3.6031837e-05 -514.96617 0 Loop time of 0.709152 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.96530104 -514.966170011 -514.966170011 Force two-norm initial, final = 0.46021 4.63183e-08 Force max component initial, final = 0.394157 2.85415e-08 Final line search alpha, max atom move = 1 2.85415e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60731 | 0.60731 | 0.60731 | 0.0 | 85.64 Neigh | 0.021188 | 0.021188 | 0.021188 | 0.0 | 2.99 Comm | 0.020687 | 0.020687 | 0.020687 | 0.0 | 2.92 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.08 Other | | 0.05925 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572176 -515.00839 -515.00839 -138.20204 283.8763 -11.594041 -686.88838 -515.00839 0 572200 -515.00992 -515.00992 24.79716 4.3016329 34.303082 35.786766 -515.00992 0 572300 -515.01002 -515.01002 -0.41926796 -0.21746339 -3.9789026 2.9385621 -515.01002 0 572400 -515.01002 -515.01002 -0.252287 0.021560738 -0.38417685 -0.3942449 -515.01002 0 572500 -515.01002 -515.01002 0.050765149 0.032025726 0.049688561 0.070581161 -515.01002 0 572600 -515.01002 -515.01002 0.00050059302 0.00063365647 0.00052636736 0.00034175525 -515.01002 0 572700 -515.01002 -515.01002 8.3536715e-05 0.00013664504 4.1500228e-05 7.2464874e-05 -515.01002 0 572800 -515.01002 -515.01002 -4.1622748e-09 -3.3788425e-07 1.2884721e-06 -9.6307466e-07 -515.01002 0 572839 -515.01002 -515.01002 1.6077677e-07 -1.762001e-07 4.8050658e-07 1.7802381e-07 -515.01002 0 Loop time of 0.786609 on 1 procs for 663 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.008385804 -515.010019918 -515.010019918 Force two-norm initial, final = 0.616901 4.31326e-10 Force max component initial, final = 0.544017 3.80527e-10 Final line search alpha, max atom move = 1 3.80527e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67562 | 0.67562 | 0.67562 | 0.0 | 85.89 Neigh | 0.019897 | 0.019897 | 0.019897 | 0.0 | 2.53 Comm | 0.022949 | 0.022949 | 0.022949 | 0.0 | 2.92 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.09 Other | | 0.06733 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572839 -515.0632 -515.0632 -226.25513 255.14743 -28.480377 -905.43243 -515.0632 0 572900 -515.06591 -515.06591 1.3475206 19.522032 20.67775 -36.157219 -515.06591 0 573000 -515.06596 -515.06596 -0.63772521 2.8986947 -2.5064171 -2.3054533 -515.06596 0 573100 -515.06596 -515.06596 -2.6438178 -3.0037422 -0.59398657 -4.3337246 -515.06596 0 573200 -515.06596 -515.06596 0.30465471 0.68501612 -0.48440291 0.71335093 -515.06596 0 573300 -515.06596 -515.06596 -0.052472072 -0.019653774 -0.24755814 0.1097957 -515.06596 0 573386 -515.06596 -515.06596 0.0012121747 0.0010840127 0.0022611481 0.00029136331 -515.06596 0 Loop time of 0.798324 on 1 procs for 547 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.063201759 -515.065960037 -515.065960037 Force two-norm initial, final = 0.780711 2.01034e-06 Force max component initial, final = 0.717016 1.79031e-06 Final line search alpha, max atom move = 1 1.79031e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64915 | 0.64915 | 0.64915 | 0.0 | 81.31 Neigh | 0.045208 | 0.045208 | 0.045208 | 0.0 | 5.66 Comm | 0.034999 | 0.034999 | 0.034999 | 0.0 | 4.38 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.07 Other | | 0.06833 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573386 -515.13107 -515.13107 -329.21104 239.94012 -63.641034 -1163.9322 -515.13107 0 573400 -515.13449 -515.13449 122.98201 223.88645 194.22062 -49.161048 -515.13449 0 573500 -515.1353 -515.1353 -27.709298 -17.170849 15.166822 -81.123868 -515.1353 0 573600 -515.13538 -515.13538 -3.7352016 18.304113 -12.822532 -16.687185 -515.13538 0 573700 -515.13538 -515.13538 2.2954856 3.9483252 -0.69846392 3.6365956 -515.13538 0 573800 -515.13539 -515.13539 0.010773756 -0.35734781 0.17191556 0.21775351 -515.13539 0 573900 -515.13539 -515.13539 -0.076131496 0.004817388 -0.23473693 0.0015250498 -515.13539 0 574000 -515.13539 -515.13539 0.20478862 0.0526941 0.40545238 0.15621938 -515.13539 0 574100 -515.13539 -515.13539 0.033282558 0.085737972 0.17367338 -0.15956367 -515.13539 0 574200 -515.13539 -515.13539 0.00015288828 9.988302e-05 0.00022100954 0.00013777228 -515.13539 0 574238 -515.13539 -515.13539 0.00012130334 0.00015423289 9.9145228e-05 0.00011053189 -515.13539 0 Loop time of 1.07511 on 1 procs for 852 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.131071719 -515.135386058 -515.135386058 Force two-norm initial, final = 0.982287 1.69632e-07 Force max component initial, final = 0.921543 1.22064e-07 Final line search alpha, max atom move = 1 1.22064e-07 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87572 | 0.87572 | 0.87572 | 0.0 | 81.45 Neigh | 0.081925 | 0.081925 | 0.081925 | 0.0 | 7.62 Comm | 0.032525 | 0.032525 | 0.032525 | 0.0 | 3.03 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.08 Other | | 0.08391 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 147 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574238 -515.21399 -515.21399 -468.13398 93.269262 -88.134329 -1409.5369 -515.21399 0 574300 -515.21994 -515.21994 -4.6134508 15.166178 -46.992976 17.986445 -515.21994 0 574400 -515.22008 -515.22008 -1.8482473 -0.84787599 1.5003936 -6.1972596 -515.22008 0 574500 -515.22008 -515.22008 0.15961959 0.82883476 0.20228888 -0.55226486 -515.22008 0 574600 -515.22008 -515.22008 -0.070278282 -0.01055555 -0.12390177 -0.076377526 -515.22008 0 574700 -515.22008 -515.22008 -0.090254249 -0.15770432 -0.021149895 -0.091908535 -515.22008 0 574800 -515.22008 -515.22008 -0.021977019 0.00079164225 -0.046816311 -0.019906388 -515.22008 0 574900 -515.22008 -515.22008 -0.0052389854 -0.001126634 -0.0094807051 -0.0051096172 -515.22008 0 575000 -515.22008 -515.22008 4.2391381e-07 -1.4415905e-07 1.711083e-06 -2.9518257e-07 -515.22008 0 575100 -515.22008 -515.22008 -2.1021464e-08 -6.3932224e-08 3.2386859e-08 -3.1519026e-08 -515.22008 0 575187 -515.22008 -515.22008 -6.9434899e-09 -5.5115873e-09 -7.5783728e-09 -7.7405098e-09 -515.22008 0 Loop time of 2.11651 on 1 procs for 949 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.213988034 -515.22008267 -515.22008267 Force two-norm initial, final = 1.16537 1.08406e-11 Force max component initial, final = 1.11566 6.12703e-12 Final line search alpha, max atom move = 1 6.12703e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7862 | 1.7862 | 1.7862 | 0.0 | 84.39 Neigh | 0.09025 | 0.09025 | 0.09025 | 0.0 | 4.26 Comm | 0.065361 | 0.065361 | 0.065361 | 0.0 | 3.09 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.05 Other | | 0.1735 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25061 ave 25061 max 25061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25061 Ave neighs/atom = 216.043 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575187 -515.31258 -515.31258 -483.85448 105.73243 -83.552608 -1473.7432 -515.31258 0 575200 -515.31817 -515.31817 -0.85837254 -69.438223 -37.335063 104.19817 -515.31817 0 575300 -515.31952 -515.31952 -8.4978448 -37.68526 8.4994907 3.6922352 -515.31952 0 575400 -515.31953 -515.31953 2.6906445 -0.84317893 7.2096276 1.7054848 -515.31953 0 575500 -515.31953 -515.31953 1.0784108 2.5706573 0.062615129 0.60196002 -515.31953 0 575600 -515.31953 -515.31953 0.092457433 0.15687321 -0.18708343 0.30758253 -515.31953 0 575700 -515.31953 -515.31953 -0.050102665 0.015050576 -0.10833038 -0.057028192 -515.31953 0 575800 -515.31953 -515.31953 0.0014138736 -0.026525823 -0.0057715709 0.036539015 -515.31953 0 575809 -515.31953 -515.31953 -0.0010926601 0.032179487 -0.040286577 0.00482911 -515.31953 0 Loop time of 0.855751 on 1 procs for 622 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.312582531 -515.319534426 -515.319534426 Force two-norm initial, final = 1.22074 4.49163e-05 Force max component initial, final = 1.16598 3.18603e-05 Final line search alpha, max atom move = 1 3.18603e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68942 | 0.68942 | 0.68942 | 0.0 | 80.56 Neigh | 0.06015 | 0.06015 | 0.06015 | 0.0 | 7.03 Comm | 0.024727 | 0.024727 | 0.024727 | 0.0 | 2.89 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.08 Other | | 0.08061 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575809 -515.4224 -515.4224 -463.42138 96.075412 -59.16977 -1427.1698 -515.4224 0 575900 -515.42931 -515.42931 6.3759573 10.947496 10.433995 -2.2536191 -515.42931 0 576000 -515.42932 -515.42932 3.5312773 7.2285513 -0.48720751 3.8524882 -515.42932 0 576100 -515.42932 -515.42932 0.13860603 -0.048336898 0.70204004 -0.23788507 -515.42932 0 576200 -515.42932 -515.42932 -0.24313456 -0.22952175 -0.31942443 -0.1804575 -515.42932 0 576300 -515.42932 -515.42932 -0.031579996 -0.067106209 -0.076239644 0.048605864 -515.42932 0 576400 -515.42932 -515.42932 -0.003949405 0.022299345 -0.013293864 -0.020853696 -515.42932 0 576459 -515.42932 -515.42932 0.036327691 0.024361103 0.01962387 0.064998101 -515.42932 0 Loop time of 0.797844 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.422400502 -515.429319063 -515.429319063 Force two-norm initial, final = 1.18596 6.11318e-05 Force max component initial, final = 1.12864 5.14067e-05 Final line search alpha, max atom move = 1 5.14067e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67373 | 0.67373 | 0.67373 | 0.0 | 84.44 Neigh | 0.034947 | 0.034947 | 0.034947 | 0.0 | 4.38 Comm | 0.023205 | 0.023205 | 0.023205 | 0.0 | 2.91 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.08 Other | | 0.06516 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576459 -515.53559 -515.53559 -354.29819 224.72206 1.6741971 -1289.2908 -515.53559 0 576500 -515.5412 -515.5412 1.2442927 2.9081625 21.837662 -21.012946 -515.5412 0 576600 -515.5415 -515.5415 3.3539742 13.952869 0.022441634 -3.9133884 -515.5415 0 576700 -515.5415 -515.5415 2.1091318 0.20470924 4.4517256 1.6709606 -515.5415 0 576800 -515.5415 -515.5415 0.40861862 0.26805974 0.13397378 0.82382233 -515.5415 0 576900 -515.5415 -515.5415 0.033957951 -0.018817968 -0.0093447534 0.13003658 -515.5415 0 576952 -515.5415 -515.5415 -0.021957351 -0.030860915 -0.0018710525 -0.033140086 -515.5415 0 Loop time of 0.628147 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.535589502 -515.541498225 -515.541498225 Force two-norm initial, final = 1.08695 3.85834e-05 Force max component initial, final = 1.01919 2.62013e-05 Final line search alpha, max atom move = 1 2.62013e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51938 | 0.51938 | 0.51938 | 0.0 | 82.69 Neigh | 0.038854 | 0.038854 | 0.038854 | 0.0 | 6.19 Comm | 0.018642 | 0.018642 | 0.018642 | 0.0 | 2.97 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.08 Other | | 0.05061 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576952 -515.64139 -515.64139 -260.82472 241.65512 68.23153 -1092.3608 -515.64139 0 577000 -515.64557 -515.64557 5.7430168 0.48376805 9.2261674 7.5191148 -515.64557 0 577100 -515.64574 -515.64574 1.1285842 -0.38920692 1.0223413 2.7526184 -515.64574 0 577200 -515.64575 -515.64575 0.83531034 -0.80721858 3.4124612 -0.099311661 -515.64575 0 577300 -515.64575 -515.64575 -0.39544277 0.070825718 -1.0106568 -0.24649721 -515.64575 0 577400 -515.64575 -515.64575 0.00054210532 0.0041386245 -0.0017286796 -0.00078362896 -515.64575 0 577485 -515.64575 -515.64575 -6.3856351e-06 -3.257148e-05 1.0680259e-06 1.2346549e-05 -515.64575 0 Loop time of 0.789634 on 1 procs for 533 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.641388524 -515.645745385 -515.645745385 Force two-norm initial, final = 0.932338 2.9598e-08 Force max component initial, final = 0.863256 2.57302e-08 Final line search alpha, max atom move = 1 2.57302e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67349 | 0.67349 | 0.67349 | 0.0 | 85.29 Neigh | 0.041564 | 0.041564 | 0.041564 | 0.0 | 5.26 Comm | 0.020136 | 0.020136 | 0.020136 | 0.0 | 2.55 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.07 Other | | 0.05377 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577485 -515.72747 -515.72747 -231.8425 76.196038 87.322013 -859.04556 -515.72747 0 577500 -515.72981 -515.72981 223.52324 357.59618 112.50206 200.47146 -515.72981 0 577600 -515.73017 -515.73017 0.010820547 -1.6081888 7.2553867 -5.6147362 -515.73017 0 577700 -515.73018 -515.73018 -0.10289478 -0.27636902 -0.25642406 0.22410874 -515.73018 0 577800 -515.73018 -515.73018 0.002201444 0.0006344621 0.00077731148 0.0051925585 -515.73018 0 577900 -515.73018 -515.73018 4.6669971e-06 -0.00035851376 0.00019913681 0.00017337793 -515.73018 0 578000 -515.73018 -515.73018 8.6059657e-09 2.24378e-08 1.5300938e-09 1.8500035e-09 -515.73018 0 578062 -515.73018 -515.73018 -2.2663266e-10 -3.252599e-09 3.3576984e-09 -7.8499735e-10 -515.73018 0 Loop time of 0.73131 on 1 procs for 577 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.727471874 -515.730181071 -515.730181071 Force two-norm initial, final = 0.722306 9.48167e-12 Force max component initial, final = 0.67873 2.65238e-12 Final line search alpha, max atom move = 1 2.65238e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6001 | 0.6001 | 0.6001 | 0.0 | 82.06 Neigh | 0.050234 | 0.050234 | 0.050234 | 0.0 | 6.87 Comm | 0.022202 | 0.022202 | 0.022202 | 0.0 | 3.04 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.08 Other | | 0.05803 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578062 -515.78434 -515.78434 -159.93101 9.8670677 82.295071 -571.95518 -515.78434 0 578100 -515.7854 -515.7854 15.545217 20.319264 18.813911 7.5024759 -515.7854 0 578200 -515.78545 -515.78545 2.5832941 5.6998309 -4.519038 6.5690893 -515.78545 0 578300 -515.78545 -515.78545 -0.8118471 -1.0422564 1.0896642 -2.4829491 -515.78545 0 578400 -515.78545 -515.78545 -0.31401789 -0.060921955 -0.86185714 -0.019274588 -515.78545 0 578500 -515.78546 -515.78546 0.002022246 -0.020011717 -0.011853899 0.037932354 -515.78546 0 578600 -515.78546 -515.78546 0.0030502756 0.0026770167 0.0031030612 0.003370749 -515.78546 0 578700 -515.78546 -515.78546 6.5010843e-07 3.8461575e-06 3.1501417e-06 -5.0459739e-06 -515.78546 0 578800 -515.78546 -515.78546 9.3267986e-08 -4.5846593e-09 4.1759269e-08 2.4262935e-07 -515.78546 0 578886 -515.78546 -515.78546 -4.9584671e-09 -1.5912801e-08 2.4192789e-08 -2.3155389e-08 -515.78546 0 Loop time of 1.02433 on 1 procs for 824 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.784336394 -515.785455006 -515.785455006 Force two-norm initial, final = 0.479328 3.08793e-11 Force max component initial, final = 0.451819 1.91084e-11 Final line search alpha, max atom move = 1 1.91084e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88132 | 0.88132 | 0.88132 | 0.0 | 86.04 Neigh | 0.031531 | 0.031531 | 0.031531 | 0.0 | 3.08 Comm | 0.028651 | 0.028651 | 0.028651 | 0.0 | 2.80 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.08 Other | | 0.08179 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578886 -515.80733 -515.80733 -23.242395 -53.362773 163.0818 -179.44621 -515.80733 0 578900 -515.80744 -515.80744 0.7454858 -20.48562 36.146128 -13.42405 -515.80744 0 579000 -515.80746 -515.80746 -1.420097 -1.7513745 -0.67379839 -1.8351181 -515.80746 0 579100 -515.80746 -515.80746 -0.2653028 -0.22874376 -0.086159207 -0.48100542 -515.80746 0 579200 -515.80746 -515.80746 -0.0014319709 -0.011525249 0.037724999 -0.030495663 -515.80746 0 579300 -515.80746 -515.80746 -0.018471298 -0.041613814 -0.029909048 0.016108968 -515.80746 0 579400 -515.80746 -515.80746 -3.3841157e-06 1.932306e-05 -8.9465697e-06 -2.0528838e-05 -515.80746 0 579500 -515.80746 -515.80746 1.92172e-07 -4.062876e-07 6.8071912e-07 3.0208449e-07 -515.80746 0 579529 -515.80746 -515.80746 9.2134304e-09 1.8496787e-08 1.6631464e-08 -7.4879595e-09 -515.80746 0 Loop time of 0.755985 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.807332723 -515.80745944 -515.80745944 Force two-norm initial, final = 0.201992 5.56658e-11 Force max component initial, final = 0.141738 1.461e-11 Final line search alpha, max atom move = 1 1.461e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65842 | 0.65842 | 0.65842 | 0.0 | 87.09 Neigh | 0.012385 | 0.012385 | 0.012385 | 0.0 | 1.64 Comm | 0.021201 | 0.021201 | 0.021201 | 0.0 | 2.80 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.08 Other | | 0.06321 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579529 -515.7957 -515.7957 99.649223 -134.19637 244.64355 188.50049 -515.7957 0 579600 -515.79591 -515.79591 14.181452 10.646206 22.297965 9.6001829 -515.79591 0 579700 -515.79591 -515.79591 0.25037197 2.2738233 -0.43482907 -1.0878783 -515.79591 0 579800 -515.79591 -515.79591 0.011826319 0.0081589057 0.042954959 -0.015634907 -515.79591 0 579900 -515.79591 -515.79591 3.3012763e-05 3.9856779e-05 5.8085078e-06 5.3373003e-05 -515.79591 0 580000 -515.79591 -515.79591 1.2871082e-07 1.4381072e-07 1.0868821e-07 1.3363352e-07 -515.79591 0 580100 -515.79591 -515.79591 4.9174942e-09 3.4664382e-08 -4.4943966e-09 -1.5417503e-08 -515.79591 0 580137 -515.79591 -515.79591 -3.6029654e-09 -4.0250433e-09 -3.1492822e-09 -3.6345707e-09 -515.79591 0 Loop time of 0.811555 on 1 procs for 608 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.79570165 -515.795913978 -515.795913978 Force two-norm initial, final = 0.274285 5.5666e-12 Force max component initial, final = 0.193232 3.17969e-12 Final line search alpha, max atom move = 1 3.17969e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69637 | 0.69637 | 0.69637 | 0.0 | 85.81 Neigh | 0.017853 | 0.017853 | 0.017853 | 0.0 | 2.20 Comm | 0.033705 | 0.033705 | 0.033705 | 0.0 | 4.15 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.08 Other | | 0.06279 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580137 -515.75397 -515.75397 114.75184 -347.32394 250.02813 441.55134 -515.75397 0 580200 -515.75486 -515.75486 -1.442339 -5.8249359 2.4146764 -0.91675743 -515.75486 0 580300 -515.75487 -515.75487 -4.636 -5.5658014 -5.1588389 -3.1833598 -515.75487 0 580400 -515.75487 -515.75487 0.039666561 0.021077104 0.171017 -0.07309442 -515.75487 0 580500 -515.75487 -515.75487 0.040083012 0.00090678852 0.0356842 0.083658047 -515.75487 0 580580 -515.75487 -515.75487 4.4495078e-06 6.0345298e-05 -5.6300903e-05 9.304129e-06 -515.75487 0 Loop time of 0.58105 on 1 procs for 443 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.753971866 -515.754871087 -515.754871087 Force two-norm initial, final = 0.50572 1.35448e-07 Force max component initial, final = 0.348781 4.76799e-08 Final line search alpha, max atom move = 1 4.76799e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48644 | 0.48644 | 0.48644 | 0.0 | 83.72 Neigh | 0.030993 | 0.030993 | 0.030993 | 0.0 | 5.33 Comm | 0.016931 | 0.016931 | 0.016931 | 0.0 | 2.91 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.08 Other | | 0.04612 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580580 -515.69105 -515.69105 86.748118 -562.19742 192.51231 629.92946 -515.69105 0 580600 -515.6926 -515.6926 15.230234 17.559737 16.885345 11.245619 -515.6926 0 580700 -515.69274 -515.69274 1.1896304 1.3408682 0.80471034 1.4233126 -515.69274 0 580800 -515.69274 -515.69274 1.2121899 0.87838161 0.17034818 2.5878399 -515.69274 0 580900 -515.69274 -515.69274 -0.028831411 0.91421529 -0.014987943 -0.98572158 -515.69274 0 581000 -515.69274 -515.69274 -0.048353924 -0.3671317 0.22306029 -0.0009903551 -515.69274 0 581100 -515.69274 -515.69274 -0.2272309 -0.3599001 0.010476509 -0.3322691 -515.69274 0 581200 -515.69274 -515.69274 -0.0040209111 -0.0065670896 -0.0013607589 -0.0041348848 -515.69274 0 581300 -515.69274 -515.69274 -0.00018633631 -0.00042077596 0.0028033346 -0.0029415676 -515.69274 0 581400 -515.69274 -515.69274 1.8673206e-07 1.3628828e-07 2.3843372e-07 1.8547418e-07 -515.69274 0 581500 -515.69274 -515.69274 -3.7919464e-08 -8.6878628e-08 -1.1248146e-09 -2.575495e-08 -515.69274 0 581523 -515.69274 -515.69274 2.5509858e-09 1.670679e-08 8.5213495e-10 -9.9059675e-09 -515.69274 0 Loop time of 1.51951 on 1 procs for 943 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.691046291 -515.692737684 -515.692737684 Force two-norm initial, final = 0.710755 1.5694e-11 Force max component initial, final = 0.497622 1.32024e-11 Final line search alpha, max atom move = 1 1.32024e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3645 | 1.3645 | 1.3645 | 0.0 | 89.80 Neigh | 0.02667 | 0.02667 | 0.02667 | 0.0 | 1.76 Comm | 0.032493 | 0.032493 | 0.032493 | 0.0 | 2.14 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.06 Other | | 0.09471 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581523 -515.61746 -515.61746 168.61976 -485.06814 211.36767 779.55975 -515.61746 0 581600 -515.61979 -515.61979 -40.378039 -59.720122 -33.629321 -27.784675 -515.61979 0 581700 -515.61982 -515.61982 1.1590796 0.90804208 0.096698671 2.4724981 -515.61982 0 581800 -515.61982 -515.61982 1.2922781 1.6326391 0.83024747 1.4139478 -515.61982 0 581900 -515.61982 -515.61982 0.053934345 -0.13738336 -0.15455174 0.45373814 -515.61982 0 582000 -515.61982 -515.61982 -0.01637389 -0.022102392 -0.0087729262 -0.018246351 -515.61982 0 582100 -515.61982 -515.61982 -0.00037886385 0.00061432557 -0.00060656907 -0.0011443481 -515.61982 0 582120 -515.61982 -515.61982 -2.428067e-07 -3.2631267e-05 5.8606876e-06 2.6042159e-05 -515.61982 0 Loop time of 1.0711 on 1 procs for 597 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.617459161 -515.619816184 -515.619816184 Force two-norm initial, final = 0.778736 7.88324e-08 Force max component initial, final = 0.615875 2.57892e-08 Final line search alpha, max atom move = 1 2.57892e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85866 | 0.85866 | 0.85866 | 0.0 | 80.17 Neigh | 0.085442 | 0.085442 | 0.085442 | 0.0 | 7.98 Comm | 0.024365 | 0.024365 | 0.024365 | 0.0 | 2.27 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.07 Other | | 0.1018 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582120 -515.54235 -515.54235 208.05899 -370.8565 144.14394 850.88955 -515.54235 0 582200 -515.54491 -515.54491 19.85793 -9.4070469 26.668368 42.312469 -515.54491 0 582300 -515.54491 -515.54491 -1.5708149 -0.8932896 -3.2552368 -0.56391841 -515.54491 0 582400 -515.54491 -515.54491 2.2185874 4.1229583 2.3762856 0.15651823 -515.54491 0 582500 -515.54491 -515.54491 -0.033839371 0.022349864 -0.061149352 -0.062718624 -515.54491 0 582600 -515.54491 -515.54491 -0.058370745 -0.068828085 -0.06950057 -0.036783578 -515.54491 0 582700 -515.54491 -515.54491 -0.0029524903 -0.004289335 -0.0038123459 -0.00075579009 -515.54491 0 582800 -515.54491 -515.54491 -0.00019817677 -0.00042350933 -0.00029165735 0.00012063638 -515.54491 0 582900 -515.54491 -515.54491 -2.5145308e-08 1.1669192e-07 -2.9086189e-07 9.8734046e-08 -515.54491 0 583000 -515.54491 -515.54491 5.0549464e-08 5.931289e-08 4.5393001e-08 4.6942502e-08 -515.54491 0 583100 -515.54491 -515.54491 -1.0809968e-08 -1.9015849e-08 1.3948443e-08 -2.7362497e-08 -515.54491 0 583200 -515.54491 -515.54491 -6.4400897e-08 -3.2229572e-08 -1.1433761e-07 -4.6635508e-08 -515.54491 0 583254 -515.54491 -515.54491 8.6938622e-10 1.3228877e-09 1.6780256e-09 -3.9275466e-10 -515.54491 0 Loop time of 1.67157 on 1 procs for 1134 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.542347219 -515.544913793 -515.544913793 Force two-norm initial, final = 0.779209 2.44399e-12 Force max component initial, final = 0.672321 1.32602e-12 Final line search alpha, max atom move = 1 1.32602e-12 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4241 | 1.4241 | 1.4241 | 0.0 | 85.20 Neigh | 0.036852 | 0.036852 | 0.036852 | 0.0 | 2.20 Comm | 0.047107 | 0.047107 | 0.047107 | 0.0 | 2.82 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.02 Modify | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 0.08 Other | | 0.1618 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583254 -515.47222 -515.47222 172.2849 -426.98136 119.42727 824.4088 -515.47222 0 583300 -515.47441 -515.47441 -21.102898 -28.767715 -48.286585 13.745606 -515.47441 0 583400 -515.47447 -515.47447 -0.16833815 -0.36474412 0.46171341 -0.60198373 -515.47447 0 583500 -515.47447 -515.47447 -0.021128263 -0.068169638 -0.052300487 0.057085335 -515.47447 0 583600 -515.47447 -515.47447 0.0001670176 -0.0048844731 0.0038395466 0.0015459793 -515.47447 0 583700 -515.47447 -515.47447 -2.8786145e-07 -2.4448906e-07 -3.4576281e-07 -2.7333248e-07 -515.47447 0 583800 -515.47447 -515.47447 -1.9037251e-09 -1.4061594e-09 -4.1339977e-09 -1.7101828e-10 -515.47447 0 583900 -515.47447 -515.47447 -5.1384987e-09 -4.7669551e-09 -9.3841579e-09 -1.264383e-09 -515.47447 0 583952 -515.47447 -515.47447 7.5701348e-11 2.2220887e-09 -4.5055603e-10 -1.5444287e-09 -515.47447 0 Loop time of 1.33697 on 1 procs for 698 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.472215531 -515.474473099 -515.474473099 Force two-norm initial, final = 0.771656 2.70844e-12 Force max component initial, final = 0.651512 1.75665e-12 Final line search alpha, max atom move = 1 1.75665e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1353 | 1.1353 | 1.1353 | 0.0 | 84.92 Neigh | 0.043443 | 0.043443 | 0.043443 | 0.0 | 3.25 Comm | 0.057662 | 0.057662 | 0.057662 | 0.0 | 4.31 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.06 Other | | 0.09961 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583952 -515.40995 -515.40995 177.38244 -352.43816 128.21341 756.37209 -515.40995 0 584000 -515.41164 -515.41164 33.873971 117.14952 -25.355212 9.8276001 -515.41164 0 584100 -515.41172 -515.41172 -0.47471223 0.036088671 -0.55494063 -0.90528472 -515.41172 0 584200 -515.41172 -515.41172 -0.014816614 0.21593317 -0.44208923 0.18170621 -515.41172 0 584300 -515.41172 -515.41172 0.0022060589 0.081452211 0.016630328 -0.091464362 -515.41172 0 584400 -515.41172 -515.41172 -0.078837166 -0.093985881 0.18644907 -0.32897468 -515.41172 0 584484 -515.41172 -515.41172 -0.080758686 -0.058511531 -0.11129562 -0.072468909 -515.41172 0 Loop time of 0.927176 on 1 procs for 532 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.409950169 -515.411722826 -515.411722826 Force two-norm initial, final = 0.694144 0.000119215 Force max component initial, final = 0.597834 8.79768e-05 Final line search alpha, max atom move = 1 8.79768e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75574 | 0.75574 | 0.75574 | 0.0 | 81.51 Neigh | 0.070923 | 0.070923 | 0.070923 | 0.0 | 7.65 Comm | 0.019099 | 0.019099 | 0.019099 | 0.0 | 2.06 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.06 Other | | 0.08077 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25089 ave 25089 max 25089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25089 Ave neighs/atom = 216.284 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584484 -515.359 -515.359 188.84552 -211.96351 127.37694 651.12312 -515.359 0 584500 -515.36003 -515.36003 -5.1973527 7.0946153 3.6875797 -26.374253 -515.36003 0 584600 -515.3602 -515.3602 6.7578522 6.6166234 4.9056358 8.7512975 -515.3602 0 584700 -515.3602 -515.3602 -1.4617128 -2.1082074 -1.4436495 -0.83328146 -515.3602 0 584800 -515.3602 -515.3602 0.32933848 0.1225154 1.1322646 -0.26676457 -515.3602 0 584862 -515.3602 -515.3602 0.039294774 0.04798517 -0.077550471 0.14744962 -515.3602 0 Loop time of 0.583771 on 1 procs for 378 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.359001459 -515.360204291 -515.360204291 Force two-norm initial, final = 0.571629 0.000144312 Force max component initial, final = 0.514724 0.000116555 Final line search alpha, max atom move = 1 0.000116555 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48086 | 0.48086 | 0.48086 | 0.0 | 82.37 Neigh | 0.025282 | 0.025282 | 0.025282 | 0.0 | 4.33 Comm | 0.014979 | 0.014979 | 0.014979 | 0.0 | 2.57 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.07 Other | | 0.06215 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584862 -515.32159 -515.32159 191.52272 -71.198673 126.77773 518.9891 -515.32159 0 584900 -515.32221 -515.32221 -2.0645846 -0.99629249 -0.63644451 -4.5610168 -515.32221 0 585000 -515.32226 -515.32226 -1.1924118 -2.1297549 -1.4364269 -0.011053548 -515.32226 0 585100 -515.32226 -515.32226 -0.2362085 -0.053543068 -0.087844513 -0.56723793 -515.32226 0 585200 -515.32226 -515.32226 -0.14727649 -0.15171511 -0.095144566 -0.19496981 -515.32226 0 585300 -515.32226 -515.32226 -5.3681148e-05 0.00047601565 -0.0009177393 0.0002806802 -515.32226 0 585400 -515.32226 -515.32226 -8.1406468e-08 5.4226043e-07 8.9087676e-07 -1.6773566e-06 -515.32226 0 585500 -515.32226 -515.32226 -1.1363709e-08 3.7176955e-08 -2.1316637e-08 -4.9951446e-08 -515.32226 0 585600 -515.32226 -515.32226 -6.2179963e-09 -6.2402713e-09 -3.278354e-10 -1.2085882e-08 -515.32226 0 585608 -515.32226 -515.32226 2.694689e-09 7.6132576e-09 1.8639057e-09 -1.3930963e-09 -515.32226 0 Loop time of 1.23374 on 1 procs for 746 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.321590658 -515.322259066 -515.322259066 Force two-norm initial, final = 0.439955 6.52243e-12 Force max component initial, final = 0.410333 6.02045e-12 Final line search alpha, max atom move = 1 6.02045e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0232 | 1.0232 | 1.0232 | 0.0 | 82.93 Neigh | 0.012754 | 0.012754 | 0.012754 | 0.0 | 1.03 Comm | 0.045249 | 0.045249 | 0.045249 | 0.0 | 3.67 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.07 Other | | 0.1514 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585608 -515.29889 -515.29889 189.14081 68.700719 124.67178 374.04992 -515.29889 0 585700 -515.29916 -515.29916 9.7634946 14.929382 4.5604593 9.8006426 -515.29916 0 585800 -515.29916 -515.29916 0.60025747 0.77104395 1.2474537 -0.21772528 -515.29916 0 585900 -515.29916 -515.29916 0.37314504 -0.54470819 0.47695066 1.1871927 -515.29916 0 586000 -515.29916 -515.29916 -0.48603643 -0.5940913 -0.46304309 -0.40097491 -515.29916 0 586100 -515.29916 -515.29916 -0.0069917641 -0.012186301 -0.011706819 0.0029178283 -515.29916 0 586200 -515.29916 -515.29916 -0.00026320909 3.1091057e-05 -0.00036872489 -0.00045199345 -515.29916 0 586204 -515.29916 -515.29916 0.00018942631 0.00031306173 1.455795e-05 0.00024065924 -515.29916 0 Loop time of 0.988293 on 1 procs for 596 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.298892463 -515.299164898 -515.299164898 Force two-norm initial, final = 0.322644 3.16971e-07 Force max component initial, final = 0.295781 2.47585e-07 Final line search alpha, max atom move = 1 2.47585e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80957 | 0.80957 | 0.80957 | 0.0 | 81.92 Neigh | 0.071097 | 0.071097 | 0.071097 | 0.0 | 7.19 Comm | 0.022564 | 0.022564 | 0.022564 | 0.0 | 2.28 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.07 Other | | 0.08428 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586204 -515.29197 -515.29197 125.83193 122.06661 41.759295 213.66987 -515.29197 0 586300 -515.29203 -515.29203 -1.2238454 -2.4941749 -0.56559416 -0.6117672 -515.29203 0 586400 -515.29203 -515.29203 0.015910477 -0.099732901 0.28325611 -0.13579178 -515.29203 0 586500 -515.29203 -515.29203 0.060844737 0.015901801 -0.070502721 0.23713513 -515.29203 0 586531 -515.29203 -515.29203 0.019899145 0.12942141 -0.02673293 -0.042991049 -515.29203 0 Loop time of 0.419549 on 1 procs for 327 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.291971048 -515.292025521 -515.292025521 Force two-norm initial, final = 0.198452 0.000110855 Force max component initial, final = 0.168983 0.000102359 Final line search alpha, max atom move = 1 0.000102359 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36037 | 0.36037 | 0.36037 | 0.0 | 85.89 Neigh | 0.0091431 | 0.0091431 | 0.0091431 | 0.0 | 2.18 Comm | 0.012452 | 0.012452 | 0.012452 | 0.0 | 2.97 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.09 Other | | 0.03715 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586531 -515.30033 -515.30033 79.27231 185.92484 -37.282009 89.174095 -515.30033 0 586600 -515.30041 -515.30041 -1.4424832 -2.0786662 -0.66646093 -1.5823224 -515.30041 0 586700 -515.30041 -515.30041 -0.10297899 -0.11022535 -0.11290567 -0.085805967 -515.30041 0 586800 -515.30041 -515.30041 0.0046010504 0.01840455 0.00088346289 -0.0054848622 -515.30041 0 586900 -515.30041 -515.30041 5.6122116e-05 -2.8031475e-06 9.3655076e-06 0.00016180399 -515.30041 0 587000 -515.30041 -515.30041 2.4303154e-08 -3.9333987e-08 3.6297817e-08 7.5945633e-08 -515.30041 0 587100 -515.30041 -515.30041 -4.1313953e-09 -2.688845e-08 -3.004351e-10 1.47947e-08 -515.30041 0 587186 -515.30041 -515.30041 -5.408215e-09 -1.9523036e-08 -6.7101793e-09 1.000857e-08 -515.30041 0 Loop time of 0.847491 on 1 procs for 655 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.300333041 -515.300413771 -515.300413771 Force two-norm initial, final = 0.172698 2.03614e-11 Force max component initial, final = 0.147052 1.54408e-11 Final line search alpha, max atom move = 1 1.54408e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74392 | 0.74392 | 0.74392 | 0.0 | 87.78 Neigh | 0.0028634 | 0.0028634 | 0.0028634 | 0.0 | 0.34 Comm | 0.023871 | 0.023871 | 0.023871 | 0.0 | 2.82 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.08 Other | | 0.07596 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587186 -515.32265 -515.32265 24.459186 245.01208 -42.819554 -128.81497 -515.32265 0 587200 -515.32298 -515.32298 3.9319073 -18.982483 22.165548 8.612656 -515.32298 0 587300 -515.32301 -515.32301 -4.1024204 -2.7446281 -10.03925 0.47661711 -515.32301 0 587400 -515.32301 -515.32301 -0.54131294 0.069096472 -0.23497779 -1.4580575 -515.32301 0 587500 -515.32301 -515.32301 0.05584318 0.45417129 -0.48119447 0.19455273 -515.32301 0 587600 -515.32301 -515.32301 -0.14691433 -0.15142105 0.7672817 -1.0566036 -515.32301 0 587700 -515.32301 -515.32301 -0.005078338 -0.0048133657 0.031213504 -0.041635153 -515.32301 0 587800 -515.32301 -515.32301 -0.007778424 -0.002997113 -0.0090240395 -0.011314119 -515.32301 0 587900 -515.32301 -515.32301 1.314261e-05 -0.0006123926 -0.00021831908 0.00087013951 -515.32301 0 588000 -515.32301 -515.32301 8.4163748e-08 7.7555983e-07 -3.6447638e-08 -4.8662095e-07 -515.32301 0 588019 -515.32301 -515.32301 -8.7981511e-08 -8.690385e-08 -9.4246966e-08 -8.2793716e-08 -515.32301 0 Loop time of 1.09917 on 1 procs for 833 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.322653286 -515.323008098 -515.323008098 Force two-norm initial, final = 0.240859 1.32095e-10 Force max component initial, final = 0.193792 7.45466e-11 Final line search alpha, max atom move = 1 7.45466e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95891 | 0.95891 | 0.95891 | 0.0 | 87.24 Neigh | 0.012403 | 0.012403 | 0.012403 | 0.0 | 1.13 Comm | 0.03071 | 0.03071 | 0.03071 | 0.0 | 2.79 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.08 Other | | 0.09602 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588019 -515.35807 -515.35807 -98.275035 222.75914 -67.186132 -450.39811 -515.35807 0 588100 -515.35909 -515.35909 22.634688 -1.9306727 20.97882 48.855917 -515.35909 0 588200 -515.35912 -515.35912 -0.93793555 -4.8600372 1.6232498 0.42298077 -515.35912 0 588300 -515.35912 -515.35912 -3.836274 3.3067966 -9.1488761 -5.6667426 -515.35912 0 588400 -515.35912 -515.35912 1.8888288 -0.06158398 1.2855241 4.4425463 -515.35912 0 588500 -515.35912 -515.35912 -0.46608063 -1.4242024 0.90232854 -0.87636808 -515.35912 0 588600 -515.35912 -515.35912 -1.1210692 -1.7290641 -0.57935508 -1.0547883 -515.35912 0 588700 -515.35912 -515.35912 0.19025517 0.59265954 -0.30528108 0.28338704 -515.35912 0 588800 -515.35912 -515.35912 0.018855033 0.12492222 -0.14009349 0.071736365 -515.35912 0 588900 -515.35912 -515.35912 0.039221512 0.0065584643 0.17055522 -0.059449148 -515.35912 0 589000 -515.35912 -515.35912 0.00073530971 0.003775322 -0.0010152153 -0.00055417751 -515.35912 0 589100 -515.35912 -515.35912 -0.00014466557 -0.00012320626 -0.00015430207 -0.00015648837 -515.35912 0 589200 -515.35912 -515.35912 7.6753039e-08 1.0049226e-06 1.6541834e-07 -9.4008182e-07 -515.35912 0 589300 -515.35912 -515.35912 -2.7020299e-08 -1.236148e-07 3.3548532e-08 9.0053709e-09 -515.35912 0 589400 -515.35912 -515.35912 2.1226222e-08 5.066236e-08 -2.4940546e-08 3.7956852e-08 -515.35912 0 589500 -515.35912 -515.35912 4.0639844e-10 3.4704234e-10 -2.6142216e-09 3.4863746e-09 -515.35912 0 589600 -515.35912 -515.35912 -4.2115309e-09 -7.4947889e-09 4.7855931e-09 -9.925397e-09 -515.35912 0 589658 -515.35912 -515.35912 9.6658314e-10 5.067993e-10 1.6804225e-09 7.1252763e-10 -515.35912 0 Loop time of 2.23875 on 1 procs for 1639 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.35807253 -515.359121408 -515.359121408 Force two-norm initial, final = 0.425271 1.99405e-12 Force max component initial, final = 0.356238 1.32898e-12 Final line search alpha, max atom move = 1 1.32898e-12 Iterations, force evaluations = 1639 3278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9215 | 1.9215 | 1.9215 | 0.0 | 85.83 Neigh | 0.063542 | 0.063542 | 0.063542 | 0.0 | 2.84 Comm | 0.062816 | 0.062816 | 0.062816 | 0.0 | 2.81 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.02 Modify | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 0.08 Other | | 0.1886 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 104 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589658 -515.40574 -515.40574 -168.08736 257.83666 -105.30113 -656.79763 -515.40574 0 589700 -515.40749 -515.40749 4.7738744 50.277391 -37.918884 1.9631164 -515.40749 0 589800 -515.40763 -515.40763 0.87116479 -3.0048084 17.86779 -12.249487 -515.40763 0 589900 -515.40764 -515.40764 1.3780595 0.23950932 -1.2953415 5.1900107 -515.40764 0 590000 -515.40764 -515.40764 -0.0034416697 0.0040679708 -0.024686732 0.010293752 -515.40764 0 590100 -515.40764 -515.40764 -1.9357256e-05 -0.00021318946 0.0001344433 2.0674398e-05 -515.40764 0 590200 -515.40764 -515.40764 -3.451279e-07 -8.5754626e-07 -1.351233e-08 -1.6432511e-07 -515.40764 0 590269 -515.40764 -515.40764 1.3736288e-08 -1.4392165e-08 4.9006515e-08 6.5945151e-09 -515.40764 0 Loop time of 0.854407 on 1 procs for 611 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.405735318 -515.407635956 -515.407635956 Force two-norm initial, final = 0.591796 4.25206e-11 Force max component initial, final = 0.519427 3.87497e-11 Final line search alpha, max atom move = 1 3.87497e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68396 | 0.68396 | 0.68396 | 0.0 | 80.05 Neigh | 0.072581 | 0.072581 | 0.072581 | 0.0 | 8.49 Comm | 0.026869 | 0.026869 | 0.026869 | 0.0 | 3.14 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.09 Other | | 0.07012 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 114 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590269 -515.46341 -515.46341 -215.67845 295.63644 -161.24044 -781.43135 -515.46341 0 590300 -515.46575 -515.46575 -4.7034517 15.041233 3.5060142 -32.657603 -515.46575 0 590400 -515.46591 -515.46591 -1.3745123 -2.1139352 -0.11247038 -1.8971314 -515.46591 0 590500 -515.46591 -515.46591 -0.058563265 1.1739562 -1.1268636 -0.22278238 -515.46591 0 590600 -515.46591 -515.46591 -0.38099994 0.068145923 -0.93829014 -0.2728556 -515.46591 0 590700 -515.46591 -515.46591 0.05666304 0.96654993 -0.032727838 -0.76383297 -515.46591 0 590800 -515.46591 -515.46591 -0.012754643 -0.054121708 0.051621566 -0.035763786 -515.46591 0 590900 -515.46591 -515.46591 0.0053626914 -0.0039227367 0.021964186 -0.0019533746 -515.46591 0 590994 -515.46591 -515.46591 -0.00060574859 -0.00042199933 -0.00079634585 -0.00059890059 -515.46591 0 Loop time of 0.935658 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.46341286 -515.465911577 -515.465911577 Force two-norm initial, final = 0.703786 1.0725e-06 Force max component initial, final = 0.617867 6.29536e-07 Final line search alpha, max atom move = 1 6.29536e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79773 | 0.79773 | 0.79773 | 0.0 | 85.26 Neigh | 0.028926 | 0.028926 | 0.028926 | 0.0 | 3.09 Comm | 0.027273 | 0.027273 | 0.027273 | 0.0 | 2.91 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.09 Other | | 0.08075 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590994 -515.52832 -515.52832 -224.7924 319.70092 -228.49075 -765.58736 -515.52832 0 591000 -515.53014 -515.53014 -86.896201 -50.114163 -176.21197 -34.362472 -515.53014 0 591100 -515.53099 -515.53099 -2.0496576 -2.0717395 -2.4615061 -1.6157272 -515.53099 0 591200 -515.531 -515.531 -0.059196784 1.5564235 -0.89486212 -0.83915174 -515.531 0 591300 -515.531 -515.531 -0.015216952 -0.84556926 0.57179088 0.22812752 -515.531 0 591400 -515.531 -515.531 0.83233837 1.3119514 0.50723427 0.67782944 -515.531 0 591500 -515.531 -515.531 -0.056045695 -0.074951614 -0.046618183 -0.046567289 -515.531 0 591537 -515.531 -515.531 0.0072632592 -0.0047578307 0.0078494729 0.018698136 -515.531 0 Loop time of 0.693719 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.528324614 -515.530996341 -515.530996341 Force two-norm initial, final = 0.714475 1.73021e-05 Force max component initial, final = 0.605191 1.4782e-05 Final line search alpha, max atom move = 1 1.4782e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57889 | 0.57889 | 0.57889 | 0.0 | 83.45 Neigh | 0.035591 | 0.035591 | 0.035591 | 0.0 | 5.13 Comm | 0.020771 | 0.020771 | 0.020771 | 0.0 | 2.99 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.08 Other | | 0.05772 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591537 -515.59436 -515.59436 -189.47914 392.83834 -255.31595 -705.95982 -515.59436 0 591600 -515.59667 -515.59667 12.201373 2.3795371 26.955967 7.2686159 -515.59667 0 591700 -515.59673 -515.59673 -0.055988461 2.8404064 -1.395002 -1.6133698 -515.59673 0 591800 -515.59673 -515.59673 -0.18800469 -0.22773542 -0.2254625 -0.11081615 -515.59673 0 591900 -515.59673 -515.59673 0.040452488 0.32711397 -0.11504722 -0.090709286 -515.59673 0 592000 -515.59673 -515.59673 -0.066761476 -0.047592492 -0.047489173 -0.10520276 -515.59673 0 592100 -515.59673 -515.59673 0.00080399274 0.0015654704 0.0012627105 -0.00041620269 -515.59673 0 592200 -515.59673 -515.59673 3.7811931e-07 1.6450808e-06 -1.8220391e-06 1.3113163e-06 -515.59673 0 592221 -515.59673 -515.59673 4.5960956e-06 3.5984653e-06 2.2054527e-06 7.9843689e-06 -515.59673 0 Loop time of 0.88225 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.594358737 -515.596733764 -515.596733764 Force two-norm initial, final = 0.701432 7.33694e-09 Force max component initial, final = 0.557912 6.31053e-09 Final line search alpha, max atom move = 1 6.31053e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74777 | 0.74777 | 0.74777 | 0.0 | 84.76 Neigh | 0.031445 | 0.031445 | 0.031445 | 0.0 | 3.56 Comm | 0.025753 | 0.025753 | 0.025753 | 0.0 | 2.92 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.08 Other | | 0.07639 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 53 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592221 -515.65397 -515.65397 -124.6266 419.65659 -238.28153 -555.25486 -515.65397 0 592300 -515.6556 -515.6556 -20.132527 -37.397819 -12.914241 -10.085521 -515.6556 0 592400 -515.65563 -515.65563 0.57780518 0.70682559 -2.0852337 3.1118237 -515.65563 0 592500 -515.65563 -515.65563 -0.76360875 -0.9465972 -0.66556917 -0.67865989 -515.65563 0 592600 -515.65563 -515.65563 0.091758193 0.59924217 0.21583109 -0.53979869 -515.65563 0 592700 -515.65563 -515.65563 4.7281856e-05 -0.0015569448 -0.0083086587 0.010007449 -515.65563 0 592800 -515.65563 -515.65563 -2.136462e-06 0.00044678687 -0.00048570204 3.2505791e-05 -515.65563 0 592900 -515.65563 -515.65563 2.7115812e-05 1.7613356e-05 5.2392033e-05 1.1342046e-05 -515.65563 0 593000 -515.65563 -515.65563 1.7899511e-08 1.033448e-07 -3.0698316e-08 -1.8947951e-08 -515.65563 0 593100 -515.65563 -515.65563 -5.9869144e-09 -3.2279041e-09 -1.1782113e-08 -2.9507259e-09 -515.65563 0 593200 -515.65563 -515.65563 5.3025322e-09 1.3261824e-08 6.4629227e-10 1.9994802e-09 -515.65563 0 593244 -515.65563 -515.65563 -6.6283363e-10 -1.2755711e-09 -1.0038826e-09 2.9095273e-10 -515.65563 0 Loop time of 1.3458 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.653972844 -515.655628463 -515.655628463 Force two-norm initial, final = 0.607186 2.08973e-12 Force max component initial, final = 0.438716 1.00747e-12 Final line search alpha, max atom move = 1 1.00747e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.157 | 1.157 | 1.157 | 0.0 | 85.97 Neigh | 0.029784 | 0.029784 | 0.029784 | 0.0 | 2.21 Comm | 0.039167 | 0.039167 | 0.039167 | 0.0 | 2.91 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.08 Other | | 0.1185 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593244 -515.69746 -515.69746 -146.52764 205.78177 -271.39544 -373.96926 -515.69746 0 593300 -515.69821 -515.69821 -7.7131444 -8.4181129 -21.305228 6.5839077 -515.69821 0 593400 -515.69823 -515.69823 1.3180287 -2.3170268 7.8636716 -1.5925587 -515.69823 0 593500 -515.69824 -515.69824 0.20208407 0.21300546 0.064899581 0.32834718 -515.69824 0 593600 -515.69824 -515.69824 -0.10482132 -2.3533641 0.37002418 1.6688759 -515.69824 0 593700 -515.69824 -515.69824 -0.0087585367 -0.042393754 0.13935924 -0.1232411 -515.69824 0 593800 -515.69824 -515.69824 1.9196762e-06 2.7586755e-05 -8.6312837e-06 -1.3196442e-05 -515.69824 0 593900 -515.69824 -515.69824 5.7685204e-06 4.2324221e-06 7.0622712e-06 6.0108678e-06 -515.69824 0 594000 -515.69824 -515.69824 -5.9271424e-08 -4.3615566e-08 -7.2406624e-08 -6.1792082e-08 -515.69824 0 594060 -515.69824 -515.69824 -2.043756e-09 8.0940359e-11 9.2272361e-10 -7.1349321e-09 -515.69824 0 Loop time of 1.08627 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.697462174 -515.698235496 -515.698235496 Force two-norm initial, final = 0.418594 7.22825e-12 Force max component initial, final = 0.295436 5.6367e-12 Final line search alpha, max atom move = 1 5.6367e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92399 | 0.92399 | 0.92399 | 0.0 | 85.06 Neigh | 0.033542 | 0.033542 | 0.033542 | 0.0 | 3.09 Comm | 0.032309 | 0.032309 | 0.032309 | 0.0 | 2.97 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.09 Other | | 0.09529 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594060 -515.71576 -515.71576 -68.352128 136.10026 -240.40076 -100.75588 -515.71576 0 594100 -515.71588 -515.71588 -1.9511413 -0.3852606 -3.2715203 -2.1966431 -515.71588 0 594200 -515.71588 -515.71588 -0.0054158899 -0.018910975 0.038827196 -0.036163891 -515.71588 0 594300 -515.71588 -515.71588 -0.033295402 -0.038797795 -0.045000596 -0.016087815 -515.71588 0 594400 -515.71588 -515.71588 -0.0057339868 -0.0086894617 -0.0057410118 -0.002771487 -515.71588 0 594500 -515.71588 -515.71588 -0.00010528858 -7.8685284e-05 -0.00065899138 0.00042181092 -515.71588 0 594600 -515.71588 -515.71588 -4.9219651e-07 -4.1797275e-06 1.5464023e-06 1.1567358e-06 -515.71588 0 594608 -515.71588 -515.71588 -2.2007576e-06 -4.2671948e-06 3.8785905e-07 -2.7229372e-06 -515.71588 0 Loop time of 0.676627 on 1 procs for 548 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.715763655 -515.715878342 -515.715878342 Force two-norm initial, final = 0.237082 4.76056e-09 Force max component initial, final = 0.189893 3.37015e-09 Final line search alpha, max atom move = 1 3.37015e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59234 | 0.59234 | 0.59234 | 0.0 | 87.54 Neigh | 0.0037053 | 0.0037053 | 0.0037053 | 0.0 | 0.55 Comm | 0.019034 | 0.019034 | 0.019034 | 0.0 | 2.81 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.09 Other | | 0.0608 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594608 -515.70208 -515.70208 57.070858 110.24519 -170.6209 231.58829 -515.70208 0 594700 -515.70235 -515.70235 11.885558 10.045825 24.586049 1.0248002 -515.70235 0 594800 -515.70235 -515.70235 2.1530978 4.3423406 3.4838992 -1.3669465 -515.70235 0 594900 -515.70236 -515.70236 3.2424271 3.2505647 5.3254028 1.1513138 -515.70236 0 595000 -515.70236 -515.70236 -1.202802 -1.5139051 1.3428654 -3.4373661 -515.70236 0 595100 -515.70236 -515.70236 -0.44673501 -0.62552603 -0.71790281 0.003223803 -515.70236 0 595200 -515.70236 -515.70236 -0.48078698 -0.60659805 -0.51928743 -0.31647547 -515.70236 0 595300 -515.70236 -515.70236 -0.076122415 -0.14324713 -0.14699652 0.061876404 -515.70236 0 595400 -515.70236 -515.70236 -0.0097729617 -0.006684168 -0.0052789706 -0.017355746 -515.70236 0 595452 -515.70236 -515.70236 0.0012721802 0.00096497162 0.0018288921 0.0010226767 -515.70236 0 Loop time of 1.10893 on 1 procs for 844 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.702083592 -515.702359533 -515.702359533 Force two-norm initial, final = 0.253511 1.9821e-06 Force max component initial, final = 0.182922 1.44476e-06 Final line search alpha, max atom move = 1 1.44476e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96098 | 0.96098 | 0.96098 | 0.0 | 86.66 Neigh | 0.017215 | 0.017215 | 0.017215 | 0.0 | 1.55 Comm | 0.03159 | 0.03159 | 0.03159 | 0.0 | 2.85 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.09 Other | | 0.09794 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595452 -515.65601 -515.65601 193.3881 99.14141 -116.82198 597.84487 -515.65601 0 595500 -515.6575 -515.6575 -17.889816 -50.755564 -52.496881 49.582998 -515.6575 0 595600 -515.65756 -515.65756 2.2396403 -2.0847866 3.0034459 5.8002616 -515.65756 0 595700 -515.65756 -515.65756 2.6094061 0.5190226 3.437912 3.8712836 -515.65756 0 595800 -515.65756 -515.65756 0.12831935 0.26761279 -0.026874715 0.14421996 -515.65756 0 595900 -515.65756 -515.65756 -1.6162658e-05 0.00019094825 -0.00024836514 8.9289178e-06 -515.65756 0 596000 -515.65756 -515.65756 -1.1831855e-06 -5.1769812e-05 5.0303452e-05 -2.0831959e-06 -515.65756 0 596075 -515.65756 -515.65756 -6.6174923e-08 -2.3654082e-08 1.0304181e-07 -2.779125e-07 -515.65756 0 Loop time of 0.839483 on 1 procs for 623 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.656013163 -515.657561707 -515.657561707 Force two-norm initial, final = 0.516376 2.53374e-10 Force max component initial, final = 0.47224 2.19508e-10 Final line search alpha, max atom move = 1 2.19508e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70453 | 0.70453 | 0.70453 | 0.0 | 83.92 Neigh | 0.037305 | 0.037305 | 0.037305 | 0.0 | 4.44 Comm | 0.024779 | 0.024779 | 0.024779 | 0.0 | 2.95 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.09 Other | | 0.07199 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596075 -515.58356 -515.58356 252.35113 2.7888874 -123.8819 878.1464 -515.58356 0 596100 -515.58644 -515.58644 -30.411735 -17.408254 -38.460762 -35.36619 -515.58644 0 596200 -515.58664 -515.58664 1.6780848 -2.1237143 -0.87561343 8.033582 -515.58664 0 596300 -515.58664 -515.58664 1.1977151 0.3026746 0.80478975 2.4856808 -515.58664 0 596400 -515.58664 -515.58664 2.0295226 2.6062247 1.7690718 1.7132714 -515.58664 0 596500 -515.58664 -515.58664 0.023151226 -0.053376274 0.14119972 -0.018369768 -515.58664 0 596600 -515.58664 -515.58664 2.3940972e-05 0.00012227845 5.6942238e-05 -0.00010739777 -515.58664 0 596700 -515.58664 -515.58664 2.4035227e-05 1.4211244e-05 3.2332834e-05 2.5561604e-05 -515.58664 0 596800 -515.58664 -515.58664 9.6248828e-08 6.7139674e-07 -1.2519819e-07 -2.5745207e-07 -515.58664 0 596900 -515.58664 -515.58664 -3.9714004e-08 -6.4477965e-08 -2.5335155e-08 -2.9328891e-08 -515.58664 0 596935 -515.58664 -515.58664 3.1968189e-09 3.9057994e-09 3.6511602e-09 2.033497e-09 -515.58664 0 Loop time of 1.08882 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.58356047 -515.586637107 -515.586637107 Force two-norm initial, final = 0.74668 5.57564e-12 Force max component initial, final = 0.693782 3.08661e-12 Final line search alpha, max atom move = 1 3.08661e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93254 | 0.93254 | 0.93254 | 0.0 | 85.65 Neigh | 0.029146 | 0.029146 | 0.029146 | 0.0 | 2.68 Comm | 0.031734 | 0.031734 | 0.031734 | 0.0 | 2.91 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.08 Other | | 0.09431 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596935 -515.49393 -515.49393 229.46885 -251.97119 -132.08477 1072.4625 -515.49393 0 597000 -515.49844 -515.49844 -4.806109 -5.5195422 -2.3346123 -6.5641725 -515.49844 0 597100 -515.49847 -515.49847 0.87439233 1.0758407 1.125907 0.42142928 -515.49847 0 597200 -515.49847 -515.49847 1.5767027 1.3527304 1.6091922 1.7681855 -515.49847 0 597300 -515.49847 -515.49847 0.15874065 0.01510149 0.12699174 0.33412873 -515.49847 0 597400 -515.49847 -515.49847 0.00074663346 0.0020390279 0.0027712987 -0.0025704263 -515.49847 0 597500 -515.49847 -515.49847 -0.0018749606 -0.0018298934 -0.0016125318 -0.0021824566 -515.49847 0 597600 -515.49847 -515.49847 2.8809516e-06 -1.0522695e-06 9.0654007e-07 8.7885842e-06 -515.49847 0 597700 -515.49847 -515.49847 -6.5083937e-07 -7.3073843e-07 -7.7946478e-07 -4.4231491e-07 -515.49847 0 597800 -515.49847 -515.49847 -9.1280746e-09 -2.8018389e-08 -1.8634182e-08 1.9268347e-08 -515.49847 0 597900 -515.49847 -515.49847 -1.3230907e-08 -1.3537201e-08 -2.4772651e-08 -1.3828697e-09 -515.49847 0 598000 -515.49847 -515.49847 2.7796798e-09 2.3668647e-09 7.6123352e-10 5.2109412e-09 -515.49847 0 Loop time of 1.40152 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.493930256 -515.498473397 -515.498473397 Force two-norm initial, final = 0.932999 4.75815e-12 Force max component initial, final = 0.847481 4.11715e-12 Final line search alpha, max atom move = 1 4.11715e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2004 | 1.2004 | 1.2004 | 0.0 | 85.65 Neigh | 0.036076 | 0.036076 | 0.036076 | 0.0 | 2.57 Comm | 0.0408 | 0.0408 | 0.0408 | 0.0 | 2.91 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.09 Other | | 0.1228 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598000 -515.39552 -515.39552 293.78781 -307.67502 -45.994929 1235.0334 -515.39552 0 598100 -515.40117 -515.40117 23.373277 8.9989842 28.930427 32.190421 -515.40117 0 598200 -515.4012 -515.4012 -0.41343856 6.8850001 -3.4359377 -4.6893781 -515.4012 0 598300 -515.4012 -515.4012 -0.046125559 -0.13053538 -0.16625061 0.15840931 -515.4012 0 598400 -515.4012 -515.4012 -0.0030970383 -0.029713011 0.023787498 -0.003365602 -515.4012 0 598500 -515.4012 -515.4012 -5.4246389e-06 -9.4812906e-06 3.0984789e-05 -3.7777415e-05 -515.4012 0 598600 -515.4012 -515.4012 -9.6474537e-09 9.480631e-09 -2.2672809e-08 -1.5750183e-08 -515.4012 0 598670 -515.4012 -515.4012 6.0482192e-09 7.1722583e-09 9.7198195e-09 1.2525798e-09 -515.4012 0 Loop time of 0.920795 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.395519434 -515.401201642 -515.401201642 Force two-norm initial, final = 1.06995 1.17122e-11 Force max component initial, final = 0.976158 7.68398e-12 Final line search alpha, max atom move = 1 7.68398e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7514 | 0.7514 | 0.7514 | 0.0 | 81.60 Neigh | 0.062679 | 0.062679 | 0.062679 | 0.0 | 6.81 Comm | 0.028255 | 0.028255 | 0.028255 | 0.0 | 3.07 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.08 Other | | 0.07758 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598670 -515.29632 -515.29632 396.16619 -210.56919 21.775066 1377.2927 -515.29632 0 598700 -515.30256 -515.30256 81.16868 1.4597674 81.915072 160.1312 -515.30256 0 598800 -515.30291 -515.30291 -1.7758502 0.98665436 -6.7350862 0.42088137 -515.30291 0 598900 -515.30291 -515.30291 -1.7516938 -3.2155323 -1.5080262 -0.53152294 -515.30291 0 599000 -515.30291 -515.30291 0.46197994 0.16347456 0.59297972 0.62948554 -515.30291 0 599100 -515.30291 -515.30291 -0.37434982 -0.34360035 -0.24745406 -0.53199505 -515.30291 0 599200 -515.30291 -515.30291 2.3534362e-05 -8.9998634e-05 -0.000384371 0.00054497273 -515.30291 0 599300 -515.30291 -515.30291 2.9026819e-07 4.3215096e-07 3.1152825e-07 1.2712537e-07 -515.30291 0 599400 -515.30291 -515.30291 2.8689919e-08 4.0001719e-08 2.3758229e-08 2.2309809e-08 -515.30291 0 599500 -515.30291 -515.30291 -2.472551e-09 1.4908311e-08 1.2159355e-08 -3.4485319e-08 -515.30291 0 599566 -515.30291 -515.30291 1.5851549e-09 5.3207203e-09 1.2643994e-09 -1.829655e-09 -515.30291 0 Loop time of 1.17785 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.296316887 -515.302907649 -515.302907649 Force two-norm initial, final = 1.16663 5.19692e-12 Force max component initial, final = 1.08887 4.20854e-12 Final line search alpha, max atom move = 1 4.20854e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99005 | 0.99005 | 0.99005 | 0.0 | 84.06 Neigh | 0.050477 | 0.050477 | 0.050477 | 0.0 | 4.29 Comm | 0.034727 | 0.034727 | 0.034727 | 0.0 | 2.95 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.09 Other | | 0.1014 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599566 -515.26356 -515.26356 236.07945 26.123205 63.153654 618.9615 -515.26356 0 599600 -515.26452 -515.26452 14.826355 8.9628049 27.908431 7.6078302 -515.26452 0 599700 -515.26458 -515.26458 -0.77906644 -2.0843102 -1.1689703 0.91608123 -515.26458 0 599800 -515.26458 -515.26458 0.044759725 0.0033090404 0.10321285 0.027757282 -515.26458 0 599900 -515.26458 -515.26458 -0.0073778546 -0.020933108 -9.611251e-05 -0.0011043435 -515.26458 0 599907 -515.26458 -515.26458 -3.2657099e-05 0.0013513015 -0.0014298561 -1.9416713e-05 -515.26458 0 Loop time of 0.450961 on 1 procs for 341 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.263562169 -515.264577563 -515.264577563 Force two-norm initial, final = 0.510955 2.47095e-06 Force max component initial, final = 0.489506 1.13099e-06 Final line search alpha, max atom move = 1 1.13099e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37967 | 0.37967 | 0.37967 | 0.0 | 84.19 Neigh | 0.018388 | 0.018388 | 0.018388 | 0.0 | 4.08 Comm | 0.013504 | 0.013504 | 0.013504 | 0.0 | 2.99 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.08 Other | | 0.03894 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599907 -515.16524 -515.16524 398.23168 -238.96861 1.4324362 1432.2312 -515.16524 0 600000 -515.17193 -515.17193 -15.965007 29.500148 -44.409177 -32.985991 -515.17193 0 600100 -515.17197 -515.17197 -0.37221273 -0.28857945 -5.7549219 4.9268631 -515.17197 0 600200 -515.17197 -515.17197 1.9029114 2.5069683 2.328436 0.87332994 -515.17197 0 600300 -515.17197 -515.17197 -0.74575084 -4.1371258 0.25366174 1.6462115 -515.17197 0 600400 -515.17197 -515.17197 -0.0046468544 0.00066843001 -0.0064090261 -0.0081999672 -515.17197 0 600487 -515.17197 -515.17197 0.0003839424 -0.00014927403 0.0013313704 -3.0269195e-05 -515.17197 0 Loop time of 0.767419 on 1 procs for 580 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.165239047 -515.171969315 -515.171969315 Force two-norm initial, final = 1.21024 1.06153e-06 Force max component initial, final = 1.13289 1.05344e-06 Final line search alpha, max atom move = 1 1.05344e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61621 | 0.61621 | 0.61621 | 0.0 | 80.30 Neigh | 0.064809 | 0.064809 | 0.064809 | 0.0 | 8.45 Comm | 0.024078 | 0.024078 | 0.024078 | 0.0 | 3.14 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.08 Other | | 0.06159 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600487 -515.08479 -515.08479 402.17018 -200.32486 43.101946 1363.7335 -515.08479 0 600500 -515.08952 -515.08952 77.27518 -130.34071 321.47578 40.690472 -515.08952 0 600600 -515.09062 -515.09062 0.41720857 14.277066 -12.996277 -0.029163189 -515.09062 0 600700 -515.09063 -515.09063 2.5062941 -4.2374152 9.9056799 1.8506176 -515.09063 0 600800 -515.09064 -515.09064 0.79306193 -0.21360614 2.3738046 0.21898732 -515.09064 0 600900 -515.09064 -515.09064 0.079073618 0.098006591 0.026820039 0.11239422 -515.09064 0 601000 -515.09064 -515.09064 0.00064709792 0.00084116607 0.00029113756 0.00080899014 -515.09064 0 601100 -515.09064 -515.09064 2.6981981e-05 -1.1487308e-05 0.00011570797 -2.3274725e-05 -515.09064 0 601200 -515.09064 -515.09064 -1.3449205e-07 1.3902662e-06 -2.3175004e-06 5.2375804e-07 -515.09064 0 601245 -515.09064 -515.09064 -2.1335453e-08 -1.2290405e-08 -1.8985079e-09 -4.9817447e-08 -515.09064 0 Loop time of 1.01988 on 1 procs for 758 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.084790269 -515.090635654 -515.090635654 Force two-norm initial, final = 1.14596 6.86664e-11 Force max component initial, final = 1.07909 3.94162e-11 Final line search alpha, max atom move = 1 3.94162e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83786 | 0.83786 | 0.83786 | 0.0 | 82.15 Neigh | 0.063362 | 0.063362 | 0.063362 | 0.0 | 6.21 Comm | 0.031256 | 0.031256 | 0.031256 | 0.0 | 3.06 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.08 Other | | 0.08638 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601245 -515.01772 -515.01772 327.44216 -277.72795 52.526576 1207.5279 -515.01772 0 601300 -515.02206 -515.02206 -5.8599034 22.245858 -26.458966 -13.366602 -515.02206 0 601400 -515.02222 -515.02222 16.480844 22.056703 29.983737 -2.5979087 -515.02222 0 601500 -515.02222 -515.02222 -0.51015895 -0.49395222 -0.9874915 -0.049033142 -515.02222 0 601600 -515.02222 -515.02222 0.14528671 -0.03468939 0.15319824 0.31735127 -515.02222 0 601700 -515.02222 -515.02222 -0.027178377 0.03637218 0.032745619 -0.15065293 -515.02222 0 601800 -515.02222 -515.02222 -0.013421513 -0.05263413 0.012841951 -0.0004723601 -515.02222 0 601900 -515.02222 -515.02222 0.03422071 0.072001986 0.030971108 -0.0003109637 -515.02222 0 601966 -515.02222 -515.02222 -0.028606574 -0.028047527 -0.016709802 -0.041062393 -515.02222 0 Loop time of 0.967733 on 1 procs for 721 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.017718613 -515.022221397 -515.022221397 Force two-norm initial, final = 1.02676 4.30685e-05 Force max component initial, final = 0.955831 3.25005e-05 Final line search alpha, max atom move = 1 3.25005e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81369 | 0.81369 | 0.81369 | 0.0 | 84.08 Neigh | 0.038622 | 0.038622 | 0.038622 | 0.0 | 3.99 Comm | 0.029642 | 0.029642 | 0.029642 | 0.0 | 3.06 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.09 Other | | 0.08471 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601966 -514.96353 -514.96353 290.96802 -235.56233 25.713357 1082.753 -514.96353 0 602000 -514.9665 -514.9665 9.4794973 -4.3278244 13.219989 19.546327 -514.9665 0 602100 -514.96668 -514.96668 0.19961304 0.80629108 0.23309022 -0.44054219 -514.96668 0 602200 -514.96668 -514.96668 0.10204177 1.2558737 1.2572839 -2.2070323 -514.96668 0 602300 -514.96668 -514.96668 0.060558865 -0.16974383 -0.0016898539 0.35311028 -514.96668 0 602400 -514.96668 -514.96668 -0.015691542 0.15529847 -0.10847961 -0.093893487 -514.96668 0 602500 -514.96668 -514.96668 0.0069204221 5.0878911e-05 0.0016439792 0.019066408 -514.96668 0 602600 -514.96668 -514.96668 -0.00046973808 -0.0015292006 0.0029385833 -0.002818597 -514.96668 0 602700 -514.96668 -514.96668 6.0372213e-05 4.9803733e-05 9.840283e-05 3.2910076e-05 -514.96668 0 602800 -514.96668 -514.96668 -6.4829563e-09 2.2168037e-09 -1.5514428e-08 -6.1512445e-09 -514.96668 0 602900 -514.96668 -514.96668 -5.3458552e-09 4.6731883e-09 -2.5320744e-08 4.60999e-09 -514.96668 0 603000 -514.96668 -514.96668 4.8036504e-10 -2.0592998e-09 2.965738e-10 3.2038212e-09 -514.96668 0 603041 -514.96668 -514.96668 -4.6151258e-09 -5.7860716e-09 1.9313482e-09 -9.9906541e-09 -514.96668 0 Loop time of 1.39018 on 1 procs for 1075 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.963534915 -514.966682401 -514.966682401 Force two-norm initial, final = 0.912987 9.42993e-12 Force max component initial, final = 0.857322 7.90996e-12 Final line search alpha, max atom move = 1 7.90996e-12 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.199 | 1.199 | 1.199 | 0.0 | 86.25 Neigh | 0.0246 | 0.0246 | 0.0246 | 0.0 | 1.77 Comm | 0.040154 | 0.040154 | 0.040154 | 0.0 | 2.89 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.09 Other | | 0.125 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603041 -514.92266 -514.92266 208.97363 -164.57591 10.962739 780.53406 -514.92266 0 603100 -514.92437 -514.92437 2.0858809 -12.559962 11.084079 7.7335255 -514.92437 0 603200 -514.92441 -514.92441 -0.73741346 -1.5552884 -0.68530276 0.028350752 -514.92441 0 603300 -514.92441 -514.92441 0.44108496 -0.082021732 0.7595341 0.6457425 -514.92441 0 603400 -514.92441 -514.92441 0.0016712363 0.0059438589 0.011011717 -0.011941867 -514.92441 0 603500 -514.92441 -514.92441 6.5994559e-05 0.0001540959 8.2268803e-05 -3.8381031e-05 -514.92441 0 603600 -514.92441 -514.92441 -2.4427575e-08 -5.9618603e-08 -2.2232154e-08 8.5680325e-09 -514.92441 0 603700 -514.92441 -514.92441 -1.596721e-08 2.8275784e-09 -3.3255313e-08 -1.7473897e-08 -514.92441 0 603760 -514.92441 -514.92441 -1.6012413e-08 -8.3362234e-09 -1.0635457e-08 -2.9065559e-08 -514.92441 0 Loop time of 0.934925 on 1 procs for 719 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.922659366 -514.924412322 -514.924412322 Force two-norm initial, final = 0.66081 2.55193e-11 Force max component initial, final = 0.61817 2.30183e-11 Final line search alpha, max atom move = 1 2.30183e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79541 | 0.79541 | 0.79541 | 0.0 | 85.08 Neigh | 0.029631 | 0.029631 | 0.029631 | 0.0 | 3.17 Comm | 0.027579 | 0.027579 | 0.027579 | 0.0 | 2.95 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.08 Other | | 0.08131 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24983 ave 24983 max 24983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24983 Ave neighs/atom = 215.371 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603760 -514.89395 -514.89395 93.205099 -126.42055 -65.405832 471.44168 -514.89395 0 603800 -514.89469 -514.89469 -2.8272385 -1.326864 -8.4241653 1.2693137 -514.89469 0 603900 -514.8947 -514.8947 -0.029273888 0.27736311 -0.13503527 -0.23014951 -514.8947 0 604000 -514.8947 -514.8947 -0.0018891244 -0.21219958 0.26912234 -0.062590134 -514.8947 0 604100 -514.8947 -514.8947 0.0069254028 0.0065861563 0.015366385 -0.0011763324 -514.8947 0 604169 -514.8947 -514.8947 4.1452252e-05 -0.00051622424 -0.00051929494 0.0011598759 -514.8947 0 Loop time of 0.521967 on 1 procs for 409 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.893952861 -514.894704413 -514.894704413 Force two-norm initial, final = 0.411944 1.09283e-06 Force max component initial, final = 0.373432 9.18698e-07 Final line search alpha, max atom move = 1 9.18698e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43866 | 0.43866 | 0.43866 | 0.0 | 84.04 Neigh | 0.022032 | 0.022032 | 0.022032 | 0.0 | 4.22 Comm | 0.015705 | 0.015705 | 0.015705 | 0.0 | 3.01 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.09 Other | | 0.04501 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604169 -514.87697 -514.87697 41.95664 -65.545688 -68.796584 260.21219 -514.87697 0 604200 -514.87721 -514.87721 -2.9573052 -4.1173912 -4.3916283 -0.36289606 -514.87721 0 604300 -514.87722 -514.87722 -1.1996064 -2.7031228 -1.1169553 0.22125901 -514.87722 0 604400 -514.87722 -514.87722 0.33735235 0.54986784 0.1726164 0.28957281 -514.87722 0 604500 -514.87722 -514.87722 -5.4345214e-05 0.00031469942 -0.00012445127 -0.0003532838 -514.87722 0 604600 -514.87722 -514.87722 1.2197043e-06 7.0899103e-08 2.6258854e-06 9.6232843e-07 -514.87722 0 604700 -514.87722 -514.87722 6.6811526e-09 1.4153533e-08 -4.9176379e-09 1.0807563e-08 -514.87722 0 604733 -514.87722 -514.87722 1.542187e-10 3.5013369e-10 -1.6858341e-09 1.7983565e-09 -514.87722 0 Loop time of 0.721523 on 1 procs for 564 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.876970239 -514.877221164 -514.877221164 Force two-norm initial, final = 0.232509 2.76408e-12 Force max component initial, final = 0.206131 1.42455e-12 Final line search alpha, max atom move = 1 1.42455e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61914 | 0.61914 | 0.61914 | 0.0 | 85.81 Neigh | 0.016444 | 0.016444 | 0.016444 | 0.0 | 2.28 Comm | 0.021099 | 0.021099 | 0.021099 | 0.0 | 2.92 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.08 Other | | 0.0641 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604733 -514.87235 -514.87235 12.270119 13.718504 -49.250825 72.342679 -514.87235 0 604800 -514.87238 -514.87238 0.97928537 2.4061653 -2.0276217 2.5593125 -514.87238 0 604900 -514.87238 -514.87238 0.1521166 0.65611961 -0.032079378 -0.16769042 -514.87238 0 605000 -514.87238 -514.87238 -0.0029591315 0.003342271 -0.0048376734 -0.0073819921 -514.87238 0 605100 -514.87238 -514.87238 -1.0972178e-06 -6.3372222e-06 5.7677483e-06 -2.7221796e-06 -514.87238 0 605200 -514.87238 -514.87238 1.0368155e-08 1.7474812e-09 -3.4942616e-09 3.2851244e-08 -514.87238 0 605300 -514.87238 -514.87238 5.7482423e-08 4.7633926e-08 7.3638294e-08 5.1175048e-08 -514.87238 0 605400 -514.87238 -514.87238 2.6003988e-09 1.499437e-09 -2.7387951e-09 9.0405546e-09 -514.87238 0 605416 -514.87238 -514.87238 -1.3234161e-10 -9.3915009e-10 1.4947991e-10 3.9264535e-10 -514.87238 0 Loop time of 0.841011 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.872349448 -514.872378312 -514.872378312 Force two-norm initial, final = 0.0748003 1.63712e-12 Force max component initial, final = 0.0573098 7.43993e-13 Final line search alpha, max atom move = 1 7.43993e-13 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73486 | 0.73486 | 0.73486 | 0.0 | 87.38 Neigh | 0.0047848 | 0.0047848 | 0.0047848 | 0.0 | 0.57 Comm | 0.024224 | 0.024224 | 0.024224 | 0.0 | 2.88 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.08 Other | | 0.07625 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605416 -514.88019 -514.88019 -27.743812 88.069444 -41.313825 -129.98706 -514.88019 0 605500 -514.88025 -514.88025 3.5399173 1.1406521 2.8720851 6.6070148 -514.88025 0 605600 -514.88025 -514.88025 -0.0052932376 -0.83602118 1.7473963 -0.92725479 -514.88025 0 605700 -514.88025 -514.88025 0.49233234 -0.080074673 -0.46397998 2.0210517 -514.88025 0 605800 -514.88025 -514.88025 0.14269682 0.0067324356 0.33490217 0.086455847 -514.88025 0 605900 -514.88025 -514.88025 0.0088618266 0.0082892529 0.0098489317 0.0084472951 -514.88025 0 605933 -514.88025 -514.88025 8.9476873e-05 0.00046019545 7.3880735e-05 -0.00026564557 -514.88025 0 Loop time of 0.657038 on 1 procs for 517 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.880188627 -514.880252105 -514.880252105 Force two-norm initial, final = 0.133757 4.68291e-07 Force max component initial, final = 0.102977 3.64548e-07 Final line search alpha, max atom move = 1 3.64548e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56776 | 0.56776 | 0.56776 | 0.0 | 86.41 Neigh | 0.0099404 | 0.0099404 | 0.0099404 | 0.0 | 1.51 Comm | 0.018941 | 0.018941 | 0.018941 | 0.0 | 2.88 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.09 Other | | 0.05968 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605933 -514.90038 -514.90038 -65.57835 162.28915 -33.119528 -325.90467 -514.90038 0 606000 -514.90073 -514.90073 6.4931979 2.6313759 8.2806909 8.5675269 -514.90073 0 606100 -514.90074 -514.90074 -0.069555675 -0.035660205 -0.12747067 -0.045536155 -514.90074 0 606200 -514.90074 -514.90074 -0.0058811704 0.035433982 -0.011898712 -0.041178782 -514.90074 0 606300 -514.90074 -514.90074 0.00054801235 -0.014651618 0.011369044 0.0049266113 -514.90074 0 606400 -514.90074 -514.90074 1.0636717e-06 2.3726915e-05 -7.9853044e-06 -1.2550595e-05 -514.90074 0 606500 -514.90074 -514.90074 -1.7206618e-08 2.1763144e-09 -2.3519919e-08 -3.027625e-08 -514.90074 0 606600 -514.90074 -514.90074 3.6419303e-08 2.3328516e-08 4.5913198e-08 4.0016196e-08 -514.90074 0 606605 -514.90074 -514.90074 -3.1044289e-08 -3.9322692e-08 -2.8857414e-08 -2.4952762e-08 -514.90074 0 Loop time of 0.862753 on 1 procs for 672 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.900375902 -514.90073825 -514.90073825 Force two-norm initial, final = 0.302704 4.35021e-11 Force max component initial, final = 0.258178 3.11472e-11 Final line search alpha, max atom move = 1 3.11472e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74216 | 0.74216 | 0.74216 | 0.0 | 86.02 Neigh | 0.017982 | 0.017982 | 0.017982 | 0.0 | 2.08 Comm | 0.024856 | 0.024856 | 0.024856 | 0.0 | 2.88 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.09 Other | | 0.07679 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25043 ave 25043 max 25043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25043 Ave neighs/atom = 215.888 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606605 -514.93264 -514.93264 -98.841745 237.15955 -23.764769 -509.92001 -514.93264 0 606700 -514.93354 -514.93354 6.4970535 13.330281 1.9449472 4.2159326 -514.93354 0 606800 -514.93354 -514.93354 -2.0352255 -1.1553268 -0.87701822 -4.0733315 -514.93354 0 606900 -514.93355 -514.93355 -1.1384183 -1.9727277 0.53541241 -1.9779396 -514.93355 0 607000 -514.93355 -514.93355 0.091056616 0.041906279 0.2355401 -0.004276531 -514.93355 0 607100 -514.93355 -514.93355 0.001863316 -0.002390602 0.0016816822 0.0062988677 -514.93355 0 607200 -514.93355 -514.93355 -0.00020573565 -0.00031445032 -0.00021226708 -9.0489552e-05 -514.93355 0 607300 -514.93355 -514.93355 -2.947228e-06 -1.0631992e-05 2.127281e-05 -1.9482502e-05 -514.93355 0 607400 -514.93355 -514.93355 1.6743504e-08 -7.0767131e-08 9.2948035e-08 2.8049607e-08 -514.93355 0 607500 -514.93355 -514.93355 8.0435548e-09 9.8739585e-09 1.6337877e-08 -2.0811716e-09 -514.93355 0 607582 -514.93355 -514.93355 -8.8841702e-09 -1.3484275e-08 -1.37133e-08 5.4506416e-10 -514.93355 0 Loop time of 1.27708 on 1 procs for 977 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.93264436 -514.933545454 -514.933545454 Force two-norm initial, final = 0.466902 1.65529e-11 Force max component initial, final = 0.403929 1.08623e-11 Final line search alpha, max atom move = 1 1.08623e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.083 | 1.083 | 1.083 | 0.0 | 84.80 Neigh | 0.041305 | 0.041305 | 0.041305 | 0.0 | 3.23 Comm | 0.038224 | 0.038224 | 0.038224 | 0.0 | 2.99 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.09 Other | | 0.1133 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607582 -514.97635 -514.97635 -135.04811 295.62291 -12.997196 -687.77003 -514.97635 0 607600 -514.97787 -514.97787 -16.277231 11.70389 -16.176624 -44.35896 -514.97787 0 607700 -514.97802 -514.97802 1.0871581 -0.30945298 1.0134353 2.5574921 -514.97802 0 607800 -514.97802 -514.97802 -0.41763619 0.040641363 -0.39056236 -0.90298756 -514.97802 0 607900 -514.97802 -514.97802 -0.012836301 0.24178035 0.25515013 -0.53543938 -514.97802 0 608000 -514.97802 -514.97802 0.00284762 0.009353573 -0.016829211 0.016018498 -514.97802 0 608100 -514.97802 -514.97802 0.010570259 0.011568831 0.0090047649 0.011137181 -514.97802 0 608200 -514.97802 -514.97802 -0.00088983532 0.00024274109 -0.0012249516 -0.0016872954 -514.97802 0 608300 -514.97802 -514.97802 -2.5183638e-05 -2.5835783e-05 -2.5610827e-05 -2.4104305e-05 -514.97802 0 608400 -514.97802 -514.97802 -7.6176388e-08 -1.4911844e-07 -2.6918201e-07 1.8977128e-07 -514.97802 0 608500 -514.97802 -514.97802 1.9465249e-09 2.4084297e-09 5.8093407e-10 2.8502108e-09 -514.97802 0 608534 -514.97802 -514.97802 1.4951747e-09 7.669679e-10 3.2285408e-09 4.9001554e-10 -514.97802 0 Loop time of 1.22368 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.976353623 -514.978018203 -514.978018203 Force two-norm initial, final = 0.621773 3.06562e-12 Force max component initial, final = 0.544762 2.557e-12 Final line search alpha, max atom move = 1 2.557e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0512 | 1.0512 | 1.0512 | 0.0 | 85.90 Neigh | 0.026263 | 0.026263 | 0.026263 | 0.0 | 2.15 Comm | 0.035675 | 0.035675 | 0.035675 | 0.0 | 2.92 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.09 Other | | 0.1092 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608534 -515.03184 -515.03184 -205.6678 277.02881 7.3034773 -901.33567 -515.03184 0 608600 -515.03454 -515.03454 -25.750435 -28.69944 -11.707579 -36.844288 -515.03454 0 608700 -515.03459 -515.03459 -1.5656926 2.4957775 -3.1612601 -4.0315952 -515.03459 0 608800 -515.03459 -515.03459 -1.4609763 -4.6570127 1.07158 -0.79749634 -515.03459 0 608900 -515.03459 -515.03459 0.15352429 0.20557837 0.20311864 0.051875847 -515.03459 0 608916 -515.03459 -515.03459 0.053640344 0.066996261 0.06837814 0.025546633 -515.03459 0 Loop time of 0.524359 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.031843227 -515.034592184 -515.034592184 Force two-norm initial, final = 0.782692 0.000117605 Force max component initial, final = 0.713832 5.4145e-05 Final line search alpha, max atom move = 1 5.4145e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42562 | 0.42562 | 0.42562 | 0.0 | 81.17 Neigh | 0.038661 | 0.038661 | 0.038661 | 0.0 | 7.37 Comm | 0.016064 | 0.016064 | 0.016064 | 0.0 | 3.06 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.08 Other | | 0.04349 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608916 -515.09991 -515.09991 -324.02786 223.39667 -47.003068 -1148.4772 -515.09991 0 609000 -515.10427 -515.10427 30.272779 -11.043465 38.017773 63.844028 -515.10427 0 609100 -515.10432 -515.10432 -8.5013849 -9.548516 -4.8295477 -11.126091 -515.10432 0 609200 -515.10432 -515.10432 0.074013988 0.037687278 0.02860123 0.15575345 -515.10432 0 609300 -515.10432 -515.10432 0.11604769 -0.012394531 0.23149698 0.12904063 -515.10432 0 609400 -515.10432 -515.10432 0.0002456989 0.00037565451 8.6028785e-05 0.00027541342 -515.10432 0 609500 -515.10432 -515.10432 -5.9547618e-07 -6.3512062e-09 -1.9913489e-06 2.1127158e-07 -515.10432 0 609600 -515.10432 -515.10432 -2.0460163e-07 -2.2485251e-07 -1.8273785e-07 -2.0621452e-07 -515.10432 0 609694 -515.10432 -515.10432 7.0584698e-09 3.5172564e-09 4.1727711e-09 1.3485382e-08 -515.10432 0 Loop time of 1.048 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.099905881 -515.104321153 -515.104321153 Force two-norm initial, final = 0.968809 1.51101e-11 Force max component initial, final = 0.909397 1.0679e-11 Final line search alpha, max atom move = 1 1.0679e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87628 | 0.87628 | 0.87628 | 0.0 | 83.61 Neigh | 0.051157 | 0.051157 | 0.051157 | 0.0 | 4.88 Comm | 0.030902 | 0.030902 | 0.030902 | 0.0 | 2.95 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.08 Other | | 0.08862 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609694 -515.18375 -515.18375 -470.53541 60.518239 -53.155716 -1418.9688 -515.18375 0 609700 -515.18799 -515.18799 36.240208 -0.093594605 42.948533 65.865684 -515.18799 0 609800 -515.19003 -515.19003 39.063539 90.154727 24.712145 2.3237433 -515.19003 0 609900 -515.19009 -515.19009 4.2843928 -1.3746601 9.1447262 5.0831122 -515.19009 0 610000 -515.19009 -515.19009 0.67843163 3.7067707 1.6738601 -3.3453359 -515.19009 0 610100 -515.19009 -515.19009 -0.073850764 0.13727277 0.035533264 -0.39435832 -515.19009 0 610200 -515.19009 -515.19009 0.0030404414 0.0024184165 -0.0068363973 0.013539305 -515.19009 0 610300 -515.19009 -515.19009 -3.4423603e-05 1.5875729e-05 -3.8221842e-06 -0.00011532435 -515.19009 0 610400 -515.19009 -515.19009 -2.9478554e-05 -3.3987783e-05 -2.4647504e-05 -2.9800375e-05 -515.19009 0 610500 -515.19009 -515.19009 1.3290909e-07 -3.0637908e-09 6.538437e-08 3.3640669e-07 -515.19009 0 610600 -515.19009 -515.19009 3.790976e-08 1.0221854e-08 8.5799682e-08 1.7707743e-08 -515.19009 0 610700 -515.19009 -515.19009 1.8731317e-08 1.4720297e-08 1.8479639e-08 2.2994014e-08 -515.19009 0 610800 -515.19009 -515.19009 -6.6657439e-09 -6.31735e-09 -1.3611486e-08 -6.8395802e-11 -515.19009 0 610836 -515.19009 -515.19009 3.4476414e-09 -1.8782285e-09 8.9658945e-09 3.2552583e-09 -515.19009 0 Loop time of 1.53915 on 1 procs for 1142 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.183750265 -515.190094742 -515.190094742 Force two-norm initial, final = 1.17166 7.88626e-12 Force max component initial, final = 1.12324 7.09422e-12 Final line search alpha, max atom move = 1 7.09422e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.283 | 1.283 | 1.283 | 0.0 | 83.36 Neigh | 0.079069 | 0.079069 | 0.079069 | 0.0 | 5.14 Comm | 0.045521 | 0.045521 | 0.045521 | 0.0 | 2.96 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.02 Modify | 0.0012679 | 0.0012679 | 0.0012679 | 0.0 | 0.08 Other | | 0.13 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 130 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610836 -515.28461 -515.28461 -493.2905 68.265391 -26.601664 -1521.5352 -515.28461 0 610900 -515.29178 -515.29178 -3.4228552 7.6063001 25.053825 -42.928691 -515.29178 0 611000 -515.29199 -515.29199 -0.84631121 0.30382406 2.4084122 -5.2511699 -515.29199 0 611100 -515.292 -515.292 -0.38857407 -0.94341521 -0.74367917 0.52137217 -515.292 0 611200 -515.292 -515.292 -0.017094587 0.087954406 0.34506664 -0.4843048 -515.292 0 611300 -515.292 -515.292 0.024713698 0.021722902 0.033473222 0.01894497 -515.292 0 611400 -515.292 -515.292 -0.0011198138 -0.0013427383 -0.00063047679 -0.0013862264 -515.292 0 611500 -515.292 -515.292 9.4960982e-06 -8.5394069e-07 1.1179666e-05 1.816257e-05 -515.292 0 611600 -515.292 -515.292 3.248814e-08 -2.3829842e-07 2.7949406e-07 5.6268783e-08 -515.292 0 611607 -515.292 -515.292 4.1064423e-07 3.0738819e-07 3.0668019e-07 6.178643e-07 -515.292 0 Loop time of 1.06877 on 1 procs for 771 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.284613825 -515.291998034 -515.291998034 Force two-norm initial, final = 1.25688 5.98141e-10 Force max component initial, final = 1.20391 4.88928e-10 Final line search alpha, max atom move = 1 4.88928e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8829 | 0.8829 | 0.8829 | 0.0 | 82.61 Neigh | 0.06257 | 0.06257 | 0.06257 | 0.0 | 5.85 Comm | 0.032294 | 0.032294 | 0.032294 | 0.0 | 3.02 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.08 Other | | 0.08991 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 102 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611607 -515.39873 -515.39873 -494.41838 66.944748 -52.494068 -1497.7058 -515.39873 0 611700 -515.40628 -515.40628 33.355428 15.169608 36.147726 48.74895 -515.40628 0 611800 -515.40634 -515.40634 -0.090162571 0.44074691 -1.0861867 0.37495206 -515.40634 0 611900 -515.40634 -515.40634 -0.86392716 -0.46696054 -1.6091849 -0.51563602 -515.40634 0 612000 -515.40634 -515.40634 0.088008106 0.5358241 0.021724459 -0.29352424 -515.40634 0 612100 -515.40634 -515.40634 -0.0004122468 -3.0595671e-05 -0.00043780038 -0.00076834433 -515.40634 0 612153 -515.40634 -515.40634 -0.0016980913 -0.002185822 -0.0012336983 -0.0016747536 -515.40634 0 Loop time of 0.765783 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.398726272 -515.406338539 -515.406338539 Force two-norm initial, final = 1.24288 2.3938e-06 Force max component initial, final = 1.18453 1.72785e-06 Final line search alpha, max atom move = 1 1.72785e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6182 | 0.6182 | 0.6182 | 0.0 | 80.73 Neigh | 0.060359 | 0.060359 | 0.060359 | 0.0 | 7.88 Comm | 0.023414 | 0.023414 | 0.023414 | 0.0 | 3.06 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.08 Other | | 0.06308 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612153 -515.51862 -515.51862 -374.87763 223.76979 16.110088 -1364.5128 -515.51862 0 612200 -515.52497 -515.52497 -110.89139 -196.00072 -98.584816 -38.088623 -515.52497 0 612300 -515.52534 -515.52534 -3.2372827 -1.2773064 -3.5889483 -4.8455934 -515.52534 0 612400 -515.52535 -515.52535 2.2436885 2.9777785 3.3880414 0.36524566 -515.52535 0 612500 -515.52535 -515.52535 -2.5998057 -4.869533 -0.7577335 -2.1721507 -515.52535 0 612600 -515.52535 -515.52535 0.30362848 0.21370476 1.0285464 -0.33136575 -515.52535 0 612700 -515.52535 -515.52535 0.1653442 0.29945962 0.070684967 0.12588801 -515.52535 0 612800 -515.52535 -515.52535 0.084411511 0.15199843 0.0034228677 0.097813239 -515.52535 0 612900 -515.52535 -515.52535 -0.046546239 -0.024573592 -0.089423911 -0.025641214 -515.52535 0 613000 -515.52535 -515.52535 -0.0735122 -0.055071866 -0.12767456 -0.037790173 -515.52535 0 613100 -515.52535 -515.52535 -0.023186537 -0.0053925402 -0.098532382 0.034365311 -515.52535 0 613200 -515.52535 -515.52535 -0.0045579898 -0.00091012895 -0.012652942 -0.00011089862 -515.52535 0 613300 -515.52535 -515.52535 1.5919793e-06 0.0022392153 0.00023684612 -0.0024712855 -515.52535 0 613400 -515.52535 -515.52535 1.7021106e-07 3.6308788e-06 3.1045436e-06 -6.2247892e-06 -515.52535 0 613500 -515.52535 -515.52535 -2.3335478e-08 5.7236732e-09 -1.3228081e-08 -6.2502028e-08 -515.52535 0 613566 -515.52535 -515.52535 8.7439854e-09 1.1074243e-08 1.6999702e-08 -1.8419888e-09 -515.52535 0 Loop time of 1.88353 on 1 procs for 1413 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.518615302 -515.52534907 -515.52534907 Force two-norm initial, final = 1.14947 1.85565e-11 Force max component initial, final = 1.07873 1.3435e-11 Final line search alpha, max atom move = 1 1.3435e-11 Iterations, force evaluations = 1413 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6038 | 1.6038 | 1.6038 | 0.0 | 85.15 Neigh | 0.061612 | 0.061612 | 0.061612 | 0.0 | 3.27 Comm | 0.054649 | 0.054649 | 0.054649 | 0.0 | 2.90 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.02 Modify | 0.0015686 | 0.0015686 | 0.0015686 | 0.0 | 0.08 Other | | 0.1616 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613566 -515.63383 -515.63383 -271.25625 283.06615 85.383838 -1182.2188 -515.63383 0 613600 -515.63864 -515.63864 -37.70297 -74.352401 47.524734 -86.281244 -515.63864 0 613700 -515.63905 -515.63905 -4.2534461 -1.6583565 -4.7715026 -6.3304792 -515.63905 0 613800 -515.63905 -515.63905 -0.26396819 -2.8299645 1.1134308 0.92462918 -515.63905 0 613900 -515.63905 -515.63905 -0.34914086 0.36610534 -0.42328738 -0.99024054 -515.63905 0 614000 -515.63905 -515.63905 0.012159907 0.31231086 0.10466535 -0.38049649 -515.63905 0 614100 -515.63905 -515.63905 -0.00028544043 -0.0084463763 -0.038822582 0.046412637 -515.63905 0 614200 -515.63905 -515.63905 -0.0059820341 -0.0062978375 -0.01208195 0.00043368545 -515.63905 0 614300 -515.63905 -515.63905 0.00014693805 0.00040511929 -5.4185755e-05 8.9880614e-05 -515.63905 0 614400 -515.63905 -515.63905 7.4879385e-08 8.2171116e-08 5.5191423e-08 8.7275617e-08 -515.63905 0 614471 -515.63905 -515.63905 -6.9283575e-09 -1.112191e-08 4.5983566e-09 -1.4261519e-08 -515.63905 0 Loop time of 1.20713 on 1 procs for 905 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.633830007 -515.639053514 -515.639053514 Force two-norm initial, final = 1.01426 1.49163e-11 Force max component initial, final = 0.934301 1.12729e-11 Final line search alpha, max atom move = 1 1.12729e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0204 | 1.0204 | 1.0204 | 0.0 | 84.53 Neigh | 0.046123 | 0.046123 | 0.046123 | 0.0 | 3.82 Comm | 0.035289 | 0.035289 | 0.035289 | 0.0 | 2.92 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.08 Other | | 0.1041 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614471 -515.73246 -515.73246 -237.65702 117.37682 131.0304 -961.37828 -515.73246 0 614500 -515.73564 -515.73564 76.818099 115.34621 54.25883 60.849259 -515.73564 0 614600 -515.73591 -515.73591 9.3500294 12.75262 4.9283061 10.369162 -515.73591 0 614700 -515.73591 -515.73591 -0.05821173 -0.45193935 1.4673647 -1.1900606 -515.73591 0 614800 -515.73591 -515.73591 0.6273686 0.51449114 0.81617466 0.55144001 -515.73591 0 614900 -515.73591 -515.73591 -0.62922328 -1.0420989 -0.32501404 -0.5205569 -515.73591 0 615000 -515.73591 -515.73591 -0.0038153265 -0.018694418 0.0262767 -0.019028261 -515.73591 0 615100 -515.73591 -515.73591 -0.021185942 -0.018579258 -0.026480849 -0.018497719 -515.73591 0 615200 -515.73591 -515.73591 0.00090851944 0.00088718743 0.00091437603 0.00092399488 -515.73591 0 615300 -515.73591 -515.73591 -1.2971511e-07 1.4756649e-08 -3.0705618e-07 -9.6845803e-08 -515.73591 0 615400 -515.73591 -515.73591 1.6712479e-08 2.4511284e-08 3.3145514e-08 -7.5193616e-09 -515.73591 0 615500 -515.73591 -515.73591 -4.7365818e-09 -5.4044969e-09 -6.5079179e-11 -8.7401693e-09 -515.73591 0 615535 -515.73591 -515.73591 -2.7073357e-10 1.2881839e-09 -3.4108376e-10 -1.7593008e-09 -515.73591 0 Loop time of 1.40539 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.732464625 -515.735911342 -515.735911342 Force two-norm initial, final = 0.815468 5.2758e-12 Force max component initial, final = 0.759593 1.52664e-12 Final line search alpha, max atom move = 1 1.52664e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1826 | 1.1826 | 1.1826 | 0.0 | 84.15 Neigh | 0.060512 | 0.060512 | 0.060512 | 0.0 | 4.31 Comm | 0.041296 | 0.041296 | 0.041296 | 0.0 | 2.94 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.09 Other | | 0.1194 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615535 -515.80343 -515.80343 -151.98256 4.097023 193.98374 -654.02844 -515.80343 0 615600 -515.80505 -515.80505 -75.000395 -92.811286 -150.02564 17.835742 -515.80505 0 615700 -515.80508 -515.80508 0.8195904 1.1606411 -0.412644 1.7107741 -515.80508 0 615800 -515.80508 -515.80508 0.63938051 1.4898926 0.65309357 -0.22484469 -515.80508 0 615900 -515.80508 -515.80508 0.082120753 0.089389493 0.066404672 0.090568095 -515.80508 0 616000 -515.80508 -515.80508 4.2782581e-05 -8.138183e-05 0.00010816859 0.00010156098 -515.80508 0 616100 -515.80508 -515.80508 8.5723247e-07 6.5255264e-07 9.9702162e-07 9.2212315e-07 -515.80508 0 616145 -515.80508 -515.80508 4.4971685e-09 7.3447623e-09 8.30611e-09 -2.1593668e-09 -515.80508 0 Loop time of 0.758544 on 1 procs for 610 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.803425383 -515.805075824 -515.805075824 Force two-norm initial, final = 0.568523 1.54223e-11 Force max component initial, final = 0.516659 6.56027e-12 Final line search alpha, max atom move = 1 6.56027e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64844 | 0.64844 | 0.64844 | 0.0 | 85.48 Neigh | 0.024262 | 0.024262 | 0.024262 | 0.0 | 3.20 Comm | 0.021782 | 0.021782 | 0.021782 | 0.0 | 2.87 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.08 Other | | 0.0633 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616145 -515.84059 -515.84059 -45.808052 -69.726207 240.93616 -308.63411 -515.84059 0 616200 -515.84096 -515.84096 -8.0583521 -4.1216375 -14.947496 -5.105923 -515.84096 0 616300 -515.84096 -515.84096 -0.29137056 -0.23559715 -0.34951957 -0.28899496 -515.84096 0 616400 -515.84096 -515.84096 -0.042025355 -0.10898177 -0.13661184 0.11951754 -515.84096 0 616500 -515.84096 -515.84096 -0.006833497 -0.008279713 -0.0067773087 -0.0054434694 -515.84096 0 616600 -515.84096 -515.84096 -0.00028212613 -0.0003033443 -0.00038255158 -0.00016048251 -515.84096 0 616700 -515.84096 -515.84096 -2.3921128e-08 -5.2331275e-09 -9.2326053e-09 -5.7297652e-08 -515.84096 0 616800 -515.84096 -515.84096 -1.0827145e-09 -5.9527008e-10 -2.3500067e-09 -3.0286669e-10 -515.84096 0 616811 -515.84096 -515.84096 6.6175285e-10 -6.5419573e-09 -3.0182782e-09 1.1545494e-08 -515.84096 0 Loop time of 0.854784 on 1 procs for 666 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.840589847 -515.840961834 -515.840961834 Force two-norm initial, final = 0.325235 1.08566e-11 Force max component initial, final = 0.24378 9.12007e-12 Final line search alpha, max atom move = 1 9.12007e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73435 | 0.73435 | 0.73435 | 0.0 | 85.91 Neigh | 0.021491 | 0.021491 | 0.021491 | 0.0 | 2.51 Comm | 0.024425 | 0.024425 | 0.024425 | 0.0 | 2.86 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.08 Other | | 0.07363 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616811 -515.84237 -515.84237 45.477873 -164.74264 279.23511 21.941151 -515.84237 0 616900 -515.84244 -515.84244 -2.3520896 0.95384921 1.3930863 -9.4032044 -515.84244 0 617000 -515.84244 -515.84244 0.40495457 0.17191676 0.42358616 0.61936079 -515.84244 0 617100 -515.84244 -515.84244 -0.060385009 -0.089008956 0.073337832 -0.1654839 -515.84244 0 617200 -515.84244 -515.84244 0.0031905325 0.004901357 0.0010134513 0.0036567891 -515.84244 0 617300 -515.84244 -515.84244 5.4909552e-05 -2.4532484e-06 0.00036235071 -0.00019516881 -515.84244 0 617400 -515.84244 -515.84244 2.6060376e-09 4.8462215e-08 -8.6778458e-09 -3.1966256e-08 -515.84244 0 617500 -515.84244 -515.84244 -1.7610027e-09 8.9995769e-09 -3.6883052e-09 -1.059428e-08 -515.84244 0 617579 -515.84244 -515.84244 1.7533128e-09 -7.3107136e-10 1.8042772e-09 4.1867326e-09 -515.84244 0 Loop time of 0.97622 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.842373767 -515.842439808 -515.842439808 Force two-norm initial, final = 0.258828 4.66109e-12 Force max component initial, final = 0.220548 3.3069e-12 Final line search alpha, max atom move = 1 3.3069e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85851 | 0.85851 | 0.85851 | 0.0 | 87.94 Neigh | 0.0024881 | 0.0024881 | 0.0024881 | 0.0 | 0.25 Comm | 0.027261 | 0.027261 | 0.027261 | 0.0 | 2.79 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.09 Other | | 0.08695 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617579 -515.81147 -515.81147 82.854932 -379.593 307.64947 320.50833 -515.81147 0 617600 -515.81197 -515.81197 6.9334494 5.8516998 5.4362451 9.5124032 -515.81197 0 617700 -515.81202 -515.81202 0.021402708 -2.7690994 2.6200799 0.21322756 -515.81202 0 617800 -515.81202 -515.81202 -0.1356456 0.61396897 -0.47290625 -0.54799951 -515.81202 0 617900 -515.81202 -515.81202 0.45961977 0.64296436 0.097175438 0.63871952 -515.81202 0 618000 -515.81202 -515.81202 -0.10285218 -0.17341735 -0.0087414721 -0.12639772 -515.81202 0 618100 -515.81202 -515.81202 0.0016820152 0.00089323558 -0.0013470142 0.0054998244 -515.81202 0 618200 -515.81202 -515.81202 -0.0016038991 -0.0014357159 -0.0039525224 0.00057654092 -515.81202 0 618300 -515.81202 -515.81202 -0.00036583531 -0.00020353266 -0.00057056001 -0.00032341326 -515.81202 0 618379 -515.81202 -515.81202 -3.7066534e-09 -1.2533649e-08 -8.4457361e-09 9.8594247e-09 -515.81202 0 Loop time of 1.04146 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.811468903 -515.812018427 -515.812018427 Force two-norm initial, final = 0.473536 3.26951e-11 Force max component initial, final = 0.299822 9.90237e-12 Final line search alpha, max atom move = 1 9.90237e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89721 | 0.89721 | 0.89721 | 0.0 | 86.15 Neigh | 0.022462 | 0.022462 | 0.022462 | 0.0 | 2.16 Comm | 0.029955 | 0.029955 | 0.029955 | 0.0 | 2.88 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.09 Other | | 0.09072 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618379 -515.75584 -515.75584 73.832733 -550.76303 232.03842 540.22281 -515.75584 0 618400 -515.757 -515.757 12.647621 14.78184 19.561819 3.5992044 -515.757 0 618500 -515.75709 -515.75709 -4.3505699 -4.1015576 0.55253507 -9.5026872 -515.75709 0 618600 -515.75709 -515.75709 -0.12466627 -0.028557643 -0.097933671 -0.2475075 -515.75709 0 618700 -515.75709 -515.75709 -0.03983119 -0.085534426 -0.039962729 0.0060035851 -515.75709 0 618800 -515.75709 -515.75709 -6.8641647e-07 -4.9920934e-06 2.4988089e-06 4.3403508e-07 -515.75709 0 618900 -515.75709 -515.75709 -8.5021522e-07 -1.3732679e-06 -3.299109e-07 -8.4746687e-07 -515.75709 0 619000 -515.75709 -515.75709 -8.1014516e-09 -7.366965e-09 -1.7600868e-09 -1.5177303e-08 -515.75709 0 619013 -515.75709 -515.75709 1.9128998e-08 1.2041071e-08 2.718366e-08 1.8162264e-08 -515.75709 0 Loop time of 0.874977 on 1 procs for 634 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.755839508 -515.757093773 -515.757093773 Force two-norm initial, final = 0.657085 2.8607e-11 Force max component initial, final = 0.435051 2.14711e-11 Final line search alpha, max atom move = 1 2.14711e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74532 | 0.74532 | 0.74532 | 0.0 | 85.18 Neigh | 0.026327 | 0.026327 | 0.026327 | 0.0 | 3.01 Comm | 0.02539 | 0.02539 | 0.02539 | 0.0 | 2.90 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.08 Other | | 0.07703 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619013 -515.6871 -515.6871 88.857983 -543.24848 144.0665 665.75593 -515.6871 0 619100 -515.68891 -515.68891 -39.362883 -34.36092 -51.355434 -32.372294 -515.68891 0 619200 -515.68892 -515.68892 -2.6788476 -1.2504359 -3.6519664 -3.1341406 -515.68892 0 619300 -515.68892 -515.68892 1.1979555 1.2052966 -0.20673095 2.595301 -515.68892 0 619400 -515.68892 -515.68892 -0.0014218096 1.538362e-05 -0.0018935679 -0.0023872446 -515.68892 0 619500 -515.68892 -515.68892 -4.9346062e-05 -9.2856081e-05 -9.071494e-05 3.5532836e-05 -515.68892 0 619570 -515.68892 -515.68892 -2.5137219e-06 -1.8819373e-06 -9.6449984e-07 -4.6947287e-06 -515.68892 0 Loop time of 0.758865 on 1 procs for 557 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.68709859 -515.68891935 -515.68891935 Force two-norm initial, final = 0.716871 4.09949e-09 Force max component initial, final = 0.525922 3.7081e-09 Final line search alpha, max atom move = 1 3.7081e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64122 | 0.64122 | 0.64122 | 0.0 | 84.50 Neigh | 0.028773 | 0.028773 | 0.028773 | 0.0 | 3.79 Comm | 0.022545 | 0.022545 | 0.022545 | 0.0 | 2.97 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.08 Other | | 0.06559 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619570 -515.61482 -515.61482 161.84903 -427.31254 146.22046 766.63917 -515.61482 0 619600 -515.61685 -515.61685 49.556819 56.472902 141.57108 -49.373526 -515.61685 0 619700 -515.61698 -515.61698 4.4586307 3.1510209 -13.554301 23.779172 -515.61698 0 619800 -515.61698 -515.61698 -1.1837804 -2.1762019 -0.67061546 -0.70452373 -515.61698 0 619900 -515.61698 -515.61698 -0.13860801 -0.0065589983 -0.28922895 -0.12003608 -515.61698 0 620000 -515.61698 -515.61698 -0.0013284607 -0.0019444466 0.0063153865 -0.0083563219 -515.61698 0 620100 -515.61698 -515.61698 -0.00064562083 -0.00073366243 -0.0010744052 -0.00012879485 -515.61698 0 620200 -515.61698 -515.61698 -4.3289045e-06 -4.1397888e-06 -3.9795805e-06 -4.8673443e-06 -515.61698 0 620300 -515.61698 -515.61698 -1.790516e-06 -9.2256847e-06 1.8821555e-06 1.9719813e-06 -515.61698 0 620390 -515.61698 -515.61698 -4.6859586e-09 -1.1362747e-08 -2.3999296e-09 -2.9519928e-10 -515.61698 0 Loop time of 1.09409 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.61482191 -515.61698191 -515.61698191 Force two-norm initial, final = 0.735863 1.21575e-11 Force max component initial, final = 0.60567 8.97982e-12 Final line search alpha, max atom move = 1 8.97982e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92641 | 0.92641 | 0.92641 | 0.0 | 84.67 Neigh | 0.039183 | 0.039183 | 0.039183 | 0.0 | 3.58 Comm | 0.032099 | 0.032099 | 0.032099 | 0.0 | 2.93 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.08 Other | | 0.09534 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620390 -515.54598 -515.54598 161.01163 -436.34075 150.06693 769.3087 -515.54598 0 620400 -515.54766 -515.54766 -25.530295 -48.969142 -25.468861 -2.1528833 -515.54766 0 620500 -515.548 -515.548 1.914265 3.63282 2.697707 -0.58773188 -515.548 0 620600 -515.548 -515.548 -0.22309214 1.0517544 -1.3624533 -0.35857754 -515.548 0 620700 -515.548 -515.548 -1.75312 -1.1737325 -0.99511895 -3.0905085 -515.548 0 620800 -515.548 -515.548 -0.0048627729 0.0029977459 -0.21641672 0.19883066 -515.548 0 620900 -515.548 -515.548 -0.0019444818 -0.0027345907 0.025865143 -0.028963997 -515.548 0 621000 -515.548 -515.548 -0.00093976663 0.0058713305 -0.023682626 0.014991996 -515.548 0 621079 -515.548 -515.548 0.0011525834 0.0011431104 0.0021990018 0.00011563803 -515.548 0 Loop time of 0.924674 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.545980007 -515.547997758 -515.547997758 Force two-norm initial, final = 0.738633 3.4529e-06 Force max component initial, final = 0.607864 1.73765e-06 Final line search alpha, max atom move = 1 1.73765e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77875 | 0.77875 | 0.77875 | 0.0 | 84.22 Neigh | 0.03813 | 0.03813 | 0.03813 | 0.0 | 4.12 Comm | 0.027237 | 0.027237 | 0.027237 | 0.0 | 2.95 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.08 Other | | 0.07961 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 57 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621079 -515.48385 -515.48385 157.7801 -384.4552 145.89855 711.89696 -515.48385 0 621100 -515.48531 -515.48531 -24.782805 -23.707192 -41.639731 -9.0014915 -515.48531 0 621200 -515.48546 -515.48546 0.28125446 -3.8429506 3.5650737 1.1216402 -515.48546 0 621300 -515.48546 -515.48546 -0.18452364 -0.15012916 -0.27152955 -0.1319122 -515.48546 0 621400 -515.48546 -515.48546 0.059011978 0.06706651 0.13622047 -0.026251048 -515.48546 0 621500 -515.48546 -515.48546 0.0015570685 0.0016133251 0.0015587828 0.0014990976 -515.48546 0 621512 -515.48546 -515.48546 2.0669715e-06 -4.4876109e-05 4.7318925e-05 3.7580992e-06 -515.48546 0 Loop time of 0.569717 on 1 procs for 433 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.483849977 -515.485456534 -515.485456534 Force two-norm initial, final = 0.674744 8.41234e-08 Force max component initial, final = 0.562578 3.73968e-08 Final line search alpha, max atom move = 1 3.73968e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47947 | 0.47947 | 0.47947 | 0.0 | 84.16 Neigh | 0.024357 | 0.024357 | 0.024357 | 0.0 | 4.28 Comm | 0.01672 | 0.01672 | 0.01672 | 0.0 | 2.93 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.08 Other | | 0.04862 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621512 -515.43206 -515.43206 173.95175 -234.51528 137.96346 618.40708 -515.43206 0 621600 -515.43316 -515.43316 8.7513588 9.9998574 15.537183 0.71703599 -515.43316 0 621700 -515.43316 -515.43316 1.160861 2.1440333 -1.3982881 2.7368378 -515.43316 0 621744 -515.43316 -515.43316 0.052541918 0.070818034 0.0057122553 0.081095464 -515.43316 0 Loop time of 0.350111 on 1 procs for 232 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.43205944 -515.433164282 -515.433164282 Force two-norm initial, final = 0.554011 0.000108565 Force max component initial, final = 0.488763 6.40904e-05 Final line search alpha, max atom move = 1 6.40904e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28461 | 0.28461 | 0.28461 | 0.0 | 81.29 Neigh | 0.0241 | 0.0241 | 0.0241 | 0.0 | 6.88 Comm | 0.010819 | 0.010819 | 0.010819 | 0.0 | 3.09 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.09 Other | | 0.03023 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621744 -515.39305 -515.39305 183.93149 -81.475951 136.87631 496.39411 -515.39305 0 621800 -515.39365 -515.39365 5.4847323 7.4756595 -6.7639147 15.742452 -515.39365 0 621900 -515.39367 -515.39367 2.5260389 0.16527697 3.4338468 3.9789931 -515.39367 0 622000 -515.39367 -515.39367 0.028312834 -0.018892332 0.067396442 0.036434391 -515.39367 0 622100 -515.39367 -515.39367 -0.00013061221 4.2849732e-05 -0.00013380786 -0.00030087849 -515.39367 0 622143 -515.39367 -515.39367 5.7981595e-05 -0.00010832642 -6.4773885e-05 0.00034704509 -515.39367 0 Loop time of 0.516736 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.393048363 -515.393668668 -515.393668668 Force two-norm initial, final = 0.425471 4.44791e-07 Force max component initial, final = 0.392384 2.74323e-07 Final line search alpha, max atom move = 1 2.74323e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44123 | 0.44123 | 0.44123 | 0.0 | 85.39 Neigh | 0.014966 | 0.014966 | 0.014966 | 0.0 | 2.90 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 2.91 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.09 Other | | 0.04497 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622143 -515.36849 -515.36849 143.62785 6.0854263 76.570786 348.22732 -515.36849 0 622200 -515.36871 -515.36871 0.65290591 30.348867 -20.800263 -7.589887 -515.36871 0 622300 -515.36872 -515.36872 0.14500381 -0.17744581 0.70148679 -0.089029542 -515.36872 0 622400 -515.36872 -515.36872 -0.060328107 -0.11430717 -0.057795601 -0.0088815526 -515.36872 0 622477 -515.36872 -515.36872 -0.064607462 -0.29342043 -0.01904792 0.11864596 -515.36872 0 Loop time of 0.434194 on 1 procs for 334 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.368493537 -515.368723463 -515.368723463 Force two-norm initial, final = 0.287716 0.000258967 Force max component initial, final = 0.2753 0.000231997 Final line search alpha, max atom move = 1 0.000231997 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35768 | 0.35768 | 0.35768 | 0.0 | 82.38 Neigh | 0.026844 | 0.026844 | 0.026844 | 0.0 | 6.18 Comm | 0.013282 | 0.013282 | 0.013282 | 0.0 | 3.06 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.08 Other | | 0.03597 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622477 -515.35993 -515.35993 132.64575 128.69085 43.861856 225.38454 -515.35993 0 622500 -515.35997 -515.35997 11.44086 17.785223 10.922463 5.6148934 -515.35997 0 622600 -515.35998 -515.35998 0.87251403 -0.94258994 3.0326593 0.52747277 -515.35998 0 622700 -515.35998 -515.35998 0.10697436 0.13180269 0.21797559 -0.028855204 -515.35998 0 622729 -515.35998 -515.35998 0.0078774295 0.0506683 0.0694434 -0.096479412 -515.35998 0 Loop time of 0.320062 on 1 procs for 252 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.359926716 -515.359980444 -515.359980444 Force two-norm initial, final = 0.208925 0.000104125 Force max component initial, final = 0.178202 7.62836e-05 Final line search alpha, max atom move = 1 7.62836e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27201 | 0.27201 | 0.27201 | 0.0 | 84.99 Neigh | 0.011252 | 0.011252 | 0.011252 | 0.0 | 3.52 Comm | 0.0093143 | 0.0093143 | 0.0093143 | 0.0 | 2.91 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.08 Other | | 0.02716 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622729 -515.36687 -515.36687 100.24176 232.11723 -18.172969 86.781024 -515.36687 0 622800 -515.36695 -515.36695 -0.36209133 -0.25367774 -0.661647 -0.17094924 -515.36695 0 622900 -515.36695 -515.36695 0.0027571117 -0.050153828 0.015429467 0.042995696 -515.36695 0 623000 -515.36695 -515.36695 -0.01800855 0.010428185 -0.030191377 -0.034262457 -515.36695 0 623100 -515.36695 -515.36695 0.0037906584 0.0049813968 0.0026659918 0.0037245865 -515.36695 0 623200 -515.36695 -515.36695 -2.177188e-08 -7.5167147e-07 -3.6834758e-07 1.0547034e-06 -515.36695 0 623300 -515.36695 -515.36695 2.2825572e-09 4.3884417e-10 4.1823883e-09 2.2264392e-09 -515.36695 0 623304 -515.36695 -515.36695 -6.5659051e-09 -1.2726832e-08 1.7328777e-10 -7.1441711e-09 -515.36695 0 Loop time of 0.731677 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.366873112 -515.366949482 -515.366949482 Force two-norm initial, final = 0.20192 1.60283e-11 Force max component initial, final = 0.18354 1.00631e-11 Final line search alpha, max atom move = 1 1.00631e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64396 | 0.64396 | 0.64396 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020545 | 0.020545 | 0.020545 | 0.0 | 2.81 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.09 Other | | 0.06638 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623304 -515.38764 -515.38764 51.983639 268.66706 -32.914196 -79.801944 -515.38764 0 623400 -515.38795 -515.38795 0.51263469 -0.07603212 0.76993254 0.84400363 -515.38795 0 623500 -515.38795 -515.38795 -0.40729332 -0.44499141 -0.44950611 -0.32738244 -515.38795 0 623600 -515.38795 -515.38795 -0.090505794 -0.056701753 -0.11991606 -0.094899575 -515.38795 0 623700 -515.38795 -515.38795 -0.0042159351 -0.014587542 -0.0054279274 0.0073676639 -515.38795 0 623730 -515.38795 -515.38795 -0.014381591 -0.013106464 -0.0075020616 -0.022536247 -515.38795 0 Loop time of 0.563318 on 1 procs for 426 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.387638191 -515.38795429 -515.38795429 Force two-norm initial, final = 0.240873 2.47286e-05 Force max component initial, final = 0.212452 1.78216e-05 Final line search alpha, max atom move = 1 1.78216e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47709 | 0.47709 | 0.47709 | 0.0 | 84.69 Neigh | 0.020395 | 0.020395 | 0.020395 | 0.0 | 3.62 Comm | 0.016366 | 0.016366 | 0.016366 | 0.0 | 2.91 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.08 Other | | 0.04889 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623730 -515.42189 -515.42189 -106.40464 236.09691 -83.351495 -471.95933 -515.42189 0 623800 -515.4229 -515.4229 -10.926124 -15.765821 3.6325651 -20.645115 -515.4229 0 623900 -515.42295 -515.42295 -8.3117111 -6.5490673 -5.8864194 -12.499647 -515.42295 0 624000 -515.42295 -515.42295 -1.2733898 -2.719482 -1.0028746 -0.09781276 -515.42295 0 624100 -515.42295 -515.42295 2.558605 3.6218438 1.9693441 2.0846272 -515.42295 0 624200 -515.42295 -515.42295 0.58603556 1.1994394 -0.46398161 1.0226488 -515.42295 0 624300 -515.42295 -515.42295 0.12646018 0.034786036 0.21290041 0.13169409 -515.42295 0 624400 -515.42295 -515.42295 0.004979977 -0.0028873792 0.012366614 0.0054606963 -515.42295 0 624500 -515.42295 -515.42295 -0.00029444036 -0.00050035385 -0.00016741199 -0.00021555524 -515.42295 0 624600 -515.42295 -515.42295 -4.9244232e-08 -8.159204e-08 9.7261438e-09 -7.5866799e-08 -515.42295 0 624700 -515.42295 -515.42295 4.1726338e-09 -5.1592539e-09 -2.2009009e-09 1.9878056e-08 -515.42295 0 624747 -515.42295 -515.42295 6.9789955e-09 -4.352901e-09 3.6182669e-09 2.1671621e-08 -515.42295 0 Loop time of 1.31396 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.421889118 -515.42295293 -515.42295293 Force two-norm initial, final = 0.444955 1.78549e-11 Force max component initial, final = 0.373203 1.71381e-11 Final line search alpha, max atom move = 1 1.71381e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1169 | 1.1169 | 1.1169 | 0.0 | 85.00 Neigh | 0.043598 | 0.043598 | 0.043598 | 0.0 | 3.32 Comm | 0.038372 | 0.038372 | 0.038372 | 0.0 | 2.92 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.09 Other | | 0.1137 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624747 -515.46879 -515.46879 -206.33004 290.32536 -178.48855 -730.82694 -515.46879 0 624800 -515.47053 -515.47053 49.128357 7.2164579 78.716128 61.452486 -515.47053 0 624900 -515.47068 -515.47068 -11.447618 4.4061099 -28.486491 -10.262473 -515.47068 0 625000 -515.47069 -515.47069 -0.49287062 2.9205495 -4.0472315 -0.35192985 -515.47069 0 625100 -515.47069 -515.47069 2.633913 7.5657768 2.5340576 -2.1980953 -515.47069 0 625200 -515.47069 -515.47069 0.0025663088 -0.14511909 0.091349438 0.061468579 -515.47069 0 625300 -515.47069 -515.47069 -0.1414552 -0.20031721 -0.095941388 -0.12810701 -515.47069 0 625400 -515.47069 -515.47069 0.0006446945 -0.00044638247 0.0025414215 -0.00016095557 -515.47069 0 625415 -515.47069 -515.47069 -0.011645204 -0.01321226 -0.0072139429 -0.01450941 -515.47069 0 Loop time of 0.935698 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.468787228 -515.470691294 -515.470691294 Force two-norm initial, final = 0.661639 1.67363e-05 Force max component initial, final = 0.577831 1.1473e-05 Final line search alpha, max atom move = 1 1.1473e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74658 | 0.74658 | 0.74658 | 0.0 | 79.79 Neigh | 0.082176 | 0.082176 | 0.082176 | 0.0 | 8.78 Comm | 0.029392 | 0.029392 | 0.029392 | 0.0 | 3.14 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.08 Other | | 0.07666 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 134 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625415 -515.52523 -515.52523 -231.25339 291.42967 -207.19125 -777.99859 -515.52523 0 625500 -515.52751 -515.52751 -16.656546 -9.0207803 -35.705128 -5.2437316 -515.52751 0 625600 -515.52759 -515.52759 -0.12302681 -0.48905295 0.284221 -0.16424848 -515.52759 0 625700 -515.52759 -515.52759 0.016035562 0.016572432 0.015329262 0.016204992 -515.52759 0 625800 -515.52759 -515.52759 7.2404377e-05 0.00025706478 0.00024756229 -0.00028741394 -515.52759 0 625828 -515.52759 -515.52759 3.5526631e-07 3.9501662e-07 2.9926657e-07 3.7151574e-07 -515.52759 0 Loop time of 0.582283 on 1 procs for 413 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.525229806 -515.527590926 -515.527590926 Force two-norm initial, final = 0.705672 3.43162e-09 Force max component initial, final = 0.614993 6.77428e-10 Final line search alpha, max atom move = 0.5 3.38714e-10 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45349 | 0.45349 | 0.45349 | 0.0 | 77.88 Neigh | 0.063208 | 0.063208 | 0.063208 | 0.0 | 10.86 Comm | 0.018764 | 0.018764 | 0.018764 | 0.0 | 3.22 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.08 Other | | 0.04628 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 105 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625828 -515.5872 -515.5872 -166.94966 375.5265 -189.87275 -686.50272 -515.5872 0 625900 -515.58934 -515.58934 5.2225094 -13.075193 4.3140387 24.428683 -515.58934 0 626000 -515.58938 -515.58938 0.63669696 -0.065216209 0.75033187 1.2249752 -515.58938 0 626100 -515.58938 -515.58938 -1.849921 -1.9135143 -2.7893132 -0.84693557 -515.58938 0 626200 -515.58938 -515.58938 -0.23261443 -0.063831138 -0.12044272 -0.51356942 -515.58938 0 626237 -515.58938 -515.58938 0.02041142 0.031662169 0.026936615 0.0026354753 -515.58938 0 Loop time of 0.558152 on 1 procs for 409 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.587198163 -515.589377648 -515.589377648 Force two-norm initial, final = 0.667291 3.39604e-05 Force max component initial, final = 0.542534 2.50128e-05 Final line search alpha, max atom move = 1 2.50128e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45961 | 0.45961 | 0.45961 | 0.0 | 82.34 Neigh | 0.032998 | 0.032998 | 0.032998 | 0.0 | 5.91 Comm | 0.016903 | 0.016903 | 0.016903 | 0.0 | 3.03 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.09 Other | | 0.04806 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626237 -515.6474 -515.6474 -126.152 436.46486 -209.92114 -604.9997 -515.6474 0 626300 -515.64914 -515.64914 -25.45032 -24.705597 3.1719295 -54.817292 -515.64914 0 626400 -515.64921 -515.64921 5.9971922 10.429303 3.3537481 4.2085257 -515.64921 0 626500 -515.64921 -515.64921 0.82046711 1.2111469 0.12859487 1.1216596 -515.64921 0 626600 -515.64921 -515.64921 1.175991 0.80656911 1.5846966 1.1367073 -515.64921 0 626700 -515.64921 -515.64921 0.01035201 -0.24890731 -0.1012393 0.38120263 -515.64921 0 626800 -515.64921 -515.64921 -0.02230008 -0.0092756549 -0.015561934 -0.04206265 -515.64921 0 626900 -515.64921 -515.64921 0.00021630545 0.0017512411 -0.00023911638 -0.00086320833 -515.64921 0 627000 -515.64921 -515.64921 2.1254601e-08 3.1854688e-07 -5.1254213e-07 2.5775905e-07 -515.64921 0 627073 -515.64921 -515.64921 2.4194106e-08 4.1837646e-08 1.0260159e-08 2.0484512e-08 -515.64921 0 Loop time of 1.14257 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.647397065 -515.649214803 -515.649214803 Force two-norm initial, final = 0.639381 9.54434e-11 Force max component initial, final = 0.478033 3.30452e-11 Final line search alpha, max atom move = 1 3.30452e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94751 | 0.94751 | 0.94751 | 0.0 | 82.93 Neigh | 0.06031 | 0.06031 | 0.06031 | 0.0 | 5.28 Comm | 0.034598 | 0.034598 | 0.034598 | 0.0 | 3.03 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.09 Other | | 0.09898 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 98 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627073 -515.6978 -515.6978 -130.51513 391.55167 -311.97682 -471.12025 -515.6978 0 627100 -515.69897 -515.69897 -8.6289592 -5.6908776 -3.3043951 -16.891605 -515.69897 0 627200 -515.69909 -515.69909 4.3310149 5.246357 -7.9769606 15.723648 -515.69909 0 627300 -515.6991 -515.6991 -0.41555246 -0.71151462 -1.0093857 0.47424292 -515.6991 0 627400 -515.6991 -515.6991 -0.074291165 0.77139097 -0.72067055 -0.27359392 -515.6991 0 627500 -515.6991 -515.6991 -0.0091379926 0.024672213 -0.00038631795 -0.051699873 -515.6991 0 627600 -515.6991 -515.6991 -0.00056238773 -0.0024115124 -0.00047547943 0.0011998286 -515.6991 0 627601 -515.6991 -515.6991 0.0089279888 0.0041874423 0.011052111 0.011544413 -515.6991 0 Loop time of 0.697506 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.697797933 -515.699095521 -515.699095521 Force two-norm initial, final = 0.563175 1.30817e-05 Force max component initial, final = 0.372193 9.12102e-06 Final line search alpha, max atom move = 1 9.12102e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58379 | 0.58379 | 0.58379 | 0.0 | 83.70 Neigh | 0.033231 | 0.033231 | 0.033231 | 0.0 | 4.76 Comm | 0.02082 | 0.02082 | 0.02082 | 0.0 | 2.98 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.08 Other | | 0.05894 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627601 -515.72864 -515.72864 -110.95818 232.20854 -321.76253 -243.32055 -515.72864 0 627700 -515.7291 -515.7291 -1.7202752 10.453126 1.0082971 -16.622249 -515.7291 0 627800 -515.72911 -515.72911 -2.3350044 -2.402451 -0.024719529 -4.5778427 -515.72911 0 627900 -515.72911 -515.72911 -1.3861213 -2.3756311 -0.70596505 -1.0767677 -515.72911 0 628000 -515.72911 -515.72911 -0.3530704 -0.20051172 -0.32815291 -0.53054656 -515.72911 0 628100 -515.72911 -515.72911 -0.31323728 -0.1727214 -0.57247698 -0.19451346 -515.72911 0 628200 -515.72911 -515.72911 -0.093290012 -0.10260092 -0.1363725 -0.040896624 -515.72911 0 628300 -515.72911 -515.72911 -0.16346058 -0.10182979 -0.16078695 -0.22776501 -515.72911 0 628400 -515.72911 -515.72911 0.040482553 0.050669685 0.074745348 -0.0039673731 -515.72911 0 628500 -515.72911 -515.72911 1.8863126e-05 8.8692871e-05 1.529986e-05 -4.7403353e-05 -515.72911 0 628600 -515.72911 -515.72911 -3.3535504e-06 1.8339978e-06 -3.2304555e-06 -8.6641936e-06 -515.72911 0 628673 -515.72911 -515.72911 -2.2214561e-08 2.2943223e-08 -3.8037041e-08 -5.1549865e-08 -515.72911 0 Loop time of 1.42045 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.72864234 -515.729112203 -515.729112203 Force two-norm initial, final = 0.378129 6.45002e-11 Force max component initial, final = 0.254157 4.07194e-11 Final line search alpha, max atom move = 1 4.07194e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2191 | 1.2191 | 1.2191 | 0.0 | 85.83 Neigh | 0.03282 | 0.03282 | 0.03282 | 0.0 | 2.31 Comm | 0.041399 | 0.041399 | 0.041399 | 0.0 | 2.91 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.09 Other | | 0.1257 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628673 -515.73159 -515.73159 -28.192812 135.54845 -281.39208 61.26519 -515.73159 0 628700 -515.73166 -515.73166 -10.362464 -3.9762042 -17.644825 -9.4663619 -515.73166 0 628800 -515.73167 -515.73167 3.3203435 2.7343414 7.1873683 0.039320829 -515.73167 0 628900 -515.73167 -515.73167 -1.0435221 -5.3257138 -0.21346289 2.4086104 -515.73167 0 629000 -515.73167 -515.73167 0.32140947 0.48774314 -1.0154603 1.4919456 -515.73167 0 629100 -515.73167 -515.73167 0.50280834 1.2956019 -0.7388858 0.95170889 -515.73167 0 629200 -515.73167 -515.73167 0.027837712 0.016326336 0.046475884 0.020710915 -515.73167 0 629300 -515.73167 -515.73167 0.0046178279 0.0087162292 -0.0022024293 0.0073396839 -515.73167 0 629384 -515.73167 -515.73167 0.00019086419 0.00019638753 0.00021205685 0.00016414819 -515.73167 0 Loop time of 0.865894 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.731593214 -515.731671312 -515.731671312 Force two-norm initial, final = 0.252935 2.73599e-07 Force max component initial, final = 0.222241 1.67504e-07 Final line search alpha, max atom move = 1 1.67504e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75367 | 0.75367 | 0.75367 | 0.0 | 87.04 Neigh | 0.012528 | 0.012528 | 0.012528 | 0.0 | 1.45 Comm | 0.024717 | 0.024717 | 0.024717 | 0.0 | 2.85 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.09 Other | | 0.07405 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629384 -515.70144 -515.70144 96.260413 102.93647 -219.01255 404.85731 -515.70144 0 629400 -515.70201 -515.70201 48.538898 94.433263 99.945674 -48.762244 -515.70201 0 629500 -515.70213 -515.70213 0.080675477 1.1656757 0.17333696 -1.0969862 -515.70213 0 629600 -515.70213 -515.70213 0.14956049 -0.23799172 0.86261049 -0.17593731 -515.70213 0 629700 -515.70213 -515.70213 0.003993538 -0.028937404 0.0047769027 0.036141116 -515.70213 0 629800 -515.70213 -515.70213 -1.580371e-06 1.1192966e-05 -1.2540607e-05 -3.3934723e-06 -515.70213 0 629900 -515.70213 -515.70213 1.0202919e-08 2.9729222e-08 -2.3982294e-08 2.4861828e-08 -515.70213 0 629969 -515.70213 -515.70213 9.9885712e-09 1.2234939e-08 9.3947425e-09 8.3360323e-09 -515.70213 0 Loop time of 0.766574 on 1 procs for 585 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.701438497 -515.702134032 -515.702134032 Force two-norm initial, final = 0.389132 1.42954e-11 Force max component initial, final = 0.319755 9.66403e-12 Final line search alpha, max atom move = 1 9.66403e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63974 | 0.63974 | 0.63974 | 0.0 | 83.45 Neigh | 0.039386 | 0.039386 | 0.039386 | 0.0 | 5.14 Comm | 0.022939 | 0.022939 | 0.022939 | 0.0 | 2.99 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.09 Other | | 0.06368 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629969 -515.6402 -515.6402 241.41546 84.80252 -145.86396 785.30782 -515.6402 0 630000 -515.64246 -515.64246 56.648328 4.2219743 77.483059 88.239949 -515.64246 0 630100 -515.64259 -515.64259 -9.5944579 -10.085748 -3.8951393 -14.802486 -515.64259 0 630200 -515.64259 -515.64259 5.3186216 7.5166128 2.4537383 5.9855138 -515.64259 0 630300 -515.64259 -515.64259 -0.11957342 -0.30413428 0.059329527 -0.11391549 -515.64259 0 630400 -515.64259 -515.64259 -0.0022994193 -0.015094897 -0.024315374 0.032512014 -515.64259 0 630500 -515.64259 -515.64259 0.00076184097 0.00089964523 0.00093963848 0.00044623918 -515.64259 0 630600 -515.64259 -515.64259 2.7275939e-05 9.0983028e-05 6.2802855e-05 -7.1958066e-05 -515.64259 0 630700 -515.64259 -515.64259 1.7375979e-06 2.6063499e-06 2.5561358e-06 5.030806e-08 -515.64259 0 630755 -515.64259 -515.64259 -9.6073193e-09 -5.793883e-09 -5.4081944e-09 -1.761988e-08 -515.64259 0 Loop time of 1.02918 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.640201209 -515.642593243 -515.642593243 Force two-norm initial, final = 0.670219 1.92868e-11 Force max component initial, final = 0.620305 1.39165e-11 Final line search alpha, max atom move = 1 1.39165e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87414 | 0.87414 | 0.87414 | 0.0 | 84.93 Neigh | 0.035637 | 0.035637 | 0.035637 | 0.0 | 3.46 Comm | 0.030382 | 0.030382 | 0.030382 | 0.0 | 2.95 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.08 Other | | 0.08795 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630755 -515.55605 -515.55605 297.19616 -53.029246 -124.2396 1068.8573 -515.55605 0 630800 -515.56031 -515.56031 36.620645 2.3717262 30.093534 77.396674 -515.56031 0 630900 -515.5605 -515.5605 0.079903544 -6.1899807 -3.9795483 10.40924 -515.5605 0 631000 -515.5605 -515.5605 3.1144121 2.1556277 6.7584813 0.42912716 -515.5605 0 631100 -515.5605 -515.5605 0.92044562 0.0065166729 -0.38440898 3.1392292 -515.5605 0 631200 -515.5605 -515.5605 -0.010786969 -0.020465756 -0.10181439 0.089919237 -515.5605 0 631300 -515.5605 -515.5605 -0.00080981437 -0.00044176122 -0.0011049951 -0.00088268684 -515.5605 0 631400 -515.5605 -515.5605 4.7440424e-07 6.6909021e-06 7.4360299e-06 -1.2703719e-05 -515.5605 0 631500 -515.5605 -515.5605 6.2568395e-09 2.0454194e-08 6.9113617e-08 -7.0797293e-08 -515.5605 0 631539 -515.5605 -515.5605 3.9894683e-08 4.1271822e-08 6.8125256e-08 1.0286969e-08 -515.5605 0 Loop time of 1.04526 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.556052116 -515.560501409 -515.560501409 Force two-norm initial, final = 0.902547 6.45152e-11 Force max component initial, final = 0.844454 5.38396e-11 Final line search alpha, max atom move = 1 5.38396e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86104 | 0.86104 | 0.86104 | 0.0 | 82.38 Neigh | 0.064222 | 0.064222 | 0.064222 | 0.0 | 6.14 Comm | 0.03173 | 0.03173 | 0.03173 | 0.0 | 3.04 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.08 Other | | 0.08717 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631539 -515.45944 -515.45944 295.14468 -231.58702 -114.43018 1231.4512 -515.45944 0 631600 -515.46503 -515.46503 7.5750061 66.383315 -20.776511 -22.881786 -515.46503 0 631700 -515.46512 -515.46512 -0.252401 -0.23839171 -0.081095792 -0.4377155 -515.46512 0 631800 -515.46512 -515.46512 0.1342025 1.1168964 -1.066182 0.35189316 -515.46512 0 631900 -515.46512 -515.46512 -0.0068067773 -0.0088886265 0.067093874 -0.078625579 -515.46512 0 632000 -515.46512 -515.46512 -0.00057716615 -0.0037749033 -0.001693909 0.0037373139 -515.46512 0 632100 -515.46512 -515.46512 -1.6778728e-05 -4.8536818e-05 -3.0242439e-05 2.8443072e-05 -515.46512 0 632169 -515.46512 -515.46512 9.2689245e-08 -6.592222e-07 -5.7756227e-07 1.5148522e-06 -515.46512 0 Loop time of 0.8566 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.459444892 -515.465119697 -515.465119697 Force two-norm initial, final = 1.05531 2.14909e-09 Force max component initial, final = 0.973194 1.19697e-09 Final line search alpha, max atom move = 1 1.19697e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70315 | 0.70315 | 0.70315 | 0.0 | 82.09 Neigh | 0.053804 | 0.053804 | 0.053804 | 0.0 | 6.28 Comm | 0.026378 | 0.026378 | 0.026378 | 0.0 | 3.08 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.08 Other | | 0.07245 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632169 -515.35685 -515.35685 329.3335 -286.05737 -55.508497 1329.5664 -515.35685 0 632200 -515.36302 -515.36302 4.5126371 26.732817 3.6038155 -16.798721 -515.36302 0 632300 -515.36335 -515.36335 0.52589809 -0.17040507 0.84277754 0.90532181 -515.36335 0 632400 -515.36336 -515.36336 0.65237182 -0.26808086 0.10827301 2.1169233 -515.36336 0 632500 -515.36336 -515.36336 -1.1157688 -0.40864175 -1.4622236 -1.476441 -515.36336 0 632600 -515.36336 -515.36336 0.8589856 1.392086 0.69263352 0.49223727 -515.36336 0 632700 -515.36336 -515.36336 0.093235109 -0.1124158 0.10993436 0.28218676 -515.36336 0 632800 -515.36336 -515.36336 -0.21311476 0.002062882 -0.14476984 -0.49663732 -515.36336 0 632900 -515.36336 -515.36336 0.043005028 0.0078604458 -0.12713023 0.24828487 -515.36336 0 633000 -515.36336 -515.36336 -0.0061887809 0.009457064 0.017403615 -0.045427021 -515.36336 0 633100 -515.36336 -515.36336 -0.0039870427 -0.003574579 -0.0031820231 -0.0052045261 -515.36336 0 633200 -515.36336 -515.36336 -0.00034705911 -0.00108444 -0.00097511809 0.0010183808 -515.36336 0 633300 -515.36336 -515.36336 -6.5650993e-06 -9.1395633e-06 -9.4360623e-06 -1.1196722e-06 -515.36336 0 633400 -515.36336 -515.36336 3.5361751e-09 4.6884125e-09 9.2877183e-09 -3.3676056e-09 -515.36336 0 633500 -515.36336 -515.36336 -2.6330129e-10 -4.0310028e-09 -1.3485175e-09 4.5896164e-09 -515.36336 0 633513 -515.36336 -515.36336 2.987432e-09 6.5535716e-09 4.3932038e-09 -1.9844793e-09 -515.36336 0 Loop time of 1.68619 on 1 procs for 1344 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.356851164 -515.363356694 -515.363356694 Force two-norm initial, final = 1.14325 6.70148e-12 Force max component initial, final = 1.05101 5.18292e-12 Final line search alpha, max atom move = 1 5.18292e-12 Iterations, force evaluations = 1344 2688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4374 | 1.4374 | 1.4374 | 0.0 | 85.25 Neigh | 0.052628 | 0.052628 | 0.052628 | 0.0 | 3.12 Comm | 0.049188 | 0.049188 | 0.049188 | 0.0 | 2.92 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.02 Modify | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.09 Other | | 0.1452 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633513 -515.25585 -515.25585 428.1202 -174.92492 5.9837451 1453.3018 -515.25585 0 633600 -515.26302 -515.26302 -0.86900138 -16.081614 25.510066 -12.035456 -515.26302 0 633700 -515.26309 -515.26309 1.564315 0.7256842 1.0851134 2.8821475 -515.26309 0 633800 -515.2631 -515.2631 0.58986074 0.11840833 0.70352762 0.94764628 -515.2631 0 633900 -515.2631 -515.2631 -0.0075192492 -0.063777822 -0.043443415 0.084663489 -515.2631 0 634000 -515.2631 -515.2631 -4.602261e-05 -0.00023641821 -0.00017514915 0.00027349953 -515.2631 0 634100 -515.2631 -515.2631 -4.3644762e-06 -6.1030435e-06 -8.370907e-06 1.3805219e-06 -515.2631 0 634164 -515.2631 -515.2631 -1.2048324e-07 -4.6885044e-08 -1.5303106e-09 -3.1303438e-07 -515.2631 0 Loop time of 0.887459 on 1 procs for 651 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.255848303 -515.263095515 -515.263095515 Force two-norm initial, final = 1.22482 2.63296e-10 Force max component initial, final = 1.14914 2.47497e-10 Final line search alpha, max atom move = 1 2.47497e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73669 | 0.73669 | 0.73669 | 0.0 | 83.01 Neigh | 0.04691 | 0.04691 | 0.04691 | 0.0 | 5.29 Comm | 0.026746 | 0.026746 | 0.026746 | 0.0 | 3.01 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.09 Other | | 0.07621 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634164 -515.22946 -515.22946 191.89087 28.15241 -25.039593 572.55981 -515.22946 0 634200 -515.23023 -515.23023 4.6667478 25.831925 4.2980209 -16.129702 -515.23023 0 634300 -515.23027 -515.23027 0.30104083 -2.8426117 3.108632 0.63710221 -515.23027 0 634400 -515.23027 -515.23027 0.39175524 0.64191055 0.0027847572 0.53057042 -515.23027 0 634500 -515.23027 -515.23027 0.0076128862 0.0060625514 0.0083117354 0.0084643717 -515.23027 0 634600 -515.23027 -515.23027 -5.7764382e-09 1.117183e-08 -2.4369462e-08 -4.1316834e-09 -515.23027 0 634664 -515.23027 -515.23027 -1.2663655e-08 -2.5130961e-08 -1.5523994e-09 -1.1307604e-08 -515.23027 0 Loop time of 0.687156 on 1 procs for 500 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.229456968 -515.230274226 -515.230274226 Force two-norm initial, final = 0.469156 2.26794e-11 Force max component initial, final = 0.452895 1.98821e-11 Final line search alpha, max atom move = 1 1.98821e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56882 | 0.56882 | 0.56882 | 0.0 | 82.78 Neigh | 0.038505 | 0.038505 | 0.038505 | 0.0 | 5.60 Comm | 0.020653 | 0.020653 | 0.020653 | 0.0 | 3.01 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.08 Other | | 0.05845 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634664 -515.13101 -515.13101 432.33432 -194.36296 10.622984 1480.7429 -515.13101 0 634700 -515.13783 -515.13783 78.474864 153.48342 -32.58364 114.52482 -515.13783 0 634800 -515.13817 -515.13817 7.013245 10.350897 -19.04302 29.731857 -515.13817 0 634900 -515.13817 -515.13817 -1.2890677 -1.2739964 -1.540162 -1.0530447 -515.13817 0 635000 -515.13817 -515.13817 -0.211403 -0.32304888 -0.028888425 -0.2822717 -515.13817 0 635100 -515.13817 -515.13817 -0.0049890458 0.019019306 -0.03674833 0.0027618869 -515.13817 0 635200 -515.13817 -515.13817 -0.0048552384 0.003277986 -0.010213283 -0.0076304179 -515.13817 0 635300 -515.13817 -515.13817 5.1843778e-06 0.00026001199 -9.9961907e-05 -0.00014449695 -515.13817 0 635400 -515.13817 -515.13817 8.4370907e-08 2.0275443e-06 3.4699129e-06 -5.2443445e-06 -515.13817 0 635445 -515.13817 -515.13817 3.7169894e-08 4.854914e-08 3.0230517e-09 5.993749e-08 -515.13817 0 Loop time of 1.02511 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.131013874 -515.138169794 -515.138169794 Force two-norm initial, final = 1.24452 9.79404e-11 Force max component initial, final = 1.17145 4.74138e-11 Final line search alpha, max atom move = 1 4.74138e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85967 | 0.85967 | 0.85967 | 0.0 | 83.86 Neigh | 0.0466 | 0.0466 | 0.0466 | 0.0 | 4.55 Comm | 0.030902 | 0.030902 | 0.030902 | 0.0 | 3.01 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.08 Other | | 0.08693 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635445 -515.05264 -515.05264 409.17419 -197.7147 39.215763 1386.0215 -515.05264 0 635500 -515.05847 -515.05847 -5.7075056 20.95346 -27.35608 -10.719896 -515.05847 0 635600 -515.05865 -515.05865 6.4636803 5.0366995 10.351307 4.0030346 -515.05865 0 635700 -515.05866 -515.05866 0.4847579 0.95692566 0.83780855 -0.34046052 -515.05866 0 635800 -515.05866 -515.05866 0.79029458 -0.20682775 0.71070525 1.8670062 -515.05866 0 635900 -515.05866 -515.05866 -0.81742506 -0.93751036 0.033987549 -1.5487524 -515.05866 0 636000 -515.05866 -515.05866 0.08306809 -0.021379049 -0.20275114 0.47333446 -515.05866 0 636100 -515.05866 -515.05866 -0.14879028 -0.22268592 -0.17256885 -0.05111606 -515.05866 0 636200 -515.05866 -515.05866 0.0011912727 0.028406443 -0.0011073702 -0.023725255 -515.05866 0 636300 -515.05866 -515.05866 6.514175e-05 -0.00034850915 0.00072731449 -0.00018338009 -515.05866 0 636400 -515.05866 -515.05866 3.940867e-07 5.0758568e-08 -1.9808886e-06 3.1123901e-06 -515.05866 0 636500 -515.05866 -515.05866 3.8115076e-08 -4.8124579e-07 1.0329988e-06 -4.3740774e-07 -515.05866 0 636537 -515.05866 -515.05866 5.3287237e-08 7.5453448e-08 -8.678826e-08 1.7119652e-07 -515.05866 0 Loop time of 1.38633 on 1 procs for 1092 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.052642883 -515.058658083 -515.058658083 Force two-norm initial, final = 1.1634 1.69272e-10 Force max component initial, final = 1.09694 1.3548e-10 Final line search alpha, max atom move = 1 1.3548e-10 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.185 | 1.185 | 1.185 | 0.0 | 85.48 Neigh | 0.038475 | 0.038475 | 0.038475 | 0.0 | 2.78 Comm | 0.040661 | 0.040661 | 0.040661 | 0.0 | 2.93 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.08 Other | | 0.1207 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636537 -514.9874 -514.9874 259.35152 -325.18271 -49.328599 1152.5659 -514.9874 0 636600 -514.99159 -514.99159 -3.0482397 -5.759194 -3.5273067 0.14178163 -514.99159 0 636700 -514.99165 -514.99165 -3.1644267 -5.5968361 1.306746 -5.2031898 -514.99165 0 636800 -514.99165 -514.99165 0.77464395 -0.52074296 4.1639445 -1.3192697 -514.99165 0 636900 -514.99165 -514.99165 -0.55122931 -0.26779238 -1.0772399 -0.30865567 -514.99165 0 637000 -514.99165 -514.99165 -0.0034698061 0.042659386 -0.026901747 -0.026167057 -514.99165 0 637100 -514.99165 -514.99165 -0.00041657927 0.002454493 -0.0031707162 -0.0005335146 -514.99165 0 637200 -514.99165 -514.99165 -0.00030133748 0.00035037488 -0.00041570235 -0.00083868498 -514.99165 0 637300 -514.99165 -514.99165 -1.2265903e-06 -1.1453373e-06 -1.3234287e-06 -1.2110049e-06 -514.99165 0 637355 -514.99165 -514.99165 -1.9884631e-08 -1.6799524e-08 -9.9668328e-10 -4.1857686e-08 -514.99165 0 Loop time of 1.07473 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.987396716 -514.99165476 -514.99165476 Force two-norm initial, final = 0.993731 5.63394e-11 Force max component initial, final = 0.912519 3.31361e-11 Final line search alpha, max atom move = 1 3.31361e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90819 | 0.90819 | 0.90819 | 0.0 | 84.50 Neigh | 0.038857 | 0.038857 | 0.038857 | 0.0 | 3.62 Comm | 0.032075 | 0.032075 | 0.032075 | 0.0 | 2.98 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.08 Other | | 0.09452 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637355 -514.93428 -514.93428 237.11109 -223.13204 -34.703829 969.16914 -514.93428 0 637400 -514.93697 -514.93697 38.046793 53.830203 9.8399272 50.470249 -514.93697 0 637500 -514.93703 -514.93703 0.72861649 6.9023086 -13.41301 8.6965507 -514.93703 0 637600 -514.93703 -514.93703 0.16542022 -0.25380579 1.8981797 -1.1481132 -514.93703 0 637700 -514.93703 -514.93703 0.78817736 -0.16406721 1.3429723 1.185627 -514.93703 0 637800 -514.93703 -514.93703 0.034672696 0.037194795 0.0076053203 0.059217973 -514.93703 0 637900 -514.93703 -514.93703 0.0083384211 -0.011918434 0.0084021949 0.028531503 -514.93703 0 638000 -514.93703 -514.93703 -0.0023248688 -0.020680531 -0.0085235192 0.022229444 -514.93703 0 638100 -514.93703 -514.93703 0.0073841293 0.023340083 -0.0086061042 0.0074184092 -514.93703 0 638200 -514.93703 -514.93703 1.3544707e-07 -3.1292044e-06 2.9887539e-06 5.4679167e-07 -514.93703 0 638300 -514.93703 -514.93703 -1.3437125e-08 -2.0167936e-08 -1.7872426e-08 -2.271013e-09 -514.93703 0 638400 -514.93703 -514.93703 1.8446722e-09 4.430546e-09 3.0534906e-09 -1.9500199e-09 -514.93703 0 638493 -514.93703 -514.93703 2.5851245e-09 1.8872204e-09 5.4273978e-09 4.4075531e-10 -514.93703 0 Loop time of 1.50095 on 1 procs for 1138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.934284778 -514.93703241 -514.93703241 Force two-norm initial, final = 0.825513 5.30712e-12 Force max component initial, final = 0.76751 4.29885e-12 Final line search alpha, max atom move = 1 4.29885e-12 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2806 | 1.2806 | 1.2806 | 0.0 | 85.32 Neigh | 0.040437 | 0.040437 | 0.040437 | 0.0 | 2.69 Comm | 0.044302 | 0.044302 | 0.044302 | 0.0 | 2.95 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.08 Other | | 0.1342 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638493 -514.89332 -514.89332 149.45656 -185.19233 -66.470325 700.03232 -514.89332 0 638500 -514.89449 -514.89449 -17.226567 -80.496294 -61.758139 90.574732 -514.89449 0 638600 -514.89487 -514.89487 -1.1265015 1.8444881 -2.0427864 -3.1812061 -514.89487 0 638700 -514.89488 -514.89488 -0.47919696 -0.29522811 -0.31432087 -0.82804191 -514.89488 0 638800 -514.89488 -514.89488 -0.19673886 0.081213817 -0.13629028 -0.53514011 -514.89488 0 638900 -514.89488 -514.89488 0.10462531 0.14327022 0.059535426 0.11107028 -514.89488 0 639000 -514.89488 -514.89488 -0.03801903 -0.06120245 -0.010739116 -0.042115525 -514.89488 0 639100 -514.89488 -514.89488 0.0072258488 0.0053613774 0.0061366512 0.010179518 -514.89488 0 639200 -514.89488 -514.89488 -0.00011511751 -0.00011656729 -0.00011693817 -0.00011184706 -514.89488 0 639300 -514.89488 -514.89488 -7.4681461e-09 -3.2208889e-08 1.7607942e-08 -7.8034913e-09 -514.89488 0 639348 -514.89488 -514.89488 2.9154021e-08 2.2557298e-08 2.8591329e-08 3.6313435e-08 -514.89488 0 Loop time of 1.14227 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.893318994 -514.894877449 -514.894877449 Force two-norm initial, final = 0.606128 4.6567e-11 Force max component initial, final = 0.554475 2.87609e-11 Final line search alpha, max atom move = 1 2.87609e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96765 | 0.96765 | 0.96765 | 0.0 | 84.71 Neigh | 0.038288 | 0.038288 | 0.038288 | 0.0 | 3.35 Comm | 0.033785 | 0.033785 | 0.033785 | 0.0 | 2.96 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.09 Other | | 0.1013 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639348 -514.8642 -514.8642 83.779958 -139.7384 -77.276446 468.35472 -514.8642 0 639400 -514.86493 -514.86493 -17.181773 -13.71202 3.4549354 -41.288233 -514.86493 0 639500 -514.86494 -514.86494 0.58431516 2.1462682 2.4077092 -2.8010318 -514.86494 0 639600 -514.86494 -514.86494 -0.13718723 -0.63762389 -0.064726739 0.29078894 -514.86494 0 639700 -514.86494 -514.86494 -0.022889348 -0.0090082737 -0.0094418343 -0.050217935 -514.86494 0 639800 -514.86494 -514.86494 -0.00098177781 -0.00053640954 -0.0011037541 -0.0013051697 -514.86494 0 639900 -514.86494 -514.86494 -4.2908837e-07 1.3348429e-06 1.2075484e-06 -3.8296565e-06 -514.86494 0 640000 -514.86494 -514.86494 1.1245015e-09 -4.3965551e-09 5.2670233e-09 2.5030362e-09 -514.86494 0 640011 -514.86494 -514.86494 8.5335824e-09 -1.8878404e-08 3.0675029e-08 1.3804122e-08 -514.86494 0 Loop time of 0.866223 on 1 procs for 663 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.86419575 -514.864942943 -514.864942943 Force two-norm initial, final = 0.413553 3.06738e-11 Force max component initial, final = 0.371015 2.43019e-11 Final line search alpha, max atom move = 1 2.43019e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74614 | 0.74614 | 0.74614 | 0.0 | 86.14 Neigh | 0.015709 | 0.015709 | 0.015709 | 0.0 | 1.81 Comm | 0.025689 | 0.025689 | 0.025689 | 0.0 | 2.97 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.08 Other | | 0.0778 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640011 -514.84723 -514.84723 55.244689 -57.320182 -57.781058 280.83531 -514.84723 0 640100 -514.84749 -514.84749 0.41218167 1.0187977 -0.066176327 0.28392364 -514.84749 0 640200 -514.84749 -514.84749 -0.20323754 0.00023489215 -0.46046908 -0.14947844 -514.84749 0 640300 -514.84749 -514.84749 -0.013220357 -0.0021805292 0.0071482897 -0.04462883 -514.84749 0 640400 -514.84749 -514.84749 0.0042743999 0.0053377911 0.0031919766 0.004293432 -514.84749 0 640500 -514.84749 -514.84749 -2.5922357e-08 -9.452371e-08 -3.4647582e-08 5.140422e-08 -514.84749 0 640543 -514.84749 -514.84749 1.0362935e-08 9.3841789e-09 9.8357916e-09 1.1868835e-08 -514.84749 0 Loop time of 0.692091 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.847227392 -514.847494136 -514.847494136 Force two-norm initial, final = 0.244398 1.57677e-11 Force max component initial, final = 0.222485 9.40253e-12 Final line search alpha, max atom move = 1 9.40253e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58976 | 0.58976 | 0.58976 | 0.0 | 85.21 Neigh | 0.019392 | 0.019392 | 0.019392 | 0.0 | 2.80 Comm | 0.020347 | 0.020347 | 0.020347 | 0.0 | 2.94 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.08 Other | | 0.06188 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640543 -514.84276 -514.84276 13.254272 15.725695 -48.660085 72.697206 -514.84276 0 640600 -514.84279 -514.84279 0.073897768 0.021024491 0.078297367 0.12237145 -514.84279 0 640700 -514.84279 -514.84279 0.98777873 1.3837753 0.68818039 0.89138049 -514.84279 0 640800 -514.84279 -514.84279 -0.043417338 0.043751807 -0.11797342 -0.056030395 -514.84279 0 640900 -514.84279 -514.84279 0.010523315 0.036147665 0.014302423 -0.018880143 -514.84279 0 641000 -514.84279 -514.84279 -5.2943791e-05 -4.0298231e-05 -8.0182406e-05 -3.8350736e-05 -514.84279 0 641100 -514.84279 -514.84279 -5.6436058e-08 -4.5792178e-08 2.4567934e-09 -1.2597279e-07 -514.84279 0 641200 -514.84279 -514.84279 1.8534884e-08 1.5160917e-08 2.8062144e-08 1.238159e-08 -514.84279 0 641245 -514.84279 -514.84279 -1.7046507e-09 -4.9246747e-09 -1.2032782e-09 1.0140007e-09 -514.84279 0 Loop time of 0.889364 on 1 procs for 702 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.842758349 -514.842786683 -514.842786683 Force two-norm initial, final = 0.0749049 6.21096e-12 Force max component initial, final = 0.0575955 3.90165e-12 Final line search alpha, max atom move = 1 3.90165e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77426 | 0.77426 | 0.77426 | 0.0 | 87.06 Neigh | 0.0068219 | 0.0068219 | 0.0068219 | 0.0 | 0.77 Comm | 0.026075 | 0.026075 | 0.026075 | 0.0 | 2.93 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.09 Other | | 0.08122 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641245 -514.85079 -514.85079 -28.231629 88.144719 -39.84175 -132.99786 -514.85079 0 641300 -514.85086 -514.85086 3.5095075 2.05282 7.1847997 1.2909028 -514.85086 0 641400 -514.85086 -514.85086 -0.54657152 -0.099135006 -2.2444004 0.70382089 -514.85086 0 641500 -514.85086 -514.85086 -0.80064903 -1.2761709 -1.1564295 0.030653295 -514.85086 0 641600 -514.85086 -514.85086 0.012888646 0.028621564 0.027767661 -0.017723286 -514.85086 0 641700 -514.85086 -514.85086 -0.0082681012 0.029953294 -0.0063160455 -0.048441552 -514.85086 0 641800 -514.85086 -514.85086 0.0010258562 -3.2234393e-05 -0.0042930062 0.0074028092 -514.85086 0 641900 -514.85086 -514.85086 -0.00010717597 0.00089540524 0.00011276813 -0.0013297013 -514.85086 0 642000 -514.85086 -514.85086 1.7519848e-05 4.0221231e-06 1.0850037e-05 3.7687384e-05 -514.85086 0 642100 -514.85086 -514.85086 3.7049408e-09 1.000807e-08 1.3474631e-08 -1.2367878e-08 -514.85086 0 642200 -514.85086 -514.85086 -1.6984288e-09 -8.5297437e-09 -8.4323241e-10 4.2776898e-09 -514.85086 0 642300 -514.85086 -514.85086 4.9608223e-09 6.7192031e-09 3.2284861e-09 4.9347777e-09 -514.85086 0 642305 -514.85086 -514.85086 2.1993596e-09 -2.4076489e-09 4.9052992e-09 4.1004285e-09 -514.85086 0 Loop time of 1.33187 on 1 procs for 1060 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.850790697 -514.850857018 -514.850857018 Force two-norm initial, final = 0.135634 5.53968e-12 Force max component initial, final = 0.105371 3.88635e-12 Final line search alpha, max atom move = 1 3.88635e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1652 | 1.1652 | 1.1652 | 0.0 | 87.49 Neigh | 0.0057747 | 0.0057747 | 0.0057747 | 0.0 | 0.43 Comm | 0.038163 | 0.038163 | 0.038163 | 0.0 | 2.87 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.09 Other | | 0.1213 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642305 -514.87124 -514.87124 -67.280787 160.49143 -30.602564 -331.73123 -514.87124 0 642400 -514.87162 -514.87162 -0.54275062 -1.0204655 -0.1861321 -0.4216543 -514.87162 0 642500 -514.87162 -514.87162 -0.40120684 -0.042740565 -0.59353623 -0.56734371 -514.87162 0 642600 -514.87162 -514.87162 -0.42028663 -0.55402435 -0.79580739 0.088971859 -514.87162 0 642700 -514.87162 -514.87162 0.072854405 0.025793348 0.086824172 0.1059457 -514.87162 0 642800 -514.87162 -514.87162 0.064967217 0.16225008 0.11302668 -0.080375104 -514.87162 0 642900 -514.87162 -514.87162 0.0082723361 0.026193425 0.018935671 -0.020312088 -514.87162 0 643000 -514.87162 -514.87162 0.0461537 0.040524799 0.034166434 0.063769866 -514.87162 0 643100 -514.87162 -514.87162 6.2473921e-06 8.7550107e-06 -1.8436206e-07 1.0171528e-05 -514.87162 0 643125 -514.87162 -514.87162 -4.7497842e-06 1.662394e-05 1.6273753e-05 -4.7147046e-05 -514.87162 0 Loop time of 1.04761 on 1 procs for 820 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.871242765 -514.871615705 -514.871615705 Force two-norm initial, final = 0.306347 4.36021e-08 Force max component initial, final = 0.262816 3.73538e-08 Final line search alpha, max atom move = 1 3.73538e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91201 | 0.91201 | 0.91201 | 0.0 | 87.06 Neigh | 0.0091095 | 0.0091095 | 0.0091095 | 0.0 | 0.87 Comm | 0.030071 | 0.030071 | 0.030071 | 0.0 | 2.87 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.09 Other | | 0.09523 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643125 -514.90389 -514.90389 -102.03054 233.26829 -20.198656 -519.16126 -514.90389 0 643200 -514.90481 -514.90481 11.884756 15.155896 18.89089 1.6074812 -514.90481 0 643300 -514.90482 -514.90482 0.010388315 0.23943033 0.0086400174 -0.2169054 -514.90482 0 643400 -514.90482 -514.90482 -0.18907447 -0.18454935 -0.19477404 -0.18790002 -514.90482 0 643500 -514.90482 -514.90482 0.0053826935 0.027989363 -0.035918997 0.024077714 -514.90482 0 643600 -514.90482 -514.90482 0.00023758109 0.0008578661 0.0033461237 -0.0034912466 -514.90482 0 643638 -514.90482 -514.90482 0.0017538124 0.00016070234 0.0021886147 0.00291212 -514.90482 0 Loop time of 0.657363 on 1 procs for 513 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.903891797 -514.904817744 -514.904817744 Force two-norm initial, final = 0.472583 2.89432e-06 Force max component initial, final = 0.411284 2.30714e-06 Final line search alpha, max atom move = 1 2.30714e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55475 | 0.55475 | 0.55475 | 0.0 | 84.39 Neigh | 0.024755 | 0.024755 | 0.024755 | 0.0 | 3.77 Comm | 0.019566 | 0.019566 | 0.019566 | 0.0 | 2.98 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.09 Other | | 0.0576 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643638 -514.94814 -514.94814 -120.81385 320.86636 -7.2110172 -676.0969 -514.94814 0 643700 -514.94978 -514.94978 80.992506 116.56921 55.8855 70.522811 -514.94978 0 643800 -514.94984 -514.94984 -0.094501949 -0.38762998 0.011297917 0.092826216 -514.94984 0 643900 -514.94984 -514.94984 -1.4094917 -0.76713002 -1.4028283 -2.0585169 -514.94984 0 644000 -514.94984 -514.94984 -1.3259419 -1.3857606 -1.636752 -0.95531303 -514.94984 0 644100 -514.94984 -514.94984 -0.052113485 -0.060074382 -0.030026535 -0.066239537 -514.94984 0 644200 -514.94984 -514.94984 -0.0040427596 -0.01349871 0.023891893 -0.022521462 -514.94984 0 644300 -514.94984 -514.94984 -0.0039332198 0.0080826024 0.0017955959 -0.021677858 -514.94984 0 644400 -514.94984 -514.94984 -1.6127237e-05 4.1433454e-05 -0.00013189141 4.2076243e-05 -514.94984 0 644500 -514.94984 -514.94984 4.7695712e-08 -1.0579294e-05 -5.0416844e-06 1.5764065e-05 -514.94984 0 644600 -514.94984 -514.94984 1.5745222e-08 3.8339274e-08 2.4600846e-08 -1.5704452e-08 -514.94984 0 644629 -514.94984 -514.94984 -2.5594874e-08 5.1930936e-08 -3.7528528e-08 -9.1187031e-08 -514.94984 0 Loop time of 1.23464 on 1 procs for 991 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.9481449 -514.949842371 -514.949842371 Force two-norm initial, final = 0.621919 9.76372e-11 Force max component initial, final = 0.535559 7.22381e-11 Final line search alpha, max atom move = 1 7.22381e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0475 | 1.0475 | 1.0475 | 0.0 | 84.84 Neigh | 0.042639 | 0.042639 | 0.042639 | 0.0 | 3.45 Comm | 0.036575 | 0.036575 | 0.036575 | 0.0 | 2.96 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.09 Other | | 0.1066 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644629 -515.00429 -515.00429 -190.59524 304.02832 5.4389665 -881.25302 -515.00429 0 644700 -515.007 -515.007 -0.40167504 16.661322 37.844496 -55.710843 -515.007 0 644800 -515.00706 -515.00706 -0.64170356 -1.1910297 -1.0140063 0.2799253 -515.00706 0 644900 -515.00706 -515.00706 2.9106061 5.9712092 3.5006221 -0.74001288 -515.00706 0 645000 -515.00706 -515.00706 -0.01340634 0.21294472 0.018213414 -0.27137715 -515.00706 0 645100 -515.00706 -515.00706 0.0042232767 0.0045625594 0.0084058254 -0.00029855476 -515.00706 0 645151 -515.00706 -515.00706 -0.00054018749 0.00037523498 -0.0011009413 -0.00089485612 -515.00706 0 Loop time of 0.717442 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.004293254 -515.007063298 -515.007063298 Force two-norm initial, final = 0.775322 1.49426e-06 Force max component initial, final = 0.697983 8.71846e-07 Final line search alpha, max atom move = 1 8.71846e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58019 | 0.58019 | 0.58019 | 0.0 | 80.87 Neigh | 0.054596 | 0.054596 | 0.054596 | 0.0 | 7.61 Comm | 0.022415 | 0.022415 | 0.022415 | 0.0 | 3.12 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.09 Other | | 0.05951 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 84 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645151 -515.0729 -515.0729 -288.17503 256.64585 15.117153 -1136.2881 -515.0729 0 645200 -515.07713 -515.07713 -23.251665 -35.933744 -24.376483 -9.4447664 -515.07713 0 645300 -515.07731 -515.07731 -2.3957359 0.055308706 -6.4144318 -0.8280847 -515.07731 0 645400 -515.07732 -515.07732 -1.1876765 0.078088917 0.2561487 -3.8972671 -515.07732 0 645500 -515.07732 -515.07732 -0.73044716 -2.0000406 -0.041819914 -0.14948101 -515.07732 0 645600 -515.07732 -515.07732 0.001712823 0.00055312057 0.0033036882 0.0012816603 -515.07732 0 645627 -515.07732 -515.07732 -0.0013950537 0.0067265305 -0.0066687786 -0.004242913 -515.07732 0 Loop time of 0.643833 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.07290157 -515.077317064 -515.077317064 Force two-norm initial, final = 0.964865 8.4797e-06 Force max component initial, final = 0.899814 5.32456e-06 Final line search alpha, max atom move = 1 5.32456e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51948 | 0.51948 | 0.51948 | 0.0 | 80.69 Neigh | 0.050833 | 0.050833 | 0.050833 | 0.0 | 7.90 Comm | 0.019811 | 0.019811 | 0.019811 | 0.0 | 3.08 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.08 Other | | 0.05305 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 81 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645627 -515.15726 -515.15726 -471.04244 72.435566 -48.154636 -1437.4082 -515.15726 0 645700 -515.16372 -515.16372 -9.758459 -1.9455829 -9.2155967 -18.114197 -515.16372 0 645800 -515.16385 -515.16385 -1.1434378 -0.77583676 -0.86151624 -1.7929603 -515.16385 0 645900 -515.16386 -515.16386 0.1143599 -0.022248194 0.13387779 0.23145009 -515.16386 0 646000 -515.16386 -515.16386 0.0001319066 -0.00024666427 0.0016901639 -0.0010477798 -515.16386 0 646100 -515.16386 -515.16386 9.8149336e-07 -3.3672888e-07 -3.8704413e-07 3.6682531e-06 -515.16386 0 646105 -515.16386 -515.16386 1.2598322e-07 -5.7534435e-07 -7.1189519e-07 1.6651892e-06 -515.16386 0 Loop time of 0.66101 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.157261505 -515.163856306 -515.163856306 Force two-norm initial, final = 1.18772 2.00699e-09 Force max component initial, final = 1.13794 1.31835e-09 Final line search alpha, max atom move = 1 1.31835e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52985 | 0.52985 | 0.52985 | 0.0 | 80.16 Neigh | 0.056107 | 0.056107 | 0.056107 | 0.0 | 8.49 Comm | 0.020312 | 0.020312 | 0.020312 | 0.0 | 3.07 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.08 Other | | 0.05406 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646105 -515.2603 -515.2603 -534.07348 5.4850908 -32.398451 -1575.3071 -515.2603 0 646200 -515.26817 -515.26817 2.7224656 14.801675 -6.9824369 0.34815911 -515.26817 0 646300 -515.2682 -515.2682 2.6706642 3.6751679 3.6161302 0.72069437 -515.2682 0 646400 -515.2682 -515.2682 0.96609111 1.0305324 0.61487699 1.2528639 -515.2682 0 646500 -515.2682 -515.2682 -0.0018220815 0.045252077 -0.048900851 -0.0018174702 -515.2682 0 646600 -515.2682 -515.2682 -3.157857e-05 -0.00010150778 4.4054702e-05 -3.7282627e-05 -515.2682 0 646700 -515.2682 -515.2682 -4.1017631e-06 -4.0818315e-06 -4.3485282e-06 -3.8749297e-06 -515.2682 0 646800 -515.2682 -515.2682 2.1587023e-08 2.0685049e-08 4.0227042e-08 3.848978e-09 -515.2682 0 646836 -515.2682 -515.2682 1.5715533e-08 6.1871462e-09 1.3419951e-08 2.7539502e-08 -515.2682 0 Loop time of 0.982184 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.260302495 -515.268202117 -515.268202117 Force two-norm initial, final = 1.30025 2.7243e-11 Force max component initial, final = 1.24656 2.1794e-11 Final line search alpha, max atom move = 1 2.1794e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83418 | 0.83418 | 0.83418 | 0.0 | 84.93 Neigh | 0.032515 | 0.032515 | 0.032515 | 0.0 | 3.31 Comm | 0.029034 | 0.029034 | 0.029034 | 0.0 | 2.96 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.09 Other | | 0.08539 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646836 -515.37858 -515.37858 -484.82759 66.743613 27.441593 -1548.668 -515.37858 0 646900 -515.3864 -515.3864 -36.698224 -42.942968 -57.967331 -9.1843744 -515.3864 0 647000 -515.38667 -515.38667 3.8320382 1.2749135 16.57262 -6.3514192 -515.38667 0 647100 -515.38668 -515.38668 2.8300612 0.41251135 0.77544156 7.3022306 -515.38668 0 647200 -515.38668 -515.38668 0.038960282 -0.020940597 -0.024935477 0.16275692 -515.38668 0 647300 -515.38668 -515.38668 6.418107e-06 -2.3024694e-08 8.4413386e-06 1.0836007e-05 -515.38668 0 647375 -515.38668 -515.38668 -3.6603797e-07 -7.040007e-07 -6.8619737e-08 -3.2549348e-07 -515.38668 0 Loop time of 0.746165 on 1 procs for 539 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.378577072 -515.386676618 -515.386676618 Force two-norm initial, final = 1.28445 1.017e-09 Force max component initial, final = 1.2249 5.56536e-10 Final line search alpha, max atom move = 1 5.56536e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59505 | 0.59505 | 0.59505 | 0.0 | 79.75 Neigh | 0.066964 | 0.066964 | 0.066964 | 0.0 | 8.97 Comm | 0.023318 | 0.023318 | 0.023318 | 0.0 | 3.13 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.08 Other | | 0.06011 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647375 -515.50411 -515.50411 -382.19672 213.38204 77.426994 -1437.3992 -515.50411 0 647400 -515.51073 -515.51073 280.23707 424.79603 115.80832 300.10686 -515.51073 0 647500 -515.51155 -515.51155 5.9081111 0.97368618 1.5436787 15.206968 -515.51155 0 647600 -515.51157 -515.51157 -3.9706827 -3.8232844 -4.2679039 -3.82086 -515.51157 0 647700 -515.51157 -515.51157 0.42591035 -0.37839636 1.9468735 -0.29074606 -515.51157 0 647800 -515.51157 -515.51157 -0.74306205 -1.1733262 -0.67018068 -0.3856793 -515.51157 0 647900 -515.51157 -515.51157 -0.12597188 -0.27300992 -0.049691082 -0.055214632 -515.51157 0 648000 -515.51157 -515.51157 -0.0075239699 -0.0037224543 -0.01193534 -0.0069141153 -515.51157 0 648002 -515.51157 -515.51157 0.00022953055 -0.0024374524 0.0025424098 0.00058363424 -515.51157 0 Loop time of 0.862642 on 1 procs for 627 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.504113665 -515.511571329 -515.511571329 Force two-norm initial, final = 1.20952 4.01385e-06 Force max component initial, final = 1.13641 2.00933e-06 Final line search alpha, max atom move = 1 2.00933e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71456 | 0.71456 | 0.71456 | 0.0 | 82.83 Neigh | 0.04932 | 0.04932 | 0.04932 | 0.0 | 5.72 Comm | 0.025479 | 0.025479 | 0.025479 | 0.0 | 2.95 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.08 Other | | 0.07243 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648002 -515.62733 -515.62733 -288.00848 293.12724 107.8985 -1265.0512 -515.62733 0 648100 -515.63328 -515.63328 22.324336 2.8167163 14.878436 49.277855 -515.63328 0 648200 -515.63339 -515.63339 5.8176206 16.67385 0.84463804 -0.065626287 -515.63339 0 648300 -515.63339 -515.63339 2.8509952 1.3896753 3.2350379 3.9282725 -515.63339 0 648400 -515.63339 -515.63339 1.0858224 1.4746046 0.52222834 1.2606341 -515.63339 0 648500 -515.63339 -515.63339 -0.069462107 -0.57180129 0.20969114 0.15372383 -515.63339 0 648600 -515.63339 -515.63339 -0.14619232 -0.16585338 -0.09032588 -0.18239769 -515.63339 0 648700 -515.63339 -515.63339 0.0097811984 0.043961487 -0.003416531 -0.01120136 -515.63339 0 648800 -515.63339 -515.63339 -0.00015937519 -0.00014170699 -0.00015179028 -0.00018462828 -515.63339 0 648866 -515.63339 -515.63339 -1.2532642e-07 -1.2408261e-07 -1.2290885e-07 -1.2898778e-07 -515.63339 0 Loop time of 1.15542 on 1 procs for 864 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.627333437 -515.633391294 -515.633391294 Force two-norm initial, final = 1.08531 2.06319e-10 Force max component initial, final = 0.999805 1.01963e-10 Final line search alpha, max atom move = 1 1.01963e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9515 | 0.9515 | 0.9515 | 0.0 | 82.35 Neigh | 0.071133 | 0.071133 | 0.071133 | 0.0 | 6.16 Comm | 0.034941 | 0.034941 | 0.034941 | 0.0 | 3.02 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.08 Other | | 0.09672 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 122 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648866 -515.73689 -515.73689 -243.84552 180.25575 155.75122 -1067.5435 -515.73689 0 648900 -515.7409 -515.7409 29.926125 70.655672 23.226587 -4.1038853 -515.7409 0 649000 -515.74118 -515.74118 -0.77258167 -5.7384871 0.45967408 2.961068 -515.74118 0 649100 -515.74118 -515.74118 -0.11584628 0.16349342 0.22575119 -0.73678347 -515.74118 0 649200 -515.74118 -515.74118 0.34038063 0.27178526 0.5786449 0.17071172 -515.74118 0 649300 -515.74118 -515.74118 -0.035535288 -0.075742334 -0.085741333 0.054877802 -515.74118 0 649400 -515.74118 -515.74118 -0.0008893935 -0.0015081084 -0.00048863613 -0.00067143598 -515.74118 0 649500 -515.74118 -515.74118 -1.1132952e-07 -6.8217778e-07 6.3578838e-08 2.8461037e-07 -515.74118 0 649600 -515.74118 -515.74118 9.9259138e-10 7.0379381e-09 2.7209961e-08 -3.1270124e-08 -515.74118 0 649604 -515.74118 -515.74118 4.5002388e-09 1.3978002e-08 -4.2549581e-09 3.7776721e-09 -515.74118 0 Loop time of 1.01171 on 1 procs for 738 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.736886157 -515.74118423 -515.74118423 Force two-norm initial, final = 0.91193 1.31154e-11 Force max component initial, final = 0.843492 1.10405e-11 Final line search alpha, max atom move = 1 1.10405e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84148 | 0.84148 | 0.84148 | 0.0 | 83.17 Neigh | 0.053141 | 0.053141 | 0.053141 | 0.0 | 5.25 Comm | 0.030202 | 0.030202 | 0.030202 | 0.0 | 2.99 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.08 Other | | 0.08592 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649604 -515.8212 -515.8212 -167.25719 36.538226 222.27595 -760.58573 -515.8212 0 649700 -515.8235 -515.8235 0.96366786 -8.2361964 2.5646916 8.5625084 -515.8235 0 649800 -515.82353 -515.82353 9.103966 14.23888 8.3209534 4.7520647 -515.82353 0 649900 -515.82353 -515.82353 1.1000466 1.9654866 1.0224097 0.31224354 -515.82353 0 650000 -515.82353 -515.82353 0.0092357299 0.016822244 0.030927115 -0.020042169 -515.82353 0 650014 -515.82353 -515.82353 0.027738193 0.03546792 0.018501668 0.02924499 -515.82353 0 Loop time of 0.585146 on 1 procs for 410 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.82120454 -515.823526448 -515.823526448 Force two-norm initial, final = 0.662651 5.25836e-05 Force max component initial, final = 0.600835 2.80132e-05 Final line search alpha, max atom move = 1 2.80132e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47197 | 0.47197 | 0.47197 | 0.0 | 80.66 Neigh | 0.046495 | 0.046495 | 0.046495 | 0.0 | 7.95 Comm | 0.017968 | 0.017968 | 0.017968 | 0.0 | 3.07 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.08 Other | | 0.04818 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 77 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650014 -515.87206 -515.87206 -69.298225 -82.157514 306.57698 -432.31414 -515.87206 0 650100 -515.87277 -515.87277 -22.788559 -36.374784 -7.196673 -24.794221 -515.87277 0 650200 -515.87278 -515.87278 0.43722508 -0.17576924 2.320171 -0.8327265 -515.87278 0 650300 -515.87278 -515.87278 -0.053423306 -0.7657141 0.99327425 -0.38783006 -515.87278 0 650400 -515.87278 -515.87278 -0.10636779 -0.22329515 -0.04559698 -0.050211251 -515.87278 0 650500 -515.87278 -515.87278 -0.00058749496 -0.0039105649 -0.0023375569 0.0044856369 -515.87278 0 650600 -515.87278 -515.87278 2.7764963e-05 -0.00050524956 0.00086075631 -0.00027221186 -515.87278 0 650664 -515.87278 -515.87278 -4.5665762e-05 -2.2675111e-05 0.00017144462 -0.00028576679 -515.87278 0 Loop time of 0.858051 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.872059771 -515.872780029 -515.872780029 Force two-norm initial, final = 0.440508 7.06742e-07 Force max component initial, final = 0.341468 2.2574e-07 Final line search alpha, max atom move = 1 2.2574e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72687 | 0.72687 | 0.72687 | 0.0 | 84.71 Neigh | 0.030504 | 0.030504 | 0.030504 | 0.0 | 3.56 Comm | 0.024921 | 0.024921 | 0.024921 | 0.0 | 2.90 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.09 Other | | 0.07488 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650664 -515.88657 -515.88657 2.9106184 -207.43311 337.84608 -121.68112 -515.88657 0 650700 -515.88665 -515.88665 -3.7661331 -7.544967 0.26577204 -4.0192044 -515.88665 0 650800 -515.88666 -515.88666 -2.0148688 -4.1211429 -0.040668503 -1.882795 -515.88666 0 650900 -515.88666 -515.88666 -0.11884333 1.2105938 -1.03876 -0.5283638 -515.88666 0 651000 -515.88666 -515.88666 0.10319396 -0.073426321 0.12420393 0.25880427 -515.88666 0 651100 -515.88666 -515.88666 1.2001099e-05 -0.00049508248 0.00060110829 -7.002251e-05 -515.88666 0 651199 -515.88666 -515.88666 -8.2603445e-08 5.8236343e-07 6.2833835e-07 -1.4585121e-06 -515.88666 0 Loop time of 0.68835 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.88657398 -515.886660302 -515.886660302 Force two-norm initial, final = 0.329197 1.37899e-09 Force max component initial, final = 0.266837 1.15202e-09 Final line search alpha, max atom move = 1 1.15202e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59041 | 0.59041 | 0.59041 | 0.0 | 85.77 Neigh | 0.018116 | 0.018116 | 0.018116 | 0.0 | 2.63 Comm | 0.019751 | 0.019751 | 0.019751 | 0.0 | 2.87 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.09 Other | | 0.05936 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651199 -515.86639 -515.86639 40.990006 -406.14108 326.58076 202.53035 -515.86639 0 651200 -515.86645 -515.86645 -65.588055 -50.915752 -44.92048 -100.92793 -515.86645 0 651300 -515.86668 -515.86668 1.1299231 11.933948 -4.3073331 -4.2368462 -515.86668 0 651400 -515.86668 -515.86668 -0.12363633 1.151815 -2.6602519 1.1375279 -515.86668 0 651500 -515.86668 -515.86668 0.13790427 0.26003379 -0.2000496 0.35372863 -515.86668 0 651600 -515.86668 -515.86668 1.7018886 1.864242 1.4898994 1.7515243 -515.86668 0 651700 -515.86668 -515.86668 0.0029956237 -0.0039571996 -7.1780839e-05 0.013015851 -515.86668 0 651800 -515.86668 -515.86668 6.3885986e-07 1.6364678e-05 3.699405e-05 -5.1442148e-05 -515.86668 0 651900 -515.86668 -515.86668 3.7990738e-08 2.1672587e-07 -2.6435503e-07 1.6160137e-07 -515.86668 0 652000 -515.86668 -515.86668 4.7414805e-09 2.9158117e-09 1.306272e-09 1.0002358e-08 -515.86668 0 652034 -515.86668 -515.86668 6.1611329e-09 1.0758258e-08 7.774467e-09 -4.9326394e-11 -515.86668 0 Loop time of 1.05601 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.866388751 -515.866676703 -515.866676703 Force two-norm initial, final = 0.44745 1.3573e-11 Force max component initial, final = 0.320778 8.49912e-12 Final line search alpha, max atom move = 1 8.49912e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91597 | 0.91597 | 0.91597 | 0.0 | 86.74 Neigh | 0.016527 | 0.016527 | 0.016527 | 0.0 | 1.57 Comm | 0.029883 | 0.029883 | 0.029883 | 0.0 | 2.83 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.09 Other | | 0.09248 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652034 -515.81877 -515.81877 53.042409 -522.08784 233.14719 448.06787 -515.81877 0 652100 -515.81965 -515.81965 -4.1111466 -3.2324002 -2.6788616 -6.422178 -515.81965 0 652200 -515.81965 -515.81965 0.5587614 1.1329853 0.24780548 0.29549344 -515.81965 0 652300 -515.81965 -515.81965 -0.045116232 0.076965531 -0.34603856 0.13372433 -515.81965 0 652400 -515.81965 -515.81965 -0.0043044752 -0.016262223 0.097227258 -0.093878461 -515.81965 0 652500 -515.81965 -515.81965 -0.00036641208 -0.00050498341 -0.00073191018 0.00013765734 -515.81965 0 652600 -515.81965 -515.81965 -2.5132963e-07 -2.7465556e-07 -2.1123699e-07 -2.6809635e-07 -515.81965 0 652700 -515.81965 -515.81965 -7.6057953e-08 3.5881505e-08 -1.6071523e-07 -1.0334013e-07 -515.81965 0 652757 -515.81965 -515.81965 2.708759e-08 1.7207835e-08 1.6084041e-08 4.7970892e-08 -515.81965 0 Loop time of 0.937605 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.818770753 -515.819649902 -515.819649902 Force two-norm initial, final = 0.589432 4.22733e-11 Force max component initial, final = 0.412368 3.78851e-11 Final line search alpha, max atom move = 1 3.78851e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82018 | 0.82018 | 0.82018 | 0.0 | 87.48 Neigh | 0.0068338 | 0.0068338 | 0.0068338 | 0.0 | 0.73 Comm | 0.026356 | 0.026356 | 0.026356 | 0.0 | 2.81 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.09 Other | | 0.08321 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652757 -515.75535 -515.75535 72.466423 -555.82107 181.99386 591.22648 -515.75535 0 652800 -515.75676 -515.75676 -10.458507 -0.7033872 -12.437474 -18.23466 -515.75676 0 652900 -515.75681 -515.75681 -6.4769747 -9.2401504 -6.2500101 -3.9407636 -515.75681 0 653000 -515.75681 -515.75681 -0.50074441 -2.3786713 -0.17838997 1.054828 -515.75681 0 653100 -515.75681 -515.75681 -0.032009965 -0.0018040026 -0.10460257 0.010376674 -515.75681 0 653145 -515.75681 -515.75681 0.0046207537 0.016031197 0.016570094 -0.01873903 -515.75681 0 Loop time of 0.517752 on 1 procs for 388 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.755352734 -515.756812292 -515.756812292 Force two-norm initial, final = 0.68047 3.94022e-05 Force max component initial, final = 0.466999 1.47995e-05 Final line search alpha, max atom move = 1 1.47995e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43101 | 0.43101 | 0.43101 | 0.0 | 83.25 Neigh | 0.02715 | 0.02715 | 0.02715 | 0.0 | 5.24 Comm | 0.015353 | 0.015353 | 0.015353 | 0.0 | 2.97 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.09 Other | | 0.04369 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653145 -515.68627 -515.68627 137.57477 -450.81176 174.22695 689.30912 -515.68627 0 653200 -515.68805 -515.68805 21.591002 19.513672 27.477192 17.782142 -515.68805 0 653300 -515.68808 -515.68808 5.06081 6.5111997 3.4263523 5.244878 -515.68808 0 653400 -515.68808 -515.68808 0.38049316 0.65312479 1.3758476 -0.88749292 -515.68808 0 653500 -515.68808 -515.68808 -0.03809485 0.057034707 -0.17817076 0.0068515048 -515.68808 0 653600 -515.68808 -515.68808 0.002235892 0.0003069921 0.0041285204 0.0022721633 -515.68808 0 653700 -515.68808 -515.68808 -4.6141971e-05 1.266491e-05 -0.00011826763 -3.282319e-05 -515.68808 0 653800 -515.68808 -515.68808 -2.0725271e-06 -2.7676935e-05 2.1562497e-05 -1.0314418e-07 -515.68808 0 653900 -515.68808 -515.68808 2.2365074e-08 1.0191775e-07 -7.6559739e-08 4.1737212e-08 -515.68808 0 653902 -515.68808 -515.68808 2.1607737e-08 1.4104483e-08 -3.7766601e-07 4.2838474e-07 -515.68808 0 Loop time of 1.04213 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.686267461 -515.688084757 -515.688084757 Force two-norm initial, final = 0.694283 5.54579e-10 Force max component initial, final = 0.544513 3.38357e-10 Final line search alpha, max atom move = 1 3.38357e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88422 | 0.88422 | 0.88422 | 0.0 | 84.85 Neigh | 0.034262 | 0.034262 | 0.034262 | 0.0 | 3.29 Comm | 0.03069 | 0.03069 | 0.03069 | 0.0 | 2.94 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.09 Other | | 0.09187 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653902 -515.61893 -515.61893 152.18453 -431.18027 173.85926 713.8746 -515.61893 0 654000 -515.62069 -515.62069 -8.5629931 -1.7634053 -23.246402 -0.67917193 -515.62069 0 654100 -515.62071 -515.62071 -2.0342909 -4.5630692 2.8172197 -4.3570231 -515.62071 0 654200 -515.62072 -515.62072 -0.8361967 0.1232357 -1.910246 -0.72157986 -515.62072 0 654300 -515.62072 -515.62072 -0.071016607 -1.5383154 1.385313 -0.060047418 -515.62072 0 654400 -515.62072 -515.62072 -0.10353028 -0.067377614 -0.20854996 -0.034663271 -515.62072 0 654500 -515.62072 -515.62072 0.010198619 0.039774414 -0.0039715684 -0.0052069876 -515.62072 0 654600 -515.62072 -515.62072 -0.00022173247 -0.001962574 0.00060100143 0.00069637514 -515.62072 0 654700 -515.62072 -515.62072 -2.345612e-06 -2.0608564e-06 -2.1722317e-06 -2.8037478e-06 -515.62072 0 654800 -515.62072 -515.62072 -1.2820543e-07 -5.6573173e-08 -1.0768914e-07 -2.2035397e-07 -515.62072 0 654819 -515.62072 -515.62072 1.0273811e-09 1.6068906e-08 -7.7492059e-11 -1.2909271e-08 -515.62072 0 Loop time of 1.22305 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.618929649 -515.620717019 -515.620717019 Force two-norm initial, final = 0.700862 1.92929e-11 Force max component initial, final = 0.563983 1.26989e-11 Final line search alpha, max atom move = 1 1.26989e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0148 | 1.0148 | 1.0148 | 0.0 | 82.97 Neigh | 0.066962 | 0.066962 | 0.066962 | 0.0 | 5.47 Comm | 0.036741 | 0.036741 | 0.036741 | 0.0 | 3.00 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.08 Other | | 0.1033 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654819 -515.55713 -515.55713 138.63142 -414.29357 163.64523 666.5426 -515.55713 0 654900 -515.55857 -515.55857 4.2536348 14.06101 -1.5470939 0.24698889 -515.55857 0 655000 -515.55858 -515.55858 -0.70985686 -0.44813277 -0.96961186 -0.71182595 -515.55858 0 655100 -515.55858 -515.55858 -0.0025081407 -0.0082766227 0.020302664 -0.019550463 -515.55858 0 655183 -515.55858 -515.55858 8.3292628e-05 -0.0062507823 0.005871266 0.00062939422 -515.55858 0 Loop time of 0.503087 on 1 procs for 364 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.557133824 -515.558579482 -515.558579482 Force two-norm initial, final = 0.656549 6.90731e-06 Force max component initial, final = 0.526655 4.94035e-06 Final line search alpha, max atom move = 1 4.94035e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40151 | 0.40151 | 0.40151 | 0.0 | 79.81 Neigh | 0.044125 | 0.044125 | 0.044125 | 0.0 | 8.77 Comm | 0.015889 | 0.015889 | 0.015889 | 0.0 | 3.16 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.08 Other | | 0.04109 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655183 -515.50467 -515.50467 164.29295 -248.94659 155.06455 586.76088 -515.50467 0 655200 -515.50556 -515.50556 14.002318 36.217486 -6.8761238 12.665593 -515.50556 0 655300 -515.50568 -515.50568 -1.1905741 -0.95513197 -0.62443145 -1.9921588 -515.50568 0 655400 -515.50568 -515.50568 0.0395043 0.33929016 0.3668572 -0.58763445 -515.50568 0 655500 -515.50568 -515.50568 0.20672006 0.37239576 0.19148624 0.056278164 -515.50568 0 655600 -515.50568 -515.50568 0.0020521693 0.0043000437 -0.0063512325 0.0082076969 -515.50568 0 655700 -515.50568 -515.50568 0.0064822636 0.0092291064 0.0061544428 0.0040632416 -515.50568 0 655800 -515.50568 -515.50568 -0.00010705035 -0.00041626068 0.0029940704 -0.0028989608 -515.50568 0 655819 -515.50568 -515.50568 0.00017308219 -0.001212764 0.00016270333 0.0015693072 -515.50568 0 Loop time of 0.86014 on 1 procs for 636 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.504670888 -515.505684904 -515.505684904 Force two-norm initial, final = 0.537367 1.76789e-06 Force max component initial, final = 0.463672 1.24002e-06 Final line search alpha, max atom move = 1 1.24002e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72848 | 0.72848 | 0.72848 | 0.0 | 84.69 Neigh | 0.030144 | 0.030144 | 0.030144 | 0.0 | 3.50 Comm | 0.025285 | 0.025285 | 0.025285 | 0.0 | 2.94 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.09 Other | | 0.07534 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655819 -515.46431 -515.46431 151.98366 -127.54288 116.10282 467.39105 -515.46431 0 655900 -515.46486 -515.46486 -5.3450395 -7.6426934 13.688034 -22.08046 -515.46486 0 656000 -515.46486 -515.46486 -0.3719548 0.21063179 -0.67774819 -0.64874799 -515.46486 0 656100 -515.46486 -515.46486 0.15171452 -0.25686037 0.65152445 0.060479492 -515.46486 0 656200 -515.46486 -515.46486 -0.25792952 -0.24892434 -0.2124961 -0.31236812 -515.46486 0 656300 -515.46486 -515.46486 -0.005845817 -0.034047885 -0.0046048442 0.021115278 -515.46486 0 656400 -515.46486 -515.46486 0.0010145473 0.0092258629 0.023476079 -0.0296583 -515.46486 0 656500 -515.46486 -515.46486 0.016836905 0.0017046203 -0.016286227 0.065092323 -515.46486 0 656600 -515.46486 -515.46486 0.001395422 0.0011544762 0.0017119248 0.0013198649 -515.46486 0 656700 -515.46486 -515.46486 -2.6459006e-07 -2.4345301e-06 -1.1246383e-06 2.7653983e-06 -515.46486 0 656800 -515.46486 -515.46486 2.4031749e-09 -6.3469028e-08 -1.3121742e-08 8.3800295e-08 -515.46486 0 656841 -515.46486 -515.46486 2.2198446e-09 4.2614313e-09 -4.4365069e-09 6.8346094e-09 -515.46486 0 Loop time of 1.36916 on 1 procs for 1022 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.464305953 -515.464860303 -515.464860303 Force two-norm initial, final = 0.406281 1.09122e-11 Force max component initial, final = 0.36939 5.40137e-12 Final line search alpha, max atom move = 1 5.40137e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1763 | 1.1763 | 1.1763 | 0.0 | 85.92 Neigh | 0.030207 | 0.030207 | 0.030207 | 0.0 | 2.21 Comm | 0.039541 | 0.039541 | 0.039541 | 0.0 | 2.89 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.09 Other | | 0.1216 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656841 -515.43854 -515.43854 111.66711 -43.086024 41.366267 336.72108 -515.43854 0 656900 -515.43873 -515.43873 10.356669 37.179196 3.7913702 -9.9005581 -515.43873 0 657000 -515.43874 -515.43874 -0.42090965 0.0943688 -0.60555961 -0.75153813 -515.43874 0 657100 -515.43874 -515.43874 -0.097924813 -0.055684314 -0.53433577 0.29624565 -515.43874 0 657200 -515.43874 -515.43874 -0.51567963 -0.3588745 -0.79487654 -0.39328786 -515.43874 0 657300 -515.43874 -515.43874 0.0035902569 -0.022850531 -0.023208798 0.0568301 -515.43874 0 657400 -515.43874 -515.43874 0.0038041801 -0.0020324615 -0.0052593455 0.018704347 -515.43874 0 657500 -515.43874 -515.43874 0.00035688887 -0.00036900721 0.00016237995 0.0012772939 -515.43874 0 657600 -515.43874 -515.43874 2.9094383e-07 3.0982616e-06 2.6720945e-07 -2.4926395e-06 -515.43874 0 657700 -515.43874 -515.43874 -1.6388491e-08 -2.8389619e-08 -7.7259538e-09 -1.3049901e-08 -515.43874 0 657792 -515.43874 -515.43874 5.3870167e-10 -1.9141517e-10 -2.2970523e-09 4.1045725e-09 -515.43874 0 Loop time of 1.21887 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.438537135 -515.438736669 -515.438736669 Force two-norm initial, final = 0.27536 5.03704e-12 Force max component initial, final = 0.266149 3.24423e-12 Final line search alpha, max atom move = 1 3.24423e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.057 | 1.057 | 1.057 | 0.0 | 86.72 Neigh | 0.018382 | 0.018382 | 0.018382 | 0.0 | 1.51 Comm | 0.034628 | 0.034628 | 0.034628 | 0.0 | 2.84 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.09 Other | | 0.1076 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657792 -515.42834 -515.42834 124.70402 122.09673 33.928409 218.08691 -515.42834 0 657800 -515.42837 -515.42837 -9.2712597 0.55539115 -22.751903 -5.6172669 -515.42837 0 657900 -515.42839 -515.42839 0.62467596 1.1886997 -1.1059193 1.7912475 -515.42839 0 658000 -515.42839 -515.42839 0.1993462 0.2714692 -0.048636611 0.37520602 -515.42839 0 658100 -515.42839 -515.42839 -0.010025253 -0.0086879968 -0.025168513 0.00378075 -515.42839 0 658200 -515.42839 -515.42839 3.1741655e-05 2.2581916e-05 4.3065418e-05 2.9577632e-05 -515.42839 0 658296 -515.42839 -515.42839 4.068564e-08 4.4663095e-08 6.8614792e-08 8.7790341e-09 -515.42839 0 Loop time of 0.650399 on 1 procs for 504 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.428343246 -515.428393337 -515.428393337 Force two-norm initial, final = 0.200141 6.80707e-11 Force max component initial, final = 0.172393 5.42437e-11 Final line search alpha, max atom move = 1 5.42437e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55749 | 0.55749 | 0.55749 | 0.0 | 85.71 Neigh | 0.016383 | 0.016383 | 0.016383 | 0.0 | 2.52 Comm | 0.019026 | 0.019026 | 0.019026 | 0.0 | 2.93 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.08 Other | | 0.05686 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658296 -515.43338 -515.43338 139.87493 291.00696 27.787756 100.83009 -515.43338 0 658300 -515.4334 -515.4334 -60.114598 110.4172 -117.50892 -173.25207 -515.4334 0 658400 -515.43344 -515.43344 0.31521825 0.90098288 0.084250591 -0.039578711 -515.43344 0 658500 -515.43344 -515.43344 0.1519997 0.23394871 0.30289198 -0.080841603 -515.43344 0 658600 -515.43344 -515.43344 0.03675639 0.11682768 0.095891503 -0.10245002 -515.43344 0 658700 -515.43344 -515.43344 0.00088618989 0.0045257764 0.0026382305 -0.0045054372 -515.43344 0 658800 -515.43344 -515.43344 0.00037746862 0.00059091833 0.00073280849 -0.00019132097 -515.43344 0 658900 -515.43344 -515.43344 6.5386002e-06 9.0260462e-06 7.4616322e-06 3.1281222e-06 -515.43344 0 659000 -515.43344 -515.43344 -1.8534456e-08 -1.4773423e-07 4.4365938e-08 4.7764929e-08 -515.43344 0 659060 -515.43344 -515.43344 1.9594926e-08 1.5108726e-08 2.6874117e-09 4.0988641e-08 -515.43344 0 Loop time of 0.991602 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.433375224 -515.433444777 -515.433444777 Force two-norm initial, final = 0.248156 3.47739e-11 Force max component initial, final = 0.230053 3.24051e-11 Final line search alpha, max atom move = 1 3.24051e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87138 | 0.87138 | 0.87138 | 0.0 | 87.88 Neigh | 0.0020468 | 0.0020468 | 0.0020468 | 0.0 | 0.21 Comm | 0.027705 | 0.027705 | 0.027705 | 0.0 | 2.79 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.09 Other | | 0.08941 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659060 -515.45249 -515.45249 -16.990545 242.47792 -72.716983 -220.73257 -515.45249 0 659100 -515.45291 -515.45291 -6.9026097 -28.236162 -17.188063 24.716396 -515.45291 0 659200 -515.45294 -515.45294 2.7626453 3.00036 2.7011083 2.5864675 -515.45294 0 659300 -515.45294 -515.45294 0.90619677 2.1613333 -0.14618496 0.70344199 -515.45294 0 659400 -515.45295 -515.45295 0.29183883 0.37911737 0.39504009 0.10135904 -515.45295 0 659500 -515.45295 -515.45295 0.0097884329 0.050881565 0.047445728 -0.068961994 -515.45295 0 659600 -515.45295 -515.45295 -0.11176049 -0.12763259 -0.098239119 -0.10940975 -515.45295 0 659612 -515.45295 -515.45295 0.049760867 0.10971149 0.056161262 -0.016590156 -515.45295 0 Loop time of 0.746496 on 1 procs for 552 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.45249058 -515.452945302 -515.452945302 Force two-norm initial, final = 0.282062 0.000100364 Force max component initial, final = 0.191702 8.67265e-05 Final line search alpha, max atom move = 1 8.67265e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62104 | 0.62104 | 0.62104 | 0.0 | 83.19 Neigh | 0.038305 | 0.038305 | 0.038305 | 0.0 | 5.13 Comm | 0.022624 | 0.022624 | 0.022624 | 0.0 | 3.03 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.08 Other | | 0.06374 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659612 -515.48589 -515.48589 -125.57938 248.96156 -148.297 -477.40269 -515.48589 0 659700 -515.48694 -515.48694 -1.2692997 33.232795 -6.8814359 -30.159258 -515.48694 0 659800 -515.48695 -515.48695 0.38954384 3.0954694 0.52611846 -2.4529563 -515.48695 0 659900 -515.48695 -515.48695 -0.56916511 -2.2019075 -0.12732576 0.62173789 -515.48695 0 660000 -515.48695 -515.48695 -0.74833405 -1.1166079 0.33641831 -1.4648126 -515.48695 0 660044 -515.48695 -515.48695 -0.038103498 -0.031573775 0.055994402 -0.13873112 -515.48695 0 Loop time of 0.578125 on 1 procs for 432 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.485887407 -515.486954711 -515.486954711 Force two-norm initial, final = 0.462253 0.000125417 Force max component initial, final = 0.377416 0.000109683 Final line search alpha, max atom move = 1 0.000109683 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46992 | 0.46992 | 0.46992 | 0.0 | 81.28 Neigh | 0.042451 | 0.042451 | 0.042451 | 0.0 | 7.34 Comm | 0.017709 | 0.017709 | 0.017709 | 0.0 | 3.06 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.08 Other | | 0.0475 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660044 -515.53235 -515.53235 -163.46574 356.27469 -201.6352 -645.03672 -515.53235 0 660100 -515.53396 -515.53396 -57.182916 -53.657453 -37.625624 -80.265672 -515.53396 0 660200 -515.53401 -515.53401 -0.52589154 -1.2494311 -0.23947191 -0.08877155 -515.53401 0 660300 -515.53401 -515.53401 0.55049743 -0.13212888 0.61409801 1.1695232 -515.53401 0 660400 -515.53401 -515.53401 0.11136031 1.2876552 1.0385661 -1.9921404 -515.53401 0 660500 -515.53401 -515.53401 0.021714587 -0.067657434 0.15077336 -0.017972166 -515.53401 0 660540 -515.53401 -515.53401 0.066512558 0.079457926 0.090932062 0.029147685 -515.53401 0 Loop time of 0.68602 on 1 procs for 496 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.532353209 -515.534014132 -515.534014132 Force two-norm initial, final = 0.626808 0.000105188 Force max component initial, final = 0.509861 7.18672e-05 Final line search alpha, max atom move = 1 7.18672e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56559 | 0.56559 | 0.56559 | 0.0 | 82.45 Neigh | 0.040287 | 0.040287 | 0.040287 | 0.0 | 5.87 Comm | 0.021079 | 0.021079 | 0.021079 | 0.0 | 3.07 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.08 Other | | 0.05838 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660540 -515.58722 -515.58722 -210.43644 312.66544 -229.72939 -714.24538 -515.58722 0 660600 -515.58916 -515.58916 -28.24071 11.651192 -57.06744 -39.305883 -515.58916 0 660700 -515.58924 -515.58924 -0.1937186 -0.73660548 0.15827853 -0.0028288567 -515.58924 0 660800 -515.58924 -515.58924 0.057578121 0.079747126 0.079019097 0.013968142 -515.58924 0 660900 -515.58924 -515.58924 0.0015492128 0.0010244837 0.0010279639 0.0025951908 -515.58924 0 661000 -515.58924 -515.58924 -1.8228123e-08 -2.1226033e-06 1.143732e-06 9.2418697e-07 -515.58924 0 661100 -515.58924 -515.58924 6.4406179e-08 6.8642088e-08 3.0198998e-08 9.4377451e-08 -515.58924 0 Loop time of 0.76328 on 1 procs for 560 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.587223463 -515.589244348 -515.589244348 Force two-norm initial, final = 0.669581 9.59385e-11 Force max component initial, final = 0.564459 7.45915e-11 Final line search alpha, max atom move = 1 7.45915e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62915 | 0.62915 | 0.62915 | 0.0 | 82.43 Neigh | 0.045495 | 0.045495 | 0.045495 | 0.0 | 5.96 Comm | 0.022953 | 0.022953 | 0.022953 | 0.0 | 3.01 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.09 Other | | 0.0649 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661100 -515.64523 -515.64523 -140.72518 413.50698 -219.55668 -616.12583 -515.64523 0 661200 -515.64702 -515.64702 6.7105238 -24.23402 52.120606 -7.7550153 -515.64702 0 661300 -515.64704 -515.64704 -1.2235245 -4.2612553 1.2644225 -0.67374073 -515.64704 0 661400 -515.64704 -515.64704 0.018876936 0.022550117 0.026727267 0.0073534253 -515.64704 0 661500 -515.64704 -515.64704 -1.02853e-05 -3.7658826e-05 -0.00020128493 0.00020808785 -515.64704 0 661550 -515.64704 -515.64704 -3.6456259e-07 -3.5159688e-07 -3.8023442e-07 -3.6185646e-07 -515.64704 0 Loop time of 0.612981 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.645230641 -515.647038133 -515.647038133 Force two-norm initial, final = 0.638609 6.81209e-10 Force max component initial, final = 0.486816 3.00414e-10 Final line search alpha, max atom move = 1 3.00414e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50535 | 0.50535 | 0.50535 | 0.0 | 82.44 Neigh | 0.036133 | 0.036133 | 0.036133 | 0.0 | 5.89 Comm | 0.018701 | 0.018701 | 0.018701 | 0.0 | 3.05 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.08 Other | | 0.05221 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661550 -515.69873 -515.69873 -88.475354 485.74461 -222.32285 -528.84781 -515.69873 0 661600 -515.70017 -515.70017 56.891448 88.402754 66.265433 16.006158 -515.70017 0 661700 -515.70024 -515.70024 0.35470346 0.18965294 2.0932809 -1.2188235 -515.70024 0 661800 -515.70025 -515.70025 1.2261014 0.57265543 1.5580749 1.5475738 -515.70025 0 661900 -515.70025 -515.70025 -0.14425055 -0.093366621 -0.43616173 0.096776704 -515.70025 0 662000 -515.70025 -515.70025 -0.080470634 0.020876695 -0.12400621 -0.13828239 -515.70025 0 662100 -515.70025 -515.70025 -0.0091204147 0.01016697 -0.01855617 -0.018972044 -515.70025 0 662200 -515.70025 -515.70025 -0.0030685667 -0.0023422854 -0.0034061713 -0.0034572434 -515.70025 0 662300 -515.70025 -515.70025 3.9423348e-06 -6.3636763e-05 -5.9580305e-05 0.00013504407 -515.70025 0 662400 -515.70025 -515.70025 -2.3688059e-08 3.552172e-09 -5.1040424e-08 -2.3575923e-08 -515.70025 0 662472 -515.70025 -515.70025 -1.863099e-09 -1.0363516e-09 -2.029096e-09 -2.5238496e-09 -515.70025 0 Loop time of 1.14687 on 1 procs for 922 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698727263 -515.700245333 -515.700245333 Force two-norm initial, final = 0.615 3.10015e-12 Force max component initial, final = 0.41779 1.9941e-12 Final line search alpha, max atom move = 1 1.9941e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97327 | 0.97327 | 0.97327 | 0.0 | 84.86 Neigh | 0.041727 | 0.041727 | 0.041727 | 0.0 | 3.64 Comm | 0.033896 | 0.033896 | 0.033896 | 0.0 | 2.96 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.08 Other | | 0.09681 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662472 -515.73981 -515.73981 -85.215653 419.42881 -274.90325 -400.17252 -515.73981 0 662500 -515.74062 -515.74062 -152.56946 -189.73601 -162.58914 -105.38323 -515.74062 0 662600 -515.74072 -515.74072 -4.2903925 -5.6366527 -2.7319774 -4.5025474 -515.74072 0 662700 -515.74072 -515.74072 -1.0933192 -0.6562958 3.4749127 -6.0985744 -515.74072 0 662800 -515.74073 -515.74073 -0.14855799 0.80132379 -2.8567659 1.6097681 -515.74073 0 662900 -515.74073 -515.74073 1.2924535 1.899155 1.1249915 0.85321386 -515.74073 0 663000 -515.74073 -515.74073 -0.24404708 -0.30499988 -0.23175535 -0.19538601 -515.74073 0 663100 -515.74073 -515.74073 0.0088659559 0.12129414 0.057458802 -0.15215508 -515.74073 0 663119 -515.74073 -515.74073 -0.010109917 0.044451455 0.039081032 -0.11386224 -515.74073 0 Loop time of 0.92407 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.739807982 -515.740726957 -515.740726957 Force two-norm initial, final = 0.52034 0.000124507 Force max component initial, final = 0.331301 8.99462e-05 Final line search alpha, max atom move = 1 8.99462e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75396 | 0.75396 | 0.75396 | 0.0 | 81.59 Neigh | 0.061207 | 0.061207 | 0.061207 | 0.0 | 6.62 Comm | 0.028614 | 0.028614 | 0.028614 | 0.0 | 3.10 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.08 Other | | 0.07933 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663119 -515.75817 -515.75817 -97.218393 250.13869 -356.10679 -185.68708 -515.75817 0 663200 -515.75838 -515.75838 2.6024416 3.1052907 2.9609478 1.7410864 -515.75838 0 663300 -515.75839 -515.75839 0.87619857 -0.48554252 3.4808817 -0.36674346 -515.75839 0 663400 -515.75839 -515.75839 -0.05450003 -0.58801672 0.030763502 0.39375313 -515.75839 0 663500 -515.75839 -515.75839 0.066685544 -0.026931322 0.13877115 0.088216806 -515.75839 0 663600 -515.75839 -515.75839 -5.5363094e-05 7.4106886e-05 -0.00050218283 0.00026198666 -515.75839 0 663700 -515.75839 -515.75839 -2.774284e-06 -3.0357768e-05 7.4532236e-06 1.4581692e-05 -515.75839 0 663800 -515.75839 -515.75839 4.0690002e-07 -2.9914864e-07 3.8894626e-06 -2.3696139e-06 -515.75839 0 663855 -515.75839 -515.75839 -8.3055584e-09 -1.4443521e-09 1.004707e-08 -3.3519393e-08 -515.75839 0 Loop time of 0.928456 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.758172978 -515.75838662 -515.75838662 Force two-norm initial, final = 0.377665 5.13892e-11 Force max component initial, final = 0.281247 2.6473e-11 Final line search alpha, max atom move = 1 2.6473e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80124 | 0.80124 | 0.80124 | 0.0 | 86.30 Neigh | 0.01857 | 0.01857 | 0.01857 | 0.0 | 2.00 Comm | 0.02686 | 0.02686 | 0.02686 | 0.0 | 2.89 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.09 Other | | 0.08082 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663855 -515.74594 -515.74594 16.383643 152.22978 -328.36438 225.28553 -515.74594 0 663900 -515.74617 -515.74617 -6.7349925 -7.4084817 -4.7169323 -8.0795635 -515.74617 0 664000 -515.74618 -515.74618 -1.4706487 0.55924845 -1.6948928 -3.2763016 -515.74618 0 664100 -515.74618 -515.74618 -0.10109186 -0.50447395 0.24633368 -0.045135321 -515.74618 0 664200 -515.74618 -515.74618 0.034584052 -0.018739452 0.011307196 0.11118441 -515.74618 0 664300 -515.74618 -515.74618 0.00053741246 0.0010094935 0.0016261408 -0.0010233969 -515.74618 0 664400 -515.74618 -515.74618 9.0821962e-05 0.00015534415 6.5762539e-05 5.13592e-05 -515.74618 0 664500 -515.74618 -515.74618 9.1721293e-07 1.0438447e-06 7.5081174e-07 9.5698232e-07 -515.74618 0 664519 -515.74618 -515.74618 -1.8637706e-08 -6.4579234e-08 -6.475185e-09 1.5141302e-08 -515.74618 0 Loop time of 0.870778 on 1 procs for 664 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.745944237 -515.746183986 -515.746183986 Force two-norm initial, final = 0.341469 2.30862e-10 Force max component initial, final = 0.259315 5.09971e-11 Final line search alpha, max atom move = 1 5.09971e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75177 | 0.75177 | 0.75177 | 0.0 | 86.33 Neigh | 0.016387 | 0.016387 | 0.016387 | 0.0 | 1.88 Comm | 0.024877 | 0.024877 | 0.024877 | 0.0 | 2.86 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.09 Other | | 0.07682 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664519 -515.70032 -515.70032 160.42211 102.36995 -263.33862 642.23501 -515.70032 0 664600 -515.70172 -515.70172 -16.270104 -32.713551 7.3733136 -23.470076 -515.70172 0 664700 -515.70174 -515.70174 2.2614797 2.0591492 3.0983374 1.6269526 -515.70174 0 664800 -515.70174 -515.70174 0.038723699 -0.01448822 0.012567565 0.11809175 -515.70174 0 664896 -515.70174 -515.70174 0.0040247017 0.0079726125 0.0072471712 -0.0031456787 -515.70174 0 Loop time of 0.506318 on 1 procs for 377 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.700317824 -515.701742793 -515.701742793 Force two-norm initial, final = 0.576313 9.38617e-06 Force max component initial, final = 0.507199 6.29739e-06 Final line search alpha, max atom move = 1 6.29739e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41596 | 0.41596 | 0.41596 | 0.0 | 82.15 Neigh | 0.032306 | 0.032306 | 0.032306 | 0.0 | 6.38 Comm | 0.015494 | 0.015494 | 0.015494 | 0.0 | 3.06 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.08 Other | | 0.04209 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664896 -515.62558 -515.62558 256.04167 45.075567 -195.22358 918.27303 -515.62558 0 664900 -515.62706 -515.62706 -1222.8651 -1732.191 -1636.2566 -300.14759 -515.62706 0 665000 -515.6289 -515.6289 -8.3585499 -24.3052 -6.6169549 5.8465056 -515.6289 0 665100 -515.62891 -515.62891 -0.0094905385 -0.30013987 1.6339279 -1.3622596 -515.62891 0 665200 -515.62891 -515.62891 0.3029986 0.22997385 0.47884771 0.20017425 -515.62891 0 665300 -515.62891 -515.62891 0.027046375 0.059827774 0.04578364 -0.024472289 -515.62891 0 665361 -515.62891 -515.62891 -2.5508569e-05 2.9409847e-05 0.00010687072 -0.00021280627 -515.62891 0 Loop time of 0.638834 on 1 procs for 465 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.625580463 -515.628913253 -515.628913253 Force two-norm initial, final = 0.785429 2.37418e-07 Force max component initial, final = 0.725318 1.68069e-07 Final line search alpha, max atom move = 1 1.68069e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52797 | 0.52797 | 0.52797 | 0.0 | 82.65 Neigh | 0.036646 | 0.036646 | 0.036646 | 0.0 | 5.74 Comm | 0.019352 | 0.019352 | 0.019352 | 0.0 | 3.03 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.08 Other | | 0.05423 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665361 -515.5314 -515.5314 317.8404 -76.767117 -137.24185 1167.5302 -515.5314 0 665400 -515.5365 -515.5365 -222.17567 -343.64713 -102.98103 -219.89885 -515.5365 0 665500 -515.53696 -515.53696 -0.16329891 -6.0147994 3.3709206 2.1539821 -515.53696 0 665600 -515.53696 -515.53696 1.3436254 -2.3284135 2.503448 3.8558417 -515.53696 0 665700 -515.53696 -515.53696 0.20801786 0.59717915 0.38151164 -0.3546372 -515.53696 0 665758 -515.53696 -515.53696 0.067366371 -0.010769097 0.15000734 0.062860869 -515.53696 0 Loop time of 0.534248 on 1 procs for 397 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.531396732 -515.536961481 -515.536961481 Force two-norm initial, final = 0.989209 0.000159874 Force max component initial, final = 0.922438 0.000118558 Final line search alpha, max atom move = 1 0.000118558 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43287 | 0.43287 | 0.43287 | 0.0 | 81.02 Neigh | 0.040804 | 0.040804 | 0.040804 | 0.0 | 7.64 Comm | 0.016367 | 0.016367 | 0.016367 | 0.0 | 3.06 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.08 Other | | 0.04366 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665758 -515.42848 -515.42848 351.37815 -204.28136 -106.99594 1365.4118 -515.42848 0 665800 -515.43525 -515.43525 -34.588846 -48.848902 -18.917498 -36.000139 -515.43525 0 665900 -515.43551 -515.43551 -6.5100875 -14.407818 -3.6965816 -1.425863 -515.43551 0 666000 -515.43551 -515.43551 -1.2392508 -1.7357604 -1.0554979 -0.92649394 -515.43551 0 666100 -515.43551 -515.43551 0.11002172 0.25996915 -0.034210163 0.10430617 -515.43551 0 666200 -515.43551 -515.43551 -8.4510117e-06 7.2506931e-05 7.0622654e-05 -0.00016848262 -515.43551 0 666300 -515.43551 -515.43551 4.4028606e-07 4.1422883e-07 4.9998871e-07 4.0664064e-07 -515.43551 0 666400 -515.43551 -515.43551 1.5774337e-08 1.4525424e-08 1.8344185e-08 1.4453401e-08 -515.43551 0 666402 -515.43551 -515.43551 -5.7220554e-08 -5.176893e-08 -4.8683436e-08 -7.1209297e-08 -515.43551 0 Loop time of 0.885155 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.428478689 -515.435514424 -515.435514424 Force two-norm initial, final = 1.15977 7.97617e-11 Force max component initial, final = 1.07913 5.62704e-11 Final line search alpha, max atom move = 1 5.62704e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72748 | 0.72748 | 0.72748 | 0.0 | 82.19 Neigh | 0.055511 | 0.055511 | 0.055511 | 0.0 | 6.27 Comm | 0.027075 | 0.027075 | 0.027075 | 0.0 | 3.06 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.08 Other | | 0.07423 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666402 -515.32329 -515.32329 335.3972 -270.78872 -120.28681 1397.2671 -515.32329 0 666500 -515.33044 -515.33044 -1.6157415 -2.5554306 -2.2646396 -0.027154448 -515.33044 0 666600 -515.33045 -515.33045 -0.41696799 -0.55501069 -1.2919503 0.59605704 -515.33045 0 666700 -515.33045 -515.33045 -0.0429669 -0.019646717 -0.070587925 -0.038666059 -515.33045 0 666800 -515.33045 -515.33045 -0.00285481 0.032827234 -0.029967623 -0.011424041 -515.33045 0 666900 -515.33045 -515.33045 -1.6114468e-06 -0.00010783529 5.3217068e-05 4.9783881e-05 -515.33045 0 666943 -515.33045 -515.33045 1.665798e-08 -4.224467e-07 -3.6820393e-07 8.4062457e-07 -515.33045 0 Loop time of 0.722381 on 1 procs for 541 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.323286091 -515.330452641 -515.330452641 Force two-norm initial, final = 1.19936 3.20462e-09 Force max component initial, final = 1.10468 7.55957e-10 Final line search alpha, max atom move = 1 7.55957e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5922 | 0.5922 | 0.5922 | 0.0 | 81.98 Neigh | 0.043422 | 0.043422 | 0.043422 | 0.0 | 6.01 Comm | 0.022665 | 0.022665 | 0.022665 | 0.0 | 3.14 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.08 Other | | 0.06337 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666943 -515.22104 -515.22104 438.62395 -143.18816 -51.819908 1510.8799 -515.22104 0 667000 -515.22856 -515.22856 -4.9583067 6.6717566 -107.02648 85.479802 -515.22856 0 667100 -515.22874 -515.22874 -1.1413128 -1.0984287 -1.2136189 -1.1118909 -515.22874 0 667200 -515.22875 -515.22875 -0.14015637 -0.036092199 -0.42914981 0.044772891 -515.22875 0 667300 -515.22875 -515.22875 0.00075707922 0.015754643 -0.024795998 0.011312592 -515.22875 0 667400 -515.22875 -515.22875 4.7295675e-06 4.4047982e-05 4.291894e-05 -7.2778219e-05 -515.22875 0 667500 -515.22875 -515.22875 3.4306508e-08 2.3035212e-08 1.8842355e-08 6.1041957e-08 -515.22875 0 667600 -515.22875 -515.22875 4.4261681e-08 2.4623826e-08 4.5390402e-08 6.2770814e-08 -515.22875 0 667649 -515.22875 -515.22875 1.519692e-10 -3.5837741e-11 -1.4423682e-09 1.9341136e-09 -515.22875 0 Loop time of 0.9474 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.221043636 -515.228745124 -515.228745124 Force two-norm initial, final = 1.26983 3.47664e-12 Force max component initial, final = 1.19485 1.5294e-12 Final line search alpha, max atom move = 1 1.5294e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7915 | 0.7915 | 0.7915 | 0.0 | 83.54 Neigh | 0.04577 | 0.04577 | 0.04577 | 0.0 | 4.83 Comm | 0.028339 | 0.028339 | 0.028339 | 0.0 | 2.99 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.09 Other | | 0.08076 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667649 -515.20072 -515.20072 211.89113 39.98185 48.686979 547.00456 -515.20072 0 667700 -515.20139 -515.20139 -2.346964 8.6917779 -10.762484 -4.9701855 -515.20139 0 667800 -515.20142 -515.20142 0.1381801 0.56817579 -0.19040648 0.036770999 -515.20142 0 667900 -515.20142 -515.20142 -0.054152936 0.042197189 0.20468921 -0.4093452 -515.20142 0 668000 -515.20142 -515.20142 0.0039760438 -0.0073768837 0.045647215 -0.0263422 -515.20142 0 668100 -515.20142 -515.20142 -6.7329156e-05 -4.2664947e-05 -5.1448229e-05 -0.00010787429 -515.20142 0 668200 -515.20142 -515.20142 -1.2907015e-07 4.1283536e-07 -5.8347147e-07 -2.1657433e-07 -515.20142 0 668300 -515.20142 -515.20142 1.6919101e-09 1.3510695e-09 1.9051741e-09 1.8194868e-09 -515.20142 0 668371 -515.20142 -515.20142 4.1897533e-09 8.3849775e-09 5.7167148e-09 -1.5324323e-09 -515.20142 0 Loop time of 0.98192 on 1 procs for 722 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.200720656 -515.201419103 -515.201419103 Force two-norm initial, final = 0.448462 8.37785e-12 Force max component initial, final = 0.432752 6.63483e-12 Final line search alpha, max atom move = 1 6.63483e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83064 | 0.83064 | 0.83064 | 0.0 | 84.59 Neigh | 0.035665 | 0.035665 | 0.035665 | 0.0 | 3.63 Comm | 0.028858 | 0.028858 | 0.028858 | 0.0 | 2.94 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.09 Other | | 0.08575 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668371 -515.10308 -515.10308 471.89089 -149.88994 33.817913 1531.7447 -515.10308 0 668400 -515.10991 -515.10991 45.777877 77.503045 48.869945 10.96064 -515.10991 0 668500 -515.11054 -515.11054 -3.2146564 -12.453532 -5.4110925 8.2206548 -515.11054 0 668600 -515.11055 -515.11055 0.39514925 0.24358033 -0.77685211 1.7187195 -515.11055 0 668700 -515.11055 -515.11055 -0.52827297 -1.0355055 -0.26237103 -0.28694239 -515.11055 0 668800 -515.11055 -515.11055 0.17321777 0.52099608 0.13365136 -0.13499414 -515.11055 0 668900 -515.11055 -515.11055 0.012087991 -0.017067265 0.01535184 0.037979397 -515.11055 0 669000 -515.11055 -515.11055 0.002319623 0.0047058023 0.0021354362 0.0001176306 -515.11055 0 669100 -515.11055 -515.11055 1.2362071e-07 1.6540173e-07 7.4480124e-08 1.3098029e-07 -515.11055 0 669200 -515.11055 -515.11055 -2.1161918e-08 1.9514701e-08 -3.9248002e-08 -4.3752453e-08 -515.11055 0 669236 -515.11055 -515.11055 -2.388548e-09 -3.7690623e-09 -1.4427231e-09 -1.9538585e-09 -515.11055 0 Loop time of 1.1441 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.10308489 -515.110550307 -515.110550307 Force two-norm initial, final = 1.28166 4.66433e-12 Force max component initial, final = 1.21201 2.98393e-12 Final line search alpha, max atom move = 1 2.98393e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96644 | 0.96644 | 0.96644 | 0.0 | 84.47 Neigh | 0.044098 | 0.044098 | 0.044098 | 0.0 | 3.85 Comm | 0.03365 | 0.03365 | 0.03365 | 0.0 | 2.94 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.08 Other | | 0.09877 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669236 -515.02673 -515.02673 343.40872 -252.22425 -60.57916 1343.0296 -515.02673 0 669300 -515.03225 -515.03225 -8.4005779 -22.995919 25.704767 -27.910581 -515.03225 0 669400 -515.03238 -515.03238 2.0491872 4.7107489 3.5172786 -2.0804661 -515.03238 0 669500 -515.03238 -515.03238 -1.6163846 -2.0599251 -3.7860235 0.99679481 -515.03238 0 669600 -515.03238 -515.03238 -1.1977429 -1.3293571 -0.88458676 -1.3792849 -515.03238 0 669700 -515.03238 -515.03238 0.0084592387 0.14389502 -0.10016532 -0.018351985 -515.03238 0 669790 -515.03238 -515.03238 5.2302174e-05 0.00041669057 -0.0022249014 0.0019651174 -515.03238 0 Loop time of 0.779246 on 1 procs for 554 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.026733175 -515.03237786 -515.03237786 Force two-norm initial, final = 1.13742 2.43619e-06 Force max component initial, final = 1.06313 1.76172e-06 Final line search alpha, max atom move = 1 1.76172e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63041 | 0.63041 | 0.63041 | 0.0 | 80.90 Neigh | 0.05832 | 0.05832 | 0.05832 | 0.0 | 7.48 Comm | 0.024057 | 0.024057 | 0.024057 | 0.0 | 3.09 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.08 Other | | 0.06567 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669790 -514.96178 -514.96178 264.86443 -307.43606 -60.547451 1162.5768 -514.96178 0 669800 -514.96513 -514.96513 -41.397291 -37.498528 -1.756093 -84.937253 -514.96513 0 669900 -514.96576 -514.96576 6.2974586 14.029978 7.9827096 -3.1203119 -514.96576 0 670000 -514.96577 -514.96577 -0.57495618 -0.079632265 -1.5449233 -0.10031301 -514.96577 0 670100 -514.96577 -514.96577 0.099999849 -0.44101038 0.88283726 -0.14182733 -514.96577 0 670200 -514.96577 -514.96577 -0.43512064 -0.049543579 -0.40384579 -0.85197255 -514.96577 0 670300 -514.96577 -514.96577 -0.0024192052 -0.0077513549 0.00042150814 7.2231126e-05 -514.96577 0 670400 -514.96577 -514.96577 7.7379542e-05 7.5758519e-05 0.00024691898 -9.053887e-05 -514.96577 0 670500 -514.96577 -514.96577 1.234472e-07 -3.2833093e-07 -5.0105792e-07 1.1997304e-06 -514.96577 0 670600 -514.96577 -514.96577 1.3265895e-09 1.4830551e-09 7.4739587e-09 -4.9772455e-09 -514.96577 0 670679 -514.96577 -514.96577 2.0248851e-09 -4.0957534e-09 1.2275327e-08 -2.1049186e-09 -514.96577 0 Loop time of 1.18778 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.96178171 -514.965774426 -514.965774426 Force two-norm initial, final = 0.998595 1.17811e-11 Force max component initial, final = 0.920556 9.72185e-12 Final line search alpha, max atom move = 1 9.72185e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99408 | 0.99408 | 0.99408 | 0.0 | 83.69 Neigh | 0.052503 | 0.052503 | 0.052503 | 0.0 | 4.42 Comm | 0.036055 | 0.036055 | 0.036055 | 0.0 | 3.04 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.08 Other | | 0.104 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670679 -514.90878 -514.90878 201.14732 -248.92496 -68.531631 920.89856 -514.90878 0 670700 -514.91118 -514.91118 18.542775 69.809122 -29.771049 15.590251 -514.91118 0 670800 -514.9114 -514.9114 -5.1230407 -1.5094875 -13.669329 -0.19030537 -514.9114 0 670900 -514.91141 -514.91141 -0.6209841 -0.34945503 -1.4092503 -0.10424698 -514.91141 0 671000 -514.91141 -514.91141 -0.11508366 -0.28403721 -0.32814226 0.2669285 -514.91141 0 671100 -514.91141 -514.91141 -0.45912287 -0.64919276 -0.52111438 -0.20706148 -514.91141 0 671200 -514.91141 -514.91141 -0.22745249 -0.22094343 0.067325799 -0.52873985 -514.91141 0 671297 -514.91141 -514.91141 0.00029571812 0.097600252 0.001885415 -0.098598513 -514.91141 0 Loop time of 0.82543 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.908783971 -514.911405833 -514.911405833 Force two-norm initial, final = 0.795876 0.00013443 Force max component initial, final = 0.729348 7.80833e-05 Final line search alpha, max atom move = 1 7.80833e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69622 | 0.69622 | 0.69622 | 0.0 | 84.35 Neigh | 0.030452 | 0.030452 | 0.030452 | 0.0 | 3.69 Comm | 0.025046 | 0.025046 | 0.025046 | 0.0 | 3.03 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.08 Other | | 0.07289 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671297 -514.8677 -514.8677 128.3031 -205.13995 -89.198188 679.24743 -514.8677 0 671300 -514.86821 -514.86821 -39.381779 -299.70264 -690.40872 871.96603 -514.86821 0 671400 -514.8692 -514.8692 7.1969743 11.24302 14.650983 -4.3030798 -514.8692 0 671500 -514.86921 -514.86921 3.1178102 4.3559433 2.7834548 2.2140325 -514.86921 0 671600 -514.86921 -514.86921 0.0017005646 -0.01725889 0.014296789 0.0080637949 -514.86921 0 671700 -514.86921 -514.86921 0.016468616 0.0065573459 0.017583166 0.025265336 -514.86921 0 671800 -514.86921 -514.86921 6.1497733e-08 3.2452889e-07 3.3645408e-07 -4.7648976e-07 -514.86921 0 671826 -514.86921 -514.86921 3.0541374e-07 2.1087698e-07 7.7131988e-07 -6.5955634e-08 -514.86921 0 Loop time of 0.68823 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.867697039 -514.869208491 -514.869208491 Force two-norm initial, final = 0.596677 8.39826e-10 Force max component initial, final = 0.538051 6.11059e-10 Final line search alpha, max atom move = 1 6.11059e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57732 | 0.57732 | 0.57732 | 0.0 | 83.89 Neigh | 0.030311 | 0.030311 | 0.030311 | 0.0 | 4.40 Comm | 0.020714 | 0.020714 | 0.020714 | 0.0 | 3.01 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.08 Other | | 0.05915 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671826 -514.83842 -514.83842 98.398104 -126.60494 -69.695504 491.49476 -514.83842 0 671900 -514.8392 -514.8392 -0.23722545 -0.71090791 5.4488713 -5.4496397 -514.8392 0 672000 -514.8392 -514.8392 -0.011775146 -0.019853612 -0.038323999 0.022852172 -514.8392 0 672100 -514.8392 -514.8392 0.065579746 0.011514662 0.15669219 0.028532383 -514.8392 0 672200 -514.8392 -514.8392 0.0013061795 0.0010908621 0.0016779284 0.0011497481 -514.8392 0 672300 -514.8392 -514.8392 -3.1701991e-06 -3.0758947e-06 -3.4633198e-06 -2.9713829e-06 -514.8392 0 672400 -514.8392 -514.8392 7.8117405e-08 7.8199045e-09 8.599419e-08 1.4053812e-07 -514.8392 0 672487 -514.8392 -514.8392 8.7169567e-10 1.3089386e-09 -3.8077498e-09 5.1138982e-09 -514.8392 0 Loop time of 0.864879 on 1 procs for 661 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.838422515 -514.839200704 -514.839200704 Force two-norm initial, final = 0.427194 8.16089e-12 Force max component initial, final = 0.389371 4.05111e-12 Final line search alpha, max atom move = 1 4.05111e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7375 | 0.7375 | 0.7375 | 0.0 | 85.27 Neigh | 0.024449 | 0.024449 | 0.024449 | 0.0 | 2.83 Comm | 0.025447 | 0.025447 | 0.025447 | 0.0 | 2.94 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.08 Other | | 0.07664 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 39 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672487 -514.82158 -514.82158 56.938687 -53.835821 -58.197869 282.84975 -514.82158 0 672500 -514.82182 -514.82182 69.51838 1.5785897 115.72426 91.252288 -514.82182 0 672600 -514.82185 -514.82185 2.5793268 4.4877577 1.0171443 2.2330783 -514.82185 0 672700 -514.82185 -514.82185 -2.1656088 -4.4371225 -2.2115409 0.15183708 -514.82185 0 672800 -514.82185 -514.82185 -0.63264457 0.24916325 -1.1543055 -0.99279151 -514.82185 0 672900 -514.82185 -514.82185 -0.67500309 -0.40978785 -0.84395827 -0.77126316 -514.82185 0 673000 -514.82185 -514.82185 0.098404704 0.1828792 0.32422533 -0.21189042 -514.82185 0 673100 -514.82185 -514.82185 -0.19808224 -0.27761018 -0.16936043 -0.14727612 -514.82185 0 673200 -514.82185 -514.82185 -0.092124762 -0.16157928 -0.18184828 0.067053277 -514.82185 0 673300 -514.82185 -514.82185 -0.0083365246 -0.0064320182 -0.0064697895 -0.012107766 -514.82185 0 673400 -514.82185 -514.82185 -6.1621257e-05 -0.00029003207 8.8577215e-05 1.6591088e-05 -514.82185 0 673461 -514.82185 -514.82185 8.7499478e-07 5.0365536e-06 5.0886161e-06 -7.5001853e-06 -514.82185 0 Loop time of 1.24012 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.821583212 -514.821849078 -514.821849078 Force two-norm initial, final = 0.245382 1.04423e-08 Force max component initial, final = 0.224098 5.94211e-09 Final line search alpha, max atom move = 1 5.94211e-09 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0713 | 1.0713 | 1.0713 | 0.0 | 86.39 Neigh | 0.019811 | 0.019811 | 0.019811 | 0.0 | 1.60 Comm | 0.036239 | 0.036239 | 0.036239 | 0.0 | 2.92 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.09 Other | | 0.1114 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673461 -514.81727 -514.81727 13.742932 17.566628 -48.22019 71.882357 -514.81727 0 673500 -514.81729 -514.81729 3.8265966 5.7823834 1.8787569 3.8186495 -514.81729 0 673600 -514.8173 -514.8173 -0.19869085 -0.65111804 -0.21883023 0.27387573 -514.8173 0 673700 -514.8173 -514.8173 -0.00049735261 -0.0012593065 -0.0011899842 0.00095723279 -514.8173 0 673800 -514.8173 -514.8173 1.6306586e-05 6.5736306e-05 0.00013711337 -0.00015392992 -514.8173 0 673900 -514.8173 -514.8173 -8.2416089e-10 2.104958e-08 -1.0507897e-08 -1.3014166e-08 -514.8173 0 673961 -514.8173 -514.8173 -7.6383457e-09 -8.2783744e-09 -6.8262928e-09 -7.8103699e-09 -514.8173 0 Loop time of 0.631845 on 1 procs for 500 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.817268224 -514.817295704 -514.817295704 Force two-norm initial, final = 0.0743441 1.56658e-11 Force max component initial, final = 0.0569542 6.55916e-12 Final line search alpha, max atom move = 1 6.55916e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54858 | 0.54858 | 0.54858 | 0.0 | 86.82 Neigh | 0.006752 | 0.006752 | 0.006752 | 0.0 | 1.07 Comm | 0.018414 | 0.018414 | 0.018414 | 0.0 | 2.91 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.09 Other | | 0.05739 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673961 -514.8255 -514.8255 -28.776278 88.367771 -38.568273 -136.12833 -514.8255 0 674000 -514.82556 -514.82556 -1.3097707 -3.013341 -16.023684 15.107713 -514.82556 0 674100 -514.82557 -514.82557 2.5589844 0.19823366 0.16295358 7.3157659 -514.82557 0 674200 -514.82557 -514.82557 0.27051941 1.5876669 0.84437081 -1.6204795 -514.82557 0 674300 -514.82557 -514.82557 -0.065572261 0.2638071 0.23007363 -0.69059751 -514.82557 0 674400 -514.82557 -514.82557 0.0023479278 0.0028355272 0.0032364219 0.00097183418 -514.82557 0 674500 -514.82557 -514.82557 2.2049898e-06 5.7550984e-06 2.7939741e-06 -1.9341032e-06 -514.82557 0 674600 -514.82557 -514.82557 1.2137859e-08 8.5730349e-08 1.2744174e-07 -1.7675852e-07 -514.82557 0 674700 -514.82557 -514.82557 7.2222344e-08 1.1491189e-07 4.1869801e-08 5.9885344e-08 -514.82557 0 674728 -514.82557 -514.82557 -8.7643586e-09 -1.2437103e-08 -1.1957551e-08 -1.8984217e-09 -514.82557 0 Loop time of 0.945463 on 1 procs for 767 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.825496589 -514.825565857 -514.825565857 Force two-norm initial, final = 0.137709 1.39511e-11 Force max component initial, final = 0.107859 9.85373e-12 Final line search alpha, max atom move = 1 9.85373e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82374 | 0.82374 | 0.82374 | 0.0 | 87.13 Neigh | 0.009258 | 0.009258 | 0.009258 | 0.0 | 0.98 Comm | 0.026904 | 0.026904 | 0.026904 | 0.0 | 2.85 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.09 Other | | 0.0845 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674728 -514.8462 -514.8462 -68.856073 159.13495 -28.501911 -337.20126 -514.8462 0 674800 -514.84658 -514.84658 -40.810532 -47.560346 -28.023351 -46.847899 -514.84658 0 674900 -514.84658 -514.84658 -0.0034296331 -0.053614822 -0.016078169 0.059404092 -514.84658 0 675000 -514.84658 -514.84658 -0.0036306837 0.012235849 -0.031652265 0.0085243656 -514.84658 0 675100 -514.84658 -514.84658 0.00024145755 0.00028010535 0.00024278046 0.00020148683 -514.84658 0 675200 -514.84658 -514.84658 -1.1885557e-07 -9.8538611e-07 5.9107966e-07 3.7739726e-08 -514.84658 0 675300 -514.84658 -514.84658 -5.8934197e-08 -5.2405531e-08 -1.0103467e-08 -1.1429359e-07 -514.84658 0 675344 -514.84658 -514.84658 2.7237552e-09 -7.216831e-11 -1.9238723e-09 1.0167306e-08 -514.84658 0 Loop time of 0.77179 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.846199896 -514.846583038 -514.846583038 Force two-norm initial, final = 0.309935 9.15011e-12 Force max component initial, final = 0.26717 8.05599e-12 Final line search alpha, max atom move = 1 8.05599e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66725 | 0.66725 | 0.66725 | 0.0 | 86.46 Neigh | 0.013078 | 0.013078 | 0.013078 | 0.0 | 1.69 Comm | 0.022204 | 0.022204 | 0.022204 | 0.0 | 2.88 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.09 Other | | 0.06842 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675344 -514.87919 -514.87919 -104.71426 230.3833 -17.254951 -527.27113 -514.87919 0 675400 -514.88013 -514.88013 -36.736894 -93.446583 9.7943643 -26.558463 -514.88013 0 675500 -514.88014 -514.88014 4.1180612 4.4956999 1.5833676 6.2751161 -514.88014 0 675600 -514.88014 -514.88014 -1.3205498 -0.91010653 0.56598033 -3.6175233 -514.88014 0 675700 -514.88014 -514.88014 -1.0510005 3.7365319 -6.2058611 -0.68367234 -514.88014 0 675800 -514.88014 -514.88014 -0.59639375 -0.41653434 -0.36630114 -1.0063458 -514.88014 0 675900 -514.88014 -514.88014 -0.13627045 -0.27623437 -0.25727717 0.12470018 -514.88014 0 676000 -514.88014 -514.88014 -0.12958762 -0.11052693 -0.33948186 0.061245918 -514.88014 0 676100 -514.88014 -514.88014 9.7001202e-05 0.00089383128 0.0010403846 -0.0016432123 -514.88014 0 676194 -514.88014 -514.88014 6.226444e-06 5.2612341e-06 8.4171694e-06 5.0009284e-06 -514.88014 0 Loop time of 1.04582 on 1 procs for 850 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.879192294 -514.880140374 -514.880140374 Force two-norm initial, final = 0.477821 1.02256e-08 Force max component initial, final = 0.417739 6.66822e-09 Final line search alpha, max atom move = 1 6.66822e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90251 | 0.90251 | 0.90251 | 0.0 | 86.30 Neigh | 0.020056 | 0.020056 | 0.020056 | 0.0 | 1.92 Comm | 0.030202 | 0.030202 | 0.030202 | 0.0 | 2.89 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.08 Other | | 0.09201 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676194 -514.92398 -514.92398 -124.73283 317.04973 -3.3103391 -687.93789 -514.92398 0 676200 -514.92526 -514.92526 -101.39861 -12.331344 -258.10988 -33.754599 -514.92526 0 676300 -514.92567 -514.92567 -2.3959894 -2.6704194 -2.1846988 -2.3328499 -514.92567 0 676400 -514.92568 -514.92568 -1.1151358 -0.68246458 -0.89923109 -1.7637118 -514.92568 0 676500 -514.92568 -514.92568 -0.14468818 -0.68580829 0.15286865 0.098875098 -514.92568 0 676600 -514.92568 -514.92568 -0.0077332652 -0.32491323 0.166521 0.13519244 -514.92568 0 676700 -514.92568 -514.92568 -0.0032304881 -0.073375277 0.027027759 0.036656054 -514.92568 0 676800 -514.92568 -514.92568 0.0092505608 -0.0050532526 -0.060386488 0.093191423 -514.92568 0 676900 -514.92568 -514.92568 0.04589304 0.04787198 0.045617975 0.044189165 -514.92568 0 677000 -514.92568 -514.92568 9.461071e-05 9.494153e-05 0.00012366816 6.5222444e-05 -514.92568 0 677070 -514.92568 -514.92568 -8.7908904e-09 -1.7363637e-07 1.577641e-07 -1.0500409e-08 -514.92568 0 Loop time of 1.11411 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.923983851 -514.92567749 -514.92567749 Force two-norm initial, final = 0.62957 2.02251e-10 Force max component initial, final = 0.544977 1.37519e-10 Final line search alpha, max atom move = 1 1.37519e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94332 | 0.94332 | 0.94332 | 0.0 | 84.67 Neigh | 0.039719 | 0.039719 | 0.039719 | 0.0 | 3.57 Comm | 0.033155 | 0.033155 | 0.033155 | 0.0 | 2.98 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.08 Other | | 0.09675 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677070 -514.98057 -514.98057 -203.6856 286.97275 8.6131539 -906.6427 -514.98057 0 677100 -514.98326 -514.98326 56.769795 85.772796 18.284519 66.252069 -514.98326 0 677200 -514.9834 -514.9834 -0.068305252 0.82524777 1.1414055 -2.171569 -514.9834 0 677300 -514.98341 -514.98341 -0.026909228 1.1377323 -1.3243477 0.10588766 -514.98341 0 677400 -514.98341 -514.98341 0.042476342 0.35155112 -0.13745528 -0.086666809 -514.98341 0 677500 -514.98341 -514.98341 0.0055003716 0.0051877185 0.0051667153 0.0061466811 -514.98341 0 677600 -514.98341 -514.98341 4.1817067e-06 3.8237044e-06 7.0584355e-06 1.6629802e-06 -514.98341 0 677700 -514.98341 -514.98341 4.3944415e-07 -5.9435828e-08 3.2477839e-07 1.0529899e-06 -514.98341 0 677725 -514.98341 -514.98341 2.18145e-08 3.8903476e-07 2.8236892e-08 -3.5182815e-07 -514.98341 0 Loop time of 0.840713 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.980572228 -514.983406598 -514.983406598 Force two-norm initial, final = 0.790768 4.17754e-10 Force max component initial, final = 0.718148 3.08061e-10 Final line search alpha, max atom move = 1 3.08061e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71702 | 0.71702 | 0.71702 | 0.0 | 85.29 Neigh | 0.026095 | 0.026095 | 0.026095 | 0.0 | 3.10 Comm | 0.024367 | 0.024367 | 0.024367 | 0.0 | 2.90 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.08 Other | | 0.07234 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677725 -515.04984 -515.04984 -301.16562 237.01744 28.072428 -1168.5867 -515.04984 0 677800 -515.05425 -515.05425 9.1634214 32.249041 -15.38484 10.626063 -515.05425 0 677900 -515.0544 -515.0544 0.089367805 -4.2130119 1.6888837 2.7922316 -515.0544 0 678000 -515.0544 -515.0544 -0.64719232 0.53419657 1.064466 -3.5402395 -515.0544 0 678100 -515.0544 -515.0544 0.57534645 3.4683174 -0.45412641 -1.2881516 -515.0544 0 678200 -515.0544 -515.0544 -0.3003949 -0.29232787 -0.35102867 -0.25782815 -515.0544 0 678300 -515.0544 -515.0544 0.028996897 0.01388249 0.005967322 0.067140878 -515.0544 0 678400 -515.0544 -515.0544 -0.0035232634 -0.001465208 0.0017376891 -0.010842271 -515.0544 0 678500 -515.0544 -515.0544 -3.5739937e-08 3.7322161e-07 -4.6918306e-07 -1.1258356e-08 -515.0544 0 678508 -515.0544 -515.0544 -5.1503606e-07 2.1399114e-07 -4.550361e-07 -1.3040632e-06 -515.0544 0 Loop time of 1.02479 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.049842616 -515.054401141 -515.054401141 Force two-norm initial, final = 0.98745 1.18948e-09 Force max component initial, final = 0.925466 1.03286e-09 Final line search alpha, max atom move = 1 1.03286e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85055 | 0.85055 | 0.85055 | 0.0 | 83.00 Neigh | 0.056974 | 0.056974 | 0.056974 | 0.0 | 5.56 Comm | 0.030601 | 0.030601 | 0.030601 | 0.0 | 2.99 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.08 Other | | 0.08564 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678508 -515.13494 -515.13494 -440.36267 108.15396 9.5756041 -1438.8176 -515.13494 0 678600 -515.14162 -515.14162 -28.274657 -0.47019093 -1.0288631 -83.324918 -515.14162 0 678700 -515.14167 -515.14167 1.4848343 3.9816591 -0.13529896 0.6081429 -515.14167 0 678800 -515.14167 -515.14167 -1.166633 -0.026387177 -2.3531138 -1.1203979 -515.14167 0 678900 -515.14167 -515.14167 0.037382369 -0.30606444 0.75431831 -0.33610677 -515.14167 0 679000 -515.14167 -515.14167 -0.00037265428 0.00075018599 -0.00086076021 -0.0010073886 -515.14167 0 679100 -515.14167 -515.14167 -0.00067487826 -0.0016556837 -0.00029229131 -7.6659766e-05 -515.14167 0 679200 -515.14167 -515.14167 -1.1053544e-05 -5.8088869e-06 -1.6834992e-05 -1.0516754e-05 -515.14167 0 679217 -515.14167 -515.14167 5.0008999e-07 -1.3823606e-05 -1.2315018e-07 1.5447026e-05 -515.14167 0 Loop time of 0.969696 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.134942766 -515.141670006 -515.141670006 Force two-norm initial, final = 1.19089 1.64512e-08 Force max component initial, final = 1.13914 1.22307e-08 Final line search alpha, max atom move = 1 1.22307e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81299 | 0.81299 | 0.81299 | 0.0 | 83.84 Neigh | 0.042948 | 0.042948 | 0.042948 | 0.0 | 4.43 Comm | 0.029039 | 0.029039 | 0.029039 | 0.0 | 2.99 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.08 Other | | 0.08375 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679217 -515.23956 -515.23956 -553.53293 -19.277557 -26.180217 -1615.141 -515.23956 0 679300 -515.24774 -515.24774 12.377833 -27.479981 29.148408 35.465071 -515.24774 0 679400 -515.24787 -515.24787 -22.750633 -16.172568 -24.235534 -27.843796 -515.24787 0 679500 -515.24787 -515.24787 -1.1338621 -1.2241455 -0.74135735 -1.4360833 -515.24787 0 679600 -515.24787 -515.24787 0.017249721 0.14331019 -0.09675584 0.0051948117 -515.24787 0 679700 -515.24787 -515.24787 0.018230324 0.11604551 0.0018643427 -0.063218884 -515.24787 0 679800 -515.24787 -515.24787 0.00025191924 0.00066229434 -0.0033223065 0.0034157699 -515.24787 0 679900 -515.24787 -515.24787 0.0002977067 -0.00082005795 4.7520395e-05 0.0016656577 -515.24787 0 680000 -515.24787 -515.24787 -2.9401498e-07 -2.4472271e-07 -7.3203909e-07 9.4716847e-08 -515.24787 0 680046 -515.24787 -515.24787 1.9895519e-06 1.7372154e-06 3.4949652e-06 7.3647511e-07 -515.24787 0 Loop time of 1.07985 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.239557935 -515.247872105 -515.247872105 Force two-norm initial, final = 1.33315 3.15347e-09 Force max component initial, final = 1.27819 2.76442e-09 Final line search alpha, max atom move = 1 2.76442e-09 Iterations, force evaluations = 829 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90339 | 0.90339 | 0.90339 | 0.0 | 83.66 Neigh | 0.052356 | 0.052356 | 0.052356 | 0.0 | 4.85 Comm | 0.03242 | 0.03242 | 0.03242 | 0.0 | 3.00 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.08 Other | | 0.09061 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680046 -515.36124 -515.36124 -509.23654 55.354194 19.98148 -1603.0453 -515.36124 0 680100 -515.36954 -515.36954 29.304346 34.308478 11.152629 42.45193 -515.36954 0 680200 -515.36991 -515.36991 1.1445774 1.3423186 1.5003511 0.59106234 -515.36991 0 680300 -515.36991 -515.36991 0.2585912 0.78829831 -0.38408956 0.37156486 -515.36991 0 680400 -515.36991 -515.36991 -0.11989528 -0.13416867 -0.078056676 -0.14746049 -515.36991 0 680500 -515.36991 -515.36991 -0.018634916 -0.016300408 -0.025791317 -0.013813024 -515.36991 0 680600 -515.36991 -515.36991 -0.00012683509 -2.4387969e-05 -0.001245607 0.00088948974 -515.36991 0 680700 -515.36991 -515.36991 1.0249836e-05 8.9497372e-06 9.8804043e-06 1.1919367e-05 -515.36991 0 680732 -515.36991 -515.36991 1.3513303e-06 2.4974436e-06 1.1743264e-06 3.8222092e-07 -515.36991 0 Loop time of 0.91766 on 1 procs for 686 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.361240888 -515.369908515 -515.369908515 Force two-norm initial, final = 1.329 4.21794e-09 Force max component initial, final = 1.26798 1.97438e-09 Final line search alpha, max atom move = 1 1.97438e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76194 | 0.76194 | 0.76194 | 0.0 | 83.03 Neigh | 0.049398 | 0.049398 | 0.049398 | 0.0 | 5.38 Comm | 0.027585 | 0.027585 | 0.027585 | 0.0 | 3.01 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.09 Other | | 0.07779 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680732 -515.49203 -515.49203 -404.97043 202.96344 88.779794 -1506.6545 -515.49203 0 680800 -515.49996 -515.49996 -13.155066 -21.337443 -22.712177 4.5844234 -515.49996 0 680900 -515.50016 -515.50016 -0.39786596 1.2049999 -10.83523 8.4366319 -515.50016 0 681000 -515.50016 -515.50016 2.0137886 2.9513304 1.9820287 1.1080068 -515.50016 0 681100 -515.50016 -515.50016 0.68406868 0.812839 0.46480848 0.77455856 -515.50016 0 681200 -515.50016 -515.50016 0.15877829 0.32217609 0.17099097 -0.016832185 -515.50016 0 681300 -515.50016 -515.50016 0.13488067 -0.0037586815 0.14454229 0.26385841 -515.50016 0 681400 -515.50016 -515.50016 0.10231913 0.071618171 0.16858468 0.066754539 -515.50016 0 681500 -515.50016 -515.50016 -0.064149816 -0.14243581 -0.17415407 0.12414044 -515.50016 0 681600 -515.50016 -515.50016 -0.0023604484 -0.0020971864 -0.0024436481 -0.0025405107 -515.50016 0 681700 -515.50016 -515.50016 -1.3767451e-05 -1.1686804e-05 -1.2034326e-05 -1.7581223e-05 -515.50016 0 681795 -515.50016 -515.50016 -9.626846e-08 6.465233e-08 1.16774e-06 -1.5211977e-06 -515.50016 0 Loop time of 1.39574 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.492026959 -515.50016141 -515.50016141 Force two-norm initial, final = 1.26572 1.53417e-09 Force max component initial, final = 1.1912 1.20291e-09 Final line search alpha, max atom move = 1 1.20291e-09 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1727 | 1.1727 | 1.1727 | 0.0 | 84.02 Neigh | 0.063177 | 0.063177 | 0.063177 | 0.0 | 4.53 Comm | 0.040734 | 0.040734 | 0.040734 | 0.0 | 2.92 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.02 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.09 Other | | 0.1177 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681795 -515.62234 -515.62234 -284.21363 301.78003 178.88546 -1333.3064 -515.62234 0 681800 -515.62711 -515.62711 -153.39834 -44.810856 126.56711 -541.95127 -515.62711 0 681900 -515.62907 -515.62907 7.9846112 12.663583 -2.1572893 13.44754 -515.62907 0 682000 -515.62909 -515.62909 10.590411 19.338566 8.091668 4.340999 -515.62909 0 682100 -515.62909 -515.62909 0.22465355 0.049253409 0.12799473 0.4967125 -515.62909 0 682200 -515.62909 -515.62909 -0.23382259 -0.35260311 -0.087426299 -0.26143836 -515.62909 0 682300 -515.62909 -515.62909 0.049569899 0.063756792 0.079285409 0.0056674973 -515.62909 0 682400 -515.62909 -515.62909 0.022567451 0.019034108 0.10877451 -0.060106268 -515.62909 0 682500 -515.62909 -515.62909 0.018410062 0.024356685 0.014281923 0.016591577 -515.62909 0 682600 -515.62909 -515.62909 -5.7557546e-06 4.2588383e-05 -6.8626207e-05 8.7705606e-06 -515.62909 0 682700 -515.62909 -515.62909 -9.9592762e-09 1.9643138e-08 5.4558713e-08 -1.0407968e-07 -515.62909 0 682800 -515.62909 -515.62909 -1.5781931e-08 -4.0481454e-08 1.9182766e-09 -8.7826146e-09 -515.62909 0 682803 -515.62909 -515.62909 5.3960005e-09 8.8148375e-09 -4.4129777e-09 1.1786142e-08 -515.62909 0 Loop time of 1.29989 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.622336187 -515.629086094 -515.629086094 Force two-norm initial, final = 1.14826 1.31235e-11 Force max component initial, final = 1.05377 9.31721e-12 Final line search alpha, max atom move = 1 9.31721e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1039 | 1.1039 | 1.1039 | 0.0 | 84.92 Neigh | 0.0466 | 0.0466 | 0.0466 | 0.0 | 3.58 Comm | 0.037637 | 0.037637 | 0.037637 | 0.0 | 2.90 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.08 Other | | 0.1104 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682803 -515.74112 -515.74112 -225.19782 241.61786 229.59775 -1146.8091 -515.74112 0 682900 -515.74612 -515.74612 13.454017 -14.306058 -20.570044 75.238153 -515.74612 0 683000 -515.74622 -515.74622 -0.23375796 0.86772549 0.57442162 -2.143421 -515.74622 0 683100 -515.74623 -515.74623 -1.0996617 1.5162761 -1.10365 -3.7116113 -515.74623 0 683200 -515.74623 -515.74623 0.024791709 0.21902476 -0.013336074 -0.13131356 -515.74623 0 683300 -515.74623 -515.74623 -0.1942305 -0.33650097 -0.21818084 -0.028009693 -515.74623 0 683400 -515.74623 -515.74623 0.043522799 0.067727496 0.23708577 -0.17424487 -515.74623 0 683500 -515.74623 -515.74623 0.016066904 0.027235238 -0.03603182 0.056997293 -515.74623 0 683538 -515.74623 -515.74623 0.0016873723 -1.8170028e-05 -0.00028650988 0.0053667968 -515.74623 0 Loop time of 1.04548 on 1 procs for 735 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.741116388 -515.746225762 -515.746225762 Force two-norm initial, final = 0.994586 5.17227e-06 Force max component initial, final = 0.906138 4.24142e-06 Final line search alpha, max atom move = 1 4.24142e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83055 | 0.83055 | 0.83055 | 0.0 | 79.44 Neigh | 0.09721 | 0.09721 | 0.09721 | 0.0 | 9.30 Comm | 0.032476 | 0.032476 | 0.032476 | 0.0 | 3.11 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.08 Other | | 0.08427 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 158 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683538 -515.83714 -515.83714 -196.65566 46.933694 247.42253 -884.32321 -515.83714 0 683600 -515.84009 -515.84009 -68.986551 -15.43149 -88.59539 -102.93277 -515.84009 0 683700 -515.84015 -515.84015 1.1167554 2.2964974 2.0351709 -0.98140222 -515.84015 0 683800 -515.84015 -515.84015 -0.71593389 -1.0582433 -0.11142557 -0.97813279 -515.84015 0 683900 -515.84015 -515.84015 0.016996979 0.026496419 0.061810997 -0.037316478 -515.84015 0 684000 -515.84015 -515.84015 0.23476325 0.1717117 0.32555747 0.20702058 -515.84015 0 684026 -515.84015 -515.84015 -0.037932099 -0.046187721 -0.031718939 -0.035889638 -515.84015 0 Loop time of 0.665492 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.837144304 -515.840151722 -515.840151722 Force two-norm initial, final = 0.767091 5.65817e-05 Force max component initial, final = 0.698592 3.6479e-05 Final line search alpha, max atom move = 1 3.6479e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54908 | 0.54908 | 0.54908 | 0.0 | 82.51 Neigh | 0.040281 | 0.040281 | 0.040281 | 0.0 | 6.05 Comm | 0.019829 | 0.019829 | 0.019829 | 0.0 | 2.98 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.07 Other | | 0.0557 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 61 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684026 -515.90059 -515.90059 -124.95341 -122.7974 339.52811 -591.59093 -515.90059 0 684100 -515.90181 -515.90181 12.378712 20.614513 -11.310595 27.832217 -515.90181 0 684200 -515.90184 -515.90184 0.26353645 -2.1804363 5.2207049 -2.2496592 -515.90184 0 684300 -515.90184 -515.90184 0.13687149 0.32570682 0.035673945 0.049233696 -515.90184 0 684400 -515.90184 -515.90184 0.01385294 0.19509977 -0.14863031 -0.004910641 -515.90184 0 684456 -515.90184 -515.90184 -0.046810703 -0.12507977 -0.047701883 0.032349545 -515.90184 0 Loop time of 0.600763 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.900590984 -515.901836571 -515.901836571 Force two-norm initial, final = 0.569553 0.000109655 Force max component initial, final = 0.467272 9.87899e-05 Final line search alpha, max atom move = 1 9.87899e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48757 | 0.48757 | 0.48757 | 0.0 | 81.16 Neigh | 0.044937 | 0.044937 | 0.044937 | 0.0 | 7.48 Comm | 0.018266 | 0.018266 | 0.018266 | 0.0 | 3.04 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.08 Other | | 0.04942 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684456 -515.92729 -515.92729 -39.976768 -270.66794 381.85282 -231.11518 -515.92729 0 684500 -515.92751 -515.92751 -6.5648532 -13.901426 2.140613 -7.9337464 -515.92751 0 684600 -515.92752 -515.92752 -3.0210038 -3.6194497 0.54345782 -5.9870195 -515.92752 0 684700 -515.92752 -515.92752 1.2369694 0.79574292 2.1555549 0.75961044 -515.92752 0 684800 -515.92752 -515.92752 0.2189799 0.15584706 0.52741609 -0.026323439 -515.92752 0 684900 -515.92752 -515.92752 0.029254286 0.026949596 0.041548274 0.019264989 -515.92752 0 684966 -515.92752 -515.92752 0.00050196992 0.0007185311 0.000130265 0.00065711366 -515.92752 0 Loop time of 0.697905 on 1 procs for 510 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.927286946 -515.927522136 -515.927522136 Force two-norm initial, final = 0.416899 1.55163e-06 Force max component initial, final = 0.301585 5.67549e-07 Final line search alpha, max atom move = 1 5.67549e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59786 | 0.59786 | 0.59786 | 0.0 | 85.66 Neigh | 0.016594 | 0.016594 | 0.016594 | 0.0 | 2.38 Comm | 0.020135 | 0.020135 | 0.020135 | 0.0 | 2.89 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.09 Other | | 0.0626 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684966 -515.91783 -515.91783 -18.379208 -470.78527 321.30728 94.340368 -515.91783 0 685000 -515.91796 -515.91796 -2.0155855 -1.5679923 -1.9065111 -2.5722532 -515.91796 0 685100 -515.91797 -515.91797 0.48347712 0.39018723 0.1158238 0.94442034 -515.91797 0 685200 -515.91797 -515.91797 0.46924971 0.51043901 0.13952539 0.75778472 -515.91797 0 685300 -515.91797 -515.91797 0.36507522 -0.00047134045 0.69842136 0.39727563 -515.91797 0 685400 -515.91797 -515.91797 0.29790205 0.25601652 0.51744962 0.12024002 -515.91797 0 685500 -515.91797 -515.91797 0.01834726 0.030937261 0.0079761837 0.016128335 -515.91797 0 685600 -515.91797 -515.91797 0.019984424 0.0179582 0.022633709 0.019361364 -515.91797 0 685642 -515.91797 -515.91797 0.00089487915 0.0032750445 -0.0020268411 0.001436434 -515.91797 0 Loop time of 0.851211 on 1 procs for 676 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.917829265 -515.917967437 -515.917967437 Force two-norm initial, final = 0.458102 7.48884e-06 Force max component initial, final = 0.371814 2.58711e-06 Final line search alpha, max atom move = 1 2.58711e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74234 | 0.74234 | 0.74234 | 0.0 | 87.21 Neigh | 0.0094764 | 0.0094764 | 0.0094764 | 0.0 | 1.11 Comm | 0.024086 | 0.024086 | 0.024086 | 0.0 | 2.83 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.09 Other | | 0.07436 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685642 -515.87847 -515.87847 82.271695 -485.67216 340.30985 392.17739 -515.87847 0 685700 -515.87913 -515.87913 -3.7948556 -0.95081932 -0.90374373 -9.5300038 -515.87913 0 685800 -515.87913 -515.87913 0.52986204 0.32343182 0.60218763 0.66396668 -515.87913 0 685900 -515.87913 -515.87913 0.33053186 0.36627617 0.1612651 0.46405431 -515.87913 0 686000 -515.87913 -515.87913 0.34338481 0.27633992 1.5873514 -0.83353693 -515.87913 0 686100 -515.87913 -515.87913 0.045527406 0.075401648 0.071180392 -0.0099998209 -515.87913 0 686135 -515.87913 -515.87913 -0.042148886 0.023166099 -0.089640503 -0.059972256 -515.87913 0 Loop time of 0.664917 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.878471839 -515.879133741 -515.879133741 Force two-norm initial, final = 0.57262 9.75189e-05 Force max component initial, final = 0.383568 7.07878e-05 Final line search alpha, max atom move = 1 7.07878e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56377 | 0.56377 | 0.56377 | 0.0 | 84.79 Neigh | 0.024024 | 0.024024 | 0.024024 | 0.0 | 3.61 Comm | 0.019256 | 0.019256 | 0.019256 | 0.0 | 2.90 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.08 Other | | 0.05721 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686135 -515.8205 -515.8205 77.238481 -549.37985 240.76029 540.33501 -515.8205 0 686200 -515.82167 -515.82167 -4.4079266 -1.70383 -7.7255481 -3.7944015 -515.82167 0 686300 -515.82168 -515.82168 0.65647433 0.71015182 0.62460866 0.63466252 -515.82168 0 686400 -515.82168 -515.82168 -0.17796853 -0.20940088 -0.46615247 0.14164776 -515.82168 0 686500 -515.82168 -515.82168 0.29862909 0.24123275 0.35778359 0.29687092 -515.82168 0 686600 -515.82168 -515.82168 1.155891e-05 -0.017847118 0.009500459 0.0083813352 -515.82168 0 686700 -515.82168 -515.82168 0.020056053 0.010257173 0.026687155 0.023223831 -515.82168 0 686800 -515.82168 -515.82168 -0.0022308915 -0.0012240537 -0.0017030891 -0.0037655315 -515.82168 0 686900 -515.82168 -515.82168 -3.487914e-07 3.6521571e-05 4.3540543e-05 -8.1108488e-05 -515.82168 0 686901 -515.82168 -515.82168 -7.1095448e-07 -2.5540657e-06 -5.8826744e-07 1.0094697e-06 -515.82168 0 Loop time of 0.99749 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.820496362 -515.8216787 -515.8216787 Force two-norm initial, final = 0.656674 1.18434e-08 Force max component initial, final = 0.433911 2.67427e-09 Final line search alpha, max atom move = 1 2.67427e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85446 | 0.85446 | 0.85446 | 0.0 | 85.66 Neigh | 0.027426 | 0.027426 | 0.027426 | 0.0 | 2.75 Comm | 0.028889 | 0.028889 | 0.028889 | 0.0 | 2.90 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.08 Other | | 0.08568 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686901 -515.7546 -515.7546 112.59217 -480.94499 202.86074 615.86076 -515.7546 0 687000 -515.75611 -515.75611 -1.4442325 0.6485536 -0.9709789 -4.0102722 -515.75611 0 687100 -515.75611 -515.75611 0.84513127 1.2967396 0.75278124 0.48587296 -515.75611 0 687200 -515.75611 -515.75611 -0.0022508371 0.00078240671 -0.003044875 -0.0044900429 -515.75611 0 687300 -515.75611 -515.75611 1.5867539e-05 -0.00029770343 0.00043037368 -8.5067635e-05 -515.75611 0 687400 -515.75611 -515.75611 -3.7873738e-08 -1.2947194e-08 -4.2780697e-08 -5.7893325e-08 -515.75611 0 687402 -515.75611 -515.75611 -2.3195776e-09 -1.2592541e-09 -7.2508783e-09 1.5513995e-09 -515.75611 0 Loop time of 0.686606 on 1 procs for 501 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.754597293 -515.756113611 -515.756113611 Force two-norm initial, final = 0.662963 1.22937e-11 Force max component initial, final = 0.486452 5.7273e-12 Final line search alpha, max atom move = 1 5.7273e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57613 | 0.57613 | 0.57613 | 0.0 | 83.91 Neigh | 0.030326 | 0.030326 | 0.030326 | 0.0 | 4.42 Comm | 0.020353 | 0.020353 | 0.020353 | 0.0 | 2.96 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.08 Other | | 0.05909 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687402 -515.68883 -515.68883 132.70596 -452.83884 195.58213 655.37459 -515.68883 0 687500 -515.69039 -515.69039 -20.565721 -7.8686571 -28.82718 -25.001327 -515.69039 0 687600 -515.69039 -515.69039 -0.60033979 0.29974647 -0.73586817 -1.3648977 -515.69039 0 687700 -515.69039 -515.69039 -0.097359193 0.50910262 -1.1652753 0.36409514 -515.69039 0 687800 -515.69039 -515.69039 -0.38462259 -0.56313864 -0.15202286 -0.43870628 -515.69039 0 687885 -515.69039 -515.69039 0.010960662 -0.0082293385 0.02210811 0.019003214 -515.69039 0 Loop time of 0.664646 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688834052 -515.690394021 -515.690394021 Force two-norm initial, final = 0.673105 2.48943e-05 Force max component initial, final = 0.517712 1.74648e-05 Final line search alpha, max atom move = 1 1.74648e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55585 | 0.55585 | 0.55585 | 0.0 | 83.63 Neigh | 0.031382 | 0.031382 | 0.031382 | 0.0 | 4.72 Comm | 0.019805 | 0.019805 | 0.019805 | 0.0 | 2.98 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.09 Other | | 0.05694 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687885 -515.62745 -515.62745 121.12801 -439.17024 180.67302 621.88124 -515.62745 0 687900 -515.62858 -515.62858 -22.640141 -28.226531 -13.75478 -25.939112 -515.62858 0 688000 -515.62875 -515.62875 1.4699271 1.4509379 2.0902062 0.86863731 -515.62875 0 688100 -515.62875 -515.62875 -0.29393496 -0.60549078 -1.4316323 1.1553182 -515.62875 0 688200 -515.62875 -515.62875 -0.45866149 -1.5947137 1.3170555 -1.0983263 -515.62875 0 688300 -515.62875 -515.62875 0.12013757 0.032014657 0.1684524 0.15994567 -515.62875 0 688400 -515.62875 -515.62875 1.4086524e-07 -2.390215e-05 -5.3388497e-05 7.7713243e-05 -515.62875 0 688500 -515.62875 -515.62875 4.1987132e-06 1.824284e-05 -6.1609437e-05 5.5962737e-05 -515.62875 0 688594 -515.62875 -515.62875 -1.6289501e-07 -1.4302702e-07 -4.6842984e-08 -2.9881503e-07 -515.62875 0 Loop time of 0.9425 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.627453213 -515.628748448 -515.628748448 Force two-norm initial, final = 0.639328 3.37319e-10 Force max component initial, final = 0.491308 2.36048e-10 Final line search alpha, max atom move = 1 2.36048e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8037 | 0.8037 | 0.8037 | 0.0 | 85.27 Neigh | 0.028691 | 0.028691 | 0.028691 | 0.0 | 3.04 Comm | 0.027323 | 0.027323 | 0.027323 | 0.0 | 2.90 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.08 Other | | 0.08185 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688594 -515.57439 -515.57439 143.26931 -279.57247 157.36182 552.01859 -515.57439 0 688600 -515.57503 -515.57503 10.254414 -25.104126 80.289553 -24.422184 -515.57503 0 688700 -515.5753 -515.5753 9.5200417 7.9633257 19.984881 0.61191872 -515.5753 0 688800 -515.5753 -515.5753 0.15064187 0.06954443 0.2887459 0.093635294 -515.5753 0 688900 -515.5753 -515.5753 0.0032315735 0.010876265 -0.011826717 0.010645173 -515.5753 0 689000 -515.5753 -515.5753 0.00011118575 9.2226498e-05 0.00011898021 0.00012235055 -515.5753 0 689100 -515.5753 -515.5753 -5.1524755e-08 -8.0847605e-08 -3.416517e-08 -3.956149e-08 -515.5753 0 689159 -515.5753 -515.5753 1.7115665e-08 1.9161559e-08 1.8832162e-09 3.030222e-08 -515.5753 0 Loop time of 0.734075 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.574385399 -515.575302898 -515.575302898 Force two-norm initial, final = 0.522096 2.91127e-11 Force max component initial, final = 0.436159 2.39406e-11 Final line search alpha, max atom move = 1 2.39406e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6235 | 0.6235 | 0.6235 | 0.0 | 84.94 Neigh | 0.025503 | 0.025503 | 0.025503 | 0.0 | 3.47 Comm | 0.021507 | 0.021507 | 0.021507 | 0.0 | 2.93 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.09 Other | | 0.06281 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689159 -515.53328 -515.53328 104.3468 -199.0293 74.657471 437.41223 -515.53328 0 689200 -515.53374 -515.53374 -6.0032374 -4.9478578 -5.4399114 -7.621943 -515.53374 0 689300 -515.53376 -515.53376 -0.66219132 -0.92087036 -0.94912803 -0.11657556 -515.53376 0 689400 -515.53376 -515.53376 1.210773 1.5081617 -0.95484572 3.0790029 -515.53376 0 689500 -515.53376 -515.53376 -0.14871462 0.32873816 -0.25680345 -0.51807858 -515.53376 0 689600 -515.53376 -515.53376 -0.0069568259 -0.009093404 -0.0049286702 -0.0068484035 -515.53376 0 689700 -515.53376 -515.53376 3.3837961e-05 -3.4790251e-06 -4.608661e-05 0.00015107952 -515.53376 0 689800 -515.53376 -515.53376 4.5510049e-07 1.4887718e-06 3.3514794e-06 -3.4749498e-06 -515.53376 0 689875 -515.53376 -515.53376 8.308672e-09 -8.2853382e-09 5.4855456e-09 2.7725809e-08 -515.53376 0 Loop time of 0.950397 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.533284841 -515.533764194 -515.533764194 Force two-norm initial, final = 0.395266 6.12604e-11 Force max component initial, final = 0.345646 2.19077e-11 Final line search alpha, max atom move = 1 2.19077e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81551 | 0.81551 | 0.81551 | 0.0 | 85.81 Neigh | 0.023095 | 0.023095 | 0.023095 | 0.0 | 2.43 Comm | 0.027629 | 0.027629 | 0.027629 | 0.0 | 2.91 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.09 Other | | 0.08321 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689875 -515.50652 -515.50652 109.4106 -49.841671 42.107429 335.96605 -515.50652 0 689900 -515.50669 -515.50669 4.515791 16.380026 -10.504667 7.6720143 -515.50669 0 690000 -515.50671 -515.50671 0.92325112 0.24420182 3.5006222 -0.97507062 -515.50671 0 690100 -515.50671 -515.50671 -1.8666476 -1.3236649 -2.3668067 -1.9094711 -515.50671 0 690200 -515.50671 -515.50671 -0.93227696 -1.2425826 -0.53571925 -1.018529 -515.50671 0 690300 -515.50671 -515.50671 -0.11533284 -0.16909487 -0.1204585 -0.056445139 -515.50671 0 690400 -515.50671 -515.50671 0.0067510711 0.020198882 0.027494595 -0.027440264 -515.50671 0 690500 -515.50671 -515.50671 0.0015816347 -0.0060921449 -0.002179788 0.013016837 -515.50671 0 690600 -515.50671 -515.50671 2.4816684e-05 0.00015124887 -0.00020270485 0.00012590603 -515.50671 0 690700 -515.50671 -515.50671 -1.0668886e-08 1.3248734e-07 -2.1387046e-07 4.9376457e-08 -515.50671 0 690800 -515.50671 -515.50671 -8.3524317e-09 7.5714045e-09 -1.8721947e-08 -1.3906753e-08 -515.50671 0 690880 -515.50671 -515.50671 2.348164e-09 -3.3751849e-10 -1.5020859e-09 8.8840964e-09 -515.50671 0 Loop time of 1.25324 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.506522599 -515.50671318 -515.50671318 Force two-norm initial, final = 0.275144 7.77284e-12 Force max component initial, final = 0.265505 7.02064e-12 Final line search alpha, max atom move = 1 7.02064e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0938 | 1.0938 | 1.0938 | 0.0 | 87.27 Neigh | 0.01303 | 0.01303 | 0.01303 | 0.0 | 1.04 Comm | 0.035741 | 0.035741 | 0.035741 | 0.0 | 2.85 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.09 Other | | 0.1094 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690880 -515.49475 -515.49475 123.78288 124.25432 38.797117 208.2972 -515.49475 0 690900 -515.49478 -515.49478 -7.3605735 -14.414564 -4.1581686 -3.5089883 -515.49478 0 691000 -515.49479 -515.49479 0.12677886 -0.64593729 0.60487813 0.42139573 -515.49479 0 691100 -515.49479 -515.49479 0.038334316 -0.01306445 0.066222323 0.061845074 -515.49479 0 691200 -515.49479 -515.49479 0.0048753727 0.025822139 -0.0081412291 -0.0030547917 -515.49479 0 691258 -515.49479 -515.49479 0.0017565993 0.0033871051 -0.0028543821 0.0047370751 -515.49479 0 Loop time of 0.507876 on 1 procs for 378 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.494745276 -515.494791431 -515.494791431 Force two-norm initial, final = 0.194854 5.14384e-06 Force max component initial, final = 0.164624 3.74393e-06 Final line search alpha, max atom move = 1 3.74393e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43979 | 0.43979 | 0.43979 | 0.0 | 86.59 Neigh | 0.0074873 | 0.0074873 | 0.0074873 | 0.0 | 1.47 Comm | 0.014629 | 0.014629 | 0.014629 | 0.0 | 2.88 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.08 Other | | 0.04545 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691258 -515.49764 -515.49764 109.67365 269.64235 -0.88341561 60.262002 -515.49764 0 691300 -515.49772 -515.49772 -0.65717469 -3.2799456 -0.62460041 1.9330219 -515.49772 0 691400 -515.49772 -515.49772 1.1985544 2.1717135 -0.062259515 1.4862093 -515.49772 0 691500 -515.49772 -515.49772 1.3076383 2.4576614 0.62851666 0.83673693 -515.49772 0 691600 -515.49772 -515.49772 0.88802998 1.5136198 0.71125717 0.43921293 -515.49772 0 691700 -515.49772 -515.49772 0.2734767 0.071863387 0.27304201 0.47552471 -515.49772 0 691800 -515.49772 -515.49772 -0.018920794 -0.028701011 -0.022864106 -0.0051972657 -515.49772 0 691847 -515.49772 -515.49772 0.013352377 -0.0041402956 0.0075539895 0.036643436 -515.49772 0 Loop time of 0.741049 on 1 procs for 589 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.497637974 -515.497722985 -515.497722985 Force two-norm initial, final = 0.222821 2.98679e-05 Force max component initial, final = 0.213123 2.89642e-05 Final line search alpha, max atom move = 1 2.89642e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64475 | 0.64475 | 0.64475 | 0.0 | 87.00 Neigh | 0.0093288 | 0.0093288 | 0.0093288 | 0.0 | 1.26 Comm | 0.02107 | 0.02107 | 0.02107 | 0.0 | 2.84 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.09 Other | | 0.06514 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691847 -515.5157 -515.5157 -38.281035 285.99239 -109.83488 -291.00061 -515.5157 0 691900 -515.51617 -515.51617 -7.2415106 -5.2426696 -10.658958 -5.8229041 -515.51617 0 692000 -515.5162 -515.5162 -6.619998 10.10405 -14.901737 -15.062307 -515.5162 0 692100 -515.51621 -515.51621 5.1668423 10.916507 2.0696878 2.5143325 -515.51621 0 692200 -515.51621 -515.51621 0.49617026 5.844653 -1.7152208 -2.6409214 -515.51621 0 692283 -515.51621 -515.51621 -0.060918977 -0.06862553 -0.066176554 -0.047954848 -515.51621 0 Loop time of 0.60042 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.515703904 -515.51621275 -515.51621275 Force two-norm initial, final = 0.346983 0.000114294 Force max component initial, final = 0.230016 5.42342e-05 Final line search alpha, max atom move = 1 5.42342e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47645 | 0.47645 | 0.47645 | 0.0 | 79.35 Neigh | 0.056791 | 0.056791 | 0.056791 | 0.0 | 9.46 Comm | 0.018906 | 0.018906 | 0.018906 | 0.0 | 3.15 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.09 Other | | 0.04767 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692283 -515.54866 -515.54866 -175.04007 240.44645 -188.99003 -576.57661 -515.54866 0 692300 -515.54959 -515.54959 17.843483 73.286943 59.293214 -79.049708 -515.54959 0 692400 -515.54977 -515.54977 -23.641089 -6.3777258 -78.525993 13.980453 -515.54977 0 692500 -515.54978 -515.54978 -3.1893425 -4.423668 -0.10379243 -5.040567 -515.54978 0 692600 -515.54978 -515.54978 -0.51763324 1.3810887 -3.6827459 0.7487575 -515.54978 0 692700 -515.54978 -515.54978 -0.084895964 1.1495411 -0.20501466 -1.1992143 -515.54978 0 692800 -515.54978 -515.54978 0.0011036909 0.0027743718 -0.026654482 0.027191183 -515.54978 0 692900 -515.54978 -515.54978 -0.0095509049 0.0032795282 -0.01194278 -0.019989463 -515.54978 0 693000 -515.54978 -515.54978 -0.0063789464 -0.0089320739 -0.0085548582 -0.001649907 -515.54978 0 693100 -515.54978 -515.54978 1.4778737e-07 -3.6273444e-06 1.8177089e-06 2.2529976e-06 -515.54978 0 693200 -515.54978 -515.54978 -1.7581897e-08 -3.6026863e-09 -4.0345747e-08 -8.7972575e-09 -515.54978 0 693217 -515.54978 -515.54978 1.2757287e-09 1.0152659e-09 5.7713262e-10 2.2347875e-09 -515.54978 0 Loop time of 1.23852 on 1 procs for 934 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.548659477 -515.549780011 -515.549780011 Force two-norm initial, final = 0.53382 5.97182e-12 Force max component initial, final = 0.455713 1.76643e-12 Final line search alpha, max atom move = 1 1.76643e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0296 | 1.0296 | 1.0296 | 0.0 | 83.13 Neigh | 0.065612 | 0.065612 | 0.065612 | 0.0 | 5.30 Comm | 0.037286 | 0.037286 | 0.037286 | 0.0 | 3.01 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.09 Other | | 0.1047 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693217 -515.59418 -515.59418 -111.83991 438.51295 -201.80837 -572.22432 -515.59418 0 693300 -515.59555 -515.59555 0.017906509 10.715073 -22.623215 11.961861 -515.59555 0 693400 -515.59557 -515.59557 -0.2909654 -0.34977049 -1.1163758 0.59325007 -515.59557 0 693500 -515.59557 -515.59557 0.50312032 0.15387518 1.0502316 0.30525422 -515.59557 0 693589 -515.59557 -515.59557 0.015362532 -0.036705384 -0.21514234 0.29793532 -515.59557 0 Loop time of 0.509941 on 1 procs for 372 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.59418446 -515.595569463 -515.595569463 Force two-norm initial, final = 0.612313 0.000297822 Force max component initial, final = 0.452194 0.000235466 Final line search alpha, max atom move = 1 0.000235466 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41414 | 0.41414 | 0.41414 | 0.0 | 81.21 Neigh | 0.037683 | 0.037683 | 0.037683 | 0.0 | 7.39 Comm | 0.015662 | 0.015662 | 0.015662 | 0.0 | 3.07 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.08 Other | | 0.042 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 63 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693589 -515.6467 -515.6467 -164.59772 363.41602 -237.68909 -619.5201 -515.6467 0 693600 -515.64809 -515.64809 -46.063672 -25.464593 -135.26962 22.543199 -515.64809 0 693700 -515.64836 -515.64836 -24.966407 -7.2439876 -41.82641 -25.828824 -515.64836 0 693800 -515.64838 -515.64838 0.8498817 -3.1448226 2.3690813 3.3253864 -515.64838 0 693900 -515.64838 -515.64838 -0.03055099 -0.1303622 0.14782224 -0.10911301 -515.64838 0 694000 -515.64838 -515.64838 -0.00072032108 -0.0027408749 0.00072713163 -0.00014721996 -515.64838 0 694100 -515.64838 -515.64838 -2.0742823e-06 2.7402796e-07 -2.1182295e-06 -4.3786455e-06 -515.64838 0 694200 -515.64838 -515.64838 -2.5783912e-09 -6.5073864e-09 1.0956978e-08 -1.2184766e-08 -515.64838 0 694234 -515.64838 -515.64838 -2.5652666e-08 -1.4817013e-08 -3.4321152e-08 -2.7819833e-08 -515.64838 0 Loop time of 0.824953 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.646704638 -515.648380978 -515.648380978 Force two-norm initial, final = 0.622929 3.74515e-11 Force max component initial, final = 0.489501 2.71159e-11 Final line search alpha, max atom move = 1 2.71159e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6842 | 0.6842 | 0.6842 | 0.0 | 82.94 Neigh | 0.046996 | 0.046996 | 0.046996 | 0.0 | 5.70 Comm | 0.024763 | 0.024763 | 0.024763 | 0.0 | 3.00 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.08 Other | | 0.06814 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694234 -515.70061 -515.70061 -149.43682 444.78465 -259.27123 -633.82387 -515.70061 0 694300 -515.70223 -515.70223 -2.1163055 -10.431075 -8.454972 12.53713 -515.70223 0 694400 -515.70227 -515.70227 0.17620161 -1.3331774 -0.81476309 2.6765454 -515.70227 0 694500 -515.70228 -515.70228 -0.062928348 -0.78781734 -0.70921125 1.3082435 -515.70228 0 694600 -515.70228 -515.70228 -0.16648339 0.2048346 -0.2627121 -0.44157267 -515.70228 0 694643 -515.70228 -515.70228 0.00037238542 -0.028944811 -0.020065232 0.0501272 -515.70228 0 Loop time of 0.545977 on 1 procs for 409 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.700610539 -515.702275597 -515.702275597 Force two-norm initial, final = 0.667051 5.42063e-05 Force max component initial, final = 0.500719 3.96051e-05 Final line search alpha, max atom move = 1 3.96051e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44264 | 0.44264 | 0.44264 | 0.0 | 81.07 Neigh | 0.04171 | 0.04171 | 0.04171 | 0.0 | 7.64 Comm | 0.016645 | 0.016645 | 0.016645 | 0.0 | 3.05 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.09 Other | | 0.04442 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694643 -515.74784 -515.74784 -104.72796 509.79723 -275.08247 -548.89863 -515.74784 0 694700 -515.74904 -515.74904 -34.291025 17.733466 -76.451015 -44.155525 -515.74904 0 694800 -515.74908 -515.74908 -0.58887654 -2.823654 -1.1701121 2.2271365 -515.74908 0 694900 -515.74908 -515.74908 -0.20510407 0.018410849 -0.28550097 -0.34822209 -515.74908 0 695000 -515.74908 -515.74908 0.073263743 -0.43755104 0.84487809 -0.18753582 -515.74908 0 695100 -515.74908 -515.74908 0.13378977 0.26178409 0.0064671236 0.13311811 -515.74908 0 695200 -515.74908 -515.74908 0.0031013945 0.0016567978 0.0063610442 0.0012863415 -515.74908 0 695300 -515.74908 -515.74908 0.00010109753 0.00018325616 3.9975594e-05 8.0060833e-05 -515.74908 0 695400 -515.74908 -515.74908 -3.1914511e-07 1.3174843e-08 -2.6554064e-07 -7.0506954e-07 -515.74908 0 695500 -515.74908 -515.74908 -6.487579e-09 -6.2753583e-09 -2.8612725e-09 -1.0326106e-08 -515.74908 0 695522 -515.74908 -515.74908 1.1501428e-08 9.2809438e-09 1.441076e-08 1.0812579e-08 -515.74908 0 Loop time of 1.08785 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.74784202 -515.749081641 -515.749081641 Force two-norm initial, final = 0.64601 1.64195e-11 Force max component initial, final = 0.433555 1.13824e-11 Final line search alpha, max atom move = 1 1.13824e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93274 | 0.93274 | 0.93274 | 0.0 | 85.74 Neigh | 0.028762 | 0.028762 | 0.028762 | 0.0 | 2.64 Comm | 0.031667 | 0.031667 | 0.031667 | 0.0 | 2.91 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.09 Other | | 0.09351 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695522 -515.77926 -515.77926 -79.646662 414.4986 -324.27495 -329.16364 -515.77926 0 695600 -515.7798 -515.7798 -15.200919 -10.928927 -17.6689 -17.004931 -515.7798 0 695700 -515.77982 -515.77982 -0.77590504 5.7855721 5.7297928 -13.84308 -515.77982 0 695800 -515.77982 -515.77982 0.29158652 -0.37012332 2.0620381 -0.81715519 -515.77982 0 695900 -515.77982 -515.77982 -0.020948206 1.3234671 -1.8690951 0.48278345 -515.77982 0 696000 -515.77982 -515.77982 0.040549406 0.035400859 0.045761448 0.040485911 -515.77982 0 696100 -515.77982 -515.77982 -1.0931356e-05 -2.5014542e-05 -7.8739774e-05 7.0960247e-05 -515.77982 0 696200 -515.77982 -515.77982 -9.8886174e-06 -1.0550088e-05 -1.3473856e-05 -5.6419078e-06 -515.77982 0 696267 -515.77982 -515.77982 3.6273966e-08 4.6967181e-07 -3.0626613e-07 -5.4583785e-08 -515.77982 0 Loop time of 0.857208 on 1 procs for 745 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.779255972 -515.779819582 -515.779819582 Force two-norm initial, final = 0.498828 4.6506e-10 Force max component initial, final = 0.327351 3.70802e-10 Final line search alpha, max atom move = 1 3.70802e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73312 | 0.73312 | 0.73312 | 0.0 | 85.52 Neigh | 0.028202 | 0.028202 | 0.028202 | 0.0 | 3.29 Comm | 0.024822 | 0.024822 | 0.024822 | 0.0 | 2.90 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.08 Other | | 0.07022 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696267 -515.78505 -515.78505 3.8126021 352.80803 -319.27714 -22.093077 -515.78505 0 696300 -515.78512 -515.78512 -1.2409981 4.3991365 -3.0108003 -5.1113306 -515.78512 0 696400 -515.78512 -515.78512 -0.061700169 0.97264008 -3.980542 2.8228014 -515.78512 0 696500 -515.78512 -515.78512 0.14396926 1.1683878 0.29575997 -1.03224 -515.78512 0 696600 -515.78512 -515.78512 0.39067087 0.39598813 1.067579 -0.29155455 -515.78512 0 696700 -515.78512 -515.78512 -0.094826662 -0.12174109 -0.094886049 -0.06785285 -515.78512 0 696800 -515.78512 -515.78512 0.00058463996 -0.004800095 0.00022314339 0.0063308715 -515.78512 0 696900 -515.78512 -515.78512 -1.3550462e-06 9.0015107e-05 -3.0932678e-05 -6.3147567e-05 -515.78512 0 697000 -515.78512 -515.78512 1.4498312e-07 1.0140926e-06 9.9244075e-07 -1.571584e-06 -515.78512 0 697100 -515.78512 -515.78512 -8.0249112e-08 -1.5414063e-07 1.3622831e-08 -1.0022954e-07 -515.78512 0 697165 -515.78512 -515.78512 9.0429175e-09 8.8581776e-09 3.6792842e-09 1.4591291e-08 -515.78512 0 Loop time of 1.02162 on 1 procs for 898 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.785046817 -515.785119204 -515.785119204 Force two-norm initial, final = 0.376925 1.39626e-11 Force max component initial, final = 0.278603 1.15225e-11 Final line search alpha, max atom move = 1 1.15225e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9029 | 0.9029 | 0.9029 | 0.0 | 88.38 Neigh | 0.0022118 | 0.0022118 | 0.0022118 | 0.0 | 0.22 Comm | 0.028443 | 0.028443 | 0.028443 | 0.0 | 2.78 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.09 Other | | 0.08691 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697165 -515.75853 -515.75853 23.771544 109.60648 -365.0795 326.78765 -515.75853 0 697200 -515.75897 -515.75897 0.1105727 -3.9695883 -4.8606321 9.1619384 -515.75897 0 697300 -515.75901 -515.75901 -3.3711122 -4.1007717 -3.101492 -2.9110729 -515.75901 0 697400 -515.75902 -515.75902 0.9937213 0.19809814 1.3495764 1.4334894 -515.75902 0 697500 -515.75902 -515.75902 -0.59509607 -0.16439651 -0.60054306 -1.0203486 -515.75902 0 697600 -515.75902 -515.75902 -0.0027381077 -0.00048495062 0.0041614864 -0.011890859 -515.75902 0 697700 -515.75902 -515.75902 0.00087815825 -0.00037695301 0.0060280136 -0.0030165859 -515.75902 0 697800 -515.75902 -515.75902 0.00086511675 0.0017819689 0.0010486543 -0.00023527287 -515.75902 0 697900 -515.75902 -515.75902 2.3572862e-06 3.0167164e-06 2.03725e-06 2.0178922e-06 -515.75902 0 698000 -515.75902 -515.75902 -1.1304201e-07 -1.6927113e-07 -8.5948431e-08 -8.3906462e-08 -515.75902 0 698100 -515.75902 -515.75902 -9.96811e-09 4.9655587e-09 -4.129752e-08 6.4276312e-09 -515.75902 0 698200 -515.75902 -515.75902 1.5053512e-09 1.2005368e-09 2.1090274e-09 1.2064893e-09 -515.75902 0 698220 -515.75902 -515.75902 -4.7558747e-09 -6.6494242e-09 -6.9013336e-09 -7.1686624e-10 -515.75902 0 Loop time of 1.29533 on 1 procs for 1055 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.758529811 -515.759020113 -515.759020113 Force two-norm initial, final = 0.406661 7.8184e-12 Force max component initial, final = 0.288293 5.45099e-12 Final line search alpha, max atom move = 1 5.45099e-12 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1087 | 1.1087 | 1.1087 | 0.0 | 85.59 Neigh | 0.037684 | 0.037684 | 0.037684 | 0.0 | 2.91 Comm | 0.037605 | 0.037605 | 0.037605 | 0.0 | 2.90 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.09 Other | | 0.11 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698220 -515.6991 -515.6991 184.43871 95.943554 -308.78741 766.15997 -515.6991 0 698300 -515.70122 -515.70122 -4.9065878 -11.784957 -1.9023063 -1.0324997 -515.70122 0 698400 -515.70123 -515.70123 0.41982192 0.0098740221 0.94616159 0.30343015 -515.70123 0 698500 -515.70123 -515.70123 -0.60052635 -0.62772392 0.34040696 -1.5142621 -515.70123 0 698600 -515.70123 -515.70123 1.8095046 1.283043 2.7489422 1.3965286 -515.70123 0 698700 -515.70123 -515.70123 -0.082828506 -0.12816405 -0.11087805 -0.0094434124 -515.70123 0 698800 -515.70123 -515.70123 -0.15548097 -0.086339464 -0.087187676 -0.29291577 -515.70123 0 698900 -515.70123 -515.70123 0.027150788 0.0034799932 0.024564481 0.053407889 -515.70123 0 698918 -515.70123 -515.70123 -0.01263011 -0.14776431 -0.037242421 0.1471164 -515.70123 0 Loop time of 0.838481 on 1 procs for 698 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699095007 -515.701226179 -515.701226179 Force two-norm initial, final = 0.68583 0.000174718 Force max component initial, final = 0.605052 0.000116718 Final line search alpha, max atom move = 1 0.000116718 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7163 | 0.7163 | 0.7163 | 0.0 | 85.43 Neigh | 0.026718 | 0.026718 | 0.026718 | 0.0 | 3.19 Comm | 0.024408 | 0.024408 | 0.024408 | 0.0 | 2.91 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.08 Other | | 0.07022 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698918 -515.61276 -515.61276 260.96552 -8.3576785 -250.84841 1042.1026 -515.61276 0 699000 -515.61698 -515.61698 56.430305 70.751229 45.576625 52.963062 -515.61698 0 699100 -515.61702 -515.61702 -0.42716324 -0.15031284 -4.8231756 3.6919987 -515.61702 0 699200 -515.61703 -515.61703 0.14446293 0.067404033 -0.31555737 0.68154213 -515.61703 0 699300 -515.61703 -515.61703 -0.20439231 -0.38672737 -0.21043506 -0.016014511 -515.61703 0 699400 -515.61703 -515.61703 0.014368198 0.020933723 0.0037398136 0.018431057 -515.61703 0 699500 -515.61703 -515.61703 5.9613343e-05 7.8125382e-05 -9.3839578e-05 0.00019455423 -515.61703 0 699570 -515.61703 -515.61703 -0.00019880301 -0.00030466129 8.9622978e-05 -0.00038137072 -515.61703 0 Loop time of 0.810918 on 1 procs for 652 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.612756088 -515.617025338 -515.617025338 Force two-norm initial, final = 0.895566 3.92992e-07 Force max component initial, final = 0.823132 3.01189e-07 Final line search alpha, max atom move = 1 3.01189e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6894 | 0.6894 | 0.6894 | 0.0 | 85.02 Neigh | 0.028115 | 0.028115 | 0.028115 | 0.0 | 3.47 Comm | 0.023546 | 0.023546 | 0.023546 | 0.0 | 2.90 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.08 Other | | 0.06904 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699570 -515.50998 -515.50998 324.85629 -102.9222 -207.19833 1284.6894 -515.50998 0 699600 -515.51608 -515.51608 194.87813 72.56768 215.24161 296.8251 -515.51608 0 699700 -515.51657 -515.51657 -9.865638 -5.5475317 -2.7448426 -21.30454 -515.51657 0 699800 -515.51659 -515.51659 0.64182776 1.778376 -6.9191879 7.0662952 -515.51659 0 699900 -515.51659 -515.51659 -2.2360594 -3.0456064 -5.5548803 1.8923085 -515.51659 0 700000 -515.51659 -515.51659 -0.44430409 0.174318 0.64591826 -2.1531485 -515.51659 0 700100 -515.51659 -515.51659 0.060259975 -0.042381422 0.014241574 0.20891977 -515.51659 0 700200 -515.51659 -515.51659 0.0079942514 0.0046105484 0.037440747 -0.018068542 -515.51659 0 700300 -515.51659 -515.51659 0.00012444135 0.0012974082 -0.0016192027 0.00069511847 -515.51659 0 700400 -515.51659 -515.51659 -0.00054822035 -0.00060821604 -0.00050016661 -0.00053627841 -515.51659 0 700500 -515.51659 -515.51659 8.8815856e-07 -3.0065873e-05 4.1519858e-05 -8.7895091e-06 -515.51659 0 700600 -515.51659 -515.51659 3.8922609e-06 1.1424375e-06 5.997601e-06 4.5367443e-06 -515.51659 0 700700 -515.51659 -515.51659 2.4829428e-08 5.5085636e-09 3.6797028e-08 3.2182691e-08 -515.51659 0 700776 -515.51659 -515.51659 -3.8040506e-09 -4.1540685e-09 -2.6246054e-09 -4.6334779e-09 -515.51659 0 Loop time of 1.58198 on 1 procs for 1206 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.509984272 -515.516590538 -515.516590538 Force two-norm initial, final = 1.09402 5.85595e-12 Force max component initial, final = 1.01503 3.66025e-12 Final line search alpha, max atom move = 1 3.66025e-12 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3263 | 1.3263 | 1.3263 | 0.0 | 83.84 Neigh | 0.071331 | 0.071331 | 0.071331 | 0.0 | 4.51 Comm | 0.047261 | 0.047261 | 0.047261 | 0.0 | 2.99 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.0013437 | 0.0013437 | 0.0013437 | 0.0 | 0.08 Other | | 0.1354 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700776 -515.40167 -515.40167 372.03576 -176.61027 -145.74876 1438.4663 -515.40167 0 700800 -515.40889 -515.40889 35.937046 22.495928 52.526235 32.788975 -515.40889 0 700900 -515.40971 -515.40971 -0.66645084 11.928636 -10.918567 -3.0094221 -515.40971 0 701000 -515.40972 -515.40972 -4.3225594 -0.46721205 7.1323338 -19.6328 -515.40972 0 701100 -515.40972 -515.40972 0.39724296 1.4475416 0.2849155 -0.54072818 -515.40972 0 701179 -515.40972 -515.40972 -0.0013411735 -0.031444074 -0.075660004 0.10308056 -515.40972 0 Loop time of 0.5617 on 1 procs for 403 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.401668203 -515.409717696 -515.409717696 Force two-norm initial, final = 1.22141 0.000104526 Force max component initial, final = 1.13694 8.14595e-05 Final line search alpha, max atom move = 1 8.14595e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45758 | 0.45758 | 0.45758 | 0.0 | 81.46 Neigh | 0.039555 | 0.039555 | 0.039555 | 0.0 | 7.04 Comm | 0.017148 | 0.017148 | 0.017148 | 0.0 | 3.05 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.08 Other | | 0.04688 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701179 -515.29404 -515.29404 392.63636 -237.16984 -92.164957 1507.2439 -515.29404 0 701200 -515.3013 -515.3013 70.623329 -44.717457 179.94978 76.637666 -515.3013 0 701300 -515.30208 -515.30208 -15.004153 -9.1802711 -13.124653 -22.707535 -515.30208 0 701400 -515.30209 -515.30209 -2.8665218 -3.1071274 -3.3698724 -2.1225656 -515.30209 0 701500 -515.30209 -515.30209 -2.0442062 0.16168269 -2.9553921 -3.3389092 -515.30209 0 701600 -515.30209 -515.30209 -0.87527523 -2.414177 -0.53184536 0.32019669 -515.30209 0 701700 -515.30209 -515.30209 -0.105254 -0.064736938 -0.16134672 -0.089678337 -515.30209 0 701800 -515.30209 -515.30209 -0.0032193589 -0.0034479229 -0.0021557416 -0.0040544123 -515.30209 0 701900 -515.30209 -515.30209 -1.1111354e-06 -3.3496644e-07 -5.1060778e-06 2.1076379e-06 -515.30209 0 702000 -515.30209 -515.30209 -6.6479382e-08 -6.7908537e-08 -6.5414606e-08 -6.6115003e-08 -515.30209 0 702100 -515.30209 -515.30209 1.6593388e-08 2.628545e-08 1.0271687e-08 1.3223029e-08 -515.30209 0 702155 -515.30209 -515.30209 -4.8599545e-10 -1.1447833e-09 -1.4116283e-09 1.0984253e-09 -515.30209 0 Loop time of 1.29068 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.294039045 -515.302087595 -515.302087595 Force two-norm initial, final = 1.28066 2.25262e-12 Force max component initial, final = 1.19175 1.11649e-12 Final line search alpha, max atom move = 1 1.11649e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0872 | 1.0872 | 1.0872 | 0.0 | 84.23 Neigh | 0.050194 | 0.050194 | 0.050194 | 0.0 | 3.89 Comm | 0.038733 | 0.038733 | 0.038733 | 0.0 | 3.00 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.09 Other | | 0.1131 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702155 -515.19168 -515.19168 460.71436 -137.72991 -39.341456 1559.2145 -515.19168 0 702200 -515.19965 -515.19965 -119.51698 -175.43636 -29.974718 -153.13985 -515.19965 0 702300 -515.19985 -515.19985 5.4284239 22.980436 -14.016357 7.3211922 -515.19985 0 702400 -515.19986 -515.19986 -1.0541079 1.2024299 -1.7351288 -2.6296247 -515.19986 0 702500 -515.19986 -515.19986 0.12879868 -0.095886833 0.16667218 0.3156107 -515.19986 0 702600 -515.19986 -515.19986 -8.1624173e-07 4.5367622e-05 8.0079183e-05 -0.00012789553 -515.19986 0 702700 -515.19986 -515.19986 -6.4894738e-08 -3.8924343e-07 -4.6626693e-07 6.6082614e-07 -515.19986 0 702800 -515.19986 -515.19986 -8.8877134e-09 -1.8283628e-08 -2.4579896e-08 1.6200384e-08 -515.19986 0 702900 -515.19986 -515.19986 5.3808674e-11 6.3372995e-09 -2.1405507e-09 -4.0353228e-09 -515.19986 0 702932 -515.19986 -515.19986 5.4544401e-10 -1.0506232e-09 -1.0677936e-09 3.7547488e-09 -515.19986 0 Loop time of 0.983412 on 1 procs for 777 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.19168191 -515.199856151 -515.199856151 Force two-norm initial, final = 1.3087 4.6297e-12 Force max component initial, final = 1.23326 2.96955e-12 Final line search alpha, max atom move = 1 2.96955e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8311 | 0.8311 | 0.8311 | 0.0 | 84.51 Neigh | 0.03559 | 0.03559 | 0.03559 | 0.0 | 3.62 Comm | 0.030078 | 0.030078 | 0.030078 | 0.0 | 3.06 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.09 Other | | 0.08561 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702932 -515.17775 -515.17775 189.77785 24.444072 60.205927 484.68354 -515.17775 0 703000 -515.17826 -515.17826 8.7150032 15.308814 9.3102179 1.5259781 -515.17826 0 703100 -515.17826 -515.17826 -0.011328192 -0.58157463 1.451418 -0.90382798 -515.17826 0 703200 -515.17826 -515.17826 0.14001283 0.19515353 0.10800161 0.11688335 -515.17826 0 703300 -515.17826 -515.17826 -0.00050751 -0.00077336979 3.1693966e-05 -0.00078085419 -515.17826 0 703400 -515.17826 -515.17826 -1.6307452e-07 -7.7241367e-08 -6.1050254e-08 -3.5093195e-07 -515.17826 0 703500 -515.17826 -515.17826 5.7499848e-08 -1.2441295e-07 2.5070067e-07 4.6211824e-08 -515.17826 0 703543 -515.17826 -515.17826 -1.3727696e-08 -3.7455035e-08 -9.4694214e-09 5.7413678e-09 -515.17826 0 Loop time of 0.771229 on 1 procs for 611 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.177752464 -515.178263086 -515.178263086 Force two-norm initial, final = 0.397277 3.54381e-11 Force max component initial, final = 0.383513 2.96418e-11 Final line search alpha, max atom move = 1 2.96418e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66129 | 0.66129 | 0.66129 | 0.0 | 85.75 Neigh | 0.021981 | 0.021981 | 0.021981 | 0.0 | 2.85 Comm | 0.021872 | 0.021872 | 0.021872 | 0.0 | 2.84 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.08 Other | | 0.0653 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703543 -515.08094 -515.08094 443.22324 -112.84644 -61.684589 1504.2008 -515.08094 0 703600 -515.08792 -515.08792 20.140718 31.76901 -27.099862 55.753006 -515.08792 0 703700 -515.08825 -515.08825 7.5826782 0.58446905 21.58173 0.58183531 -515.08825 0 703800 -515.08825 -515.08825 -1.9372869 -2.4037375 -2.0500433 -1.3580799 -515.08825 0 703900 -515.08825 -515.08825 -0.69024658 -0.88411962 -0.40619588 -0.78042424 -515.08825 0 704000 -515.08825 -515.08825 0.01028867 0.013486795 0.022484941 -0.0051057277 -515.08825 0 704100 -515.08825 -515.08825 -0.0001556238 -0.00028628746 0.0015240112 -0.0017045952 -515.08825 0 704200 -515.08825 -515.08825 3.4953009e-05 3.475189e-05 6.8625788e-05 1.4813479e-06 -515.08825 0 704237 -515.08825 -515.08825 2.2273846e-06 2.7837404e-06 6.4311179e-06 -2.5327044e-06 -515.08825 0 Loop time of 0.907492 on 1 procs for 694 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.080942392 -515.088253503 -515.088253503 Force two-norm initial, final = 1.25964 6.56322e-09 Force max component initial, final = 1.19039 5.09136e-09 Final line search alpha, max atom move = 1 5.09136e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75227 | 0.75227 | 0.75227 | 0.0 | 82.90 Neigh | 0.050931 | 0.050931 | 0.050931 | 0.0 | 5.61 Comm | 0.027334 | 0.027334 | 0.027334 | 0.0 | 3.01 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.08 Other | | 0.07606 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704237 -515.00481 -515.00481 332.03923 -275.90919 -86.975849 1359.0027 -515.00481 0 704300 -515.01035 -515.01035 -1.061084 -12.269886 -7.6085713 16.695205 -515.01035 0 704400 -515.0104 -515.0104 0.6465798 1.872307 -0.052537173 0.11996955 -515.0104 0 704500 -515.0104 -515.0104 1.2417327 -0.65093799 3.6778672 0.69826884 -515.0104 0 704600 -515.0104 -515.0104 -0.15443343 1.3623736 -2.023922 0.19824813 -515.0104 0 704700 -515.0104 -515.0104 0.061368092 -0.04681424 0.0036674709 0.22725104 -515.0104 0 704800 -515.0104 -515.0104 -0.0023716141 -0.0053577078 -0.004623877 0.0028667426 -515.0104 0 704900 -515.0104 -515.0104 -0.00061070264 -0.00077031774 -0.00034990623 -0.00071188395 -515.0104 0 705000 -515.0104 -515.0104 6.9588017e-07 1.4646878e-06 -3.8348771e-07 1.0064405e-06 -515.0104 0 705019 -515.0104 -515.0104 -2.7670294e-07 -4.6716988e-07 -1.4259645e-07 -2.2034249e-07 -515.0104 0 Loop time of 0.947333 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.004812833 -515.010400827 -515.010400827 Force two-norm initial, final = 1.15417 4.74909e-10 Force max component initial, final = 1.07588 3.69992e-10 Final line search alpha, max atom move = 1 3.69992e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80245 | 0.80245 | 0.80245 | 0.0 | 84.71 Neigh | 0.036688 | 0.036688 | 0.036688 | 0.0 | 3.87 Comm | 0.027546 | 0.027546 | 0.027546 | 0.0 | 2.91 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.08 Other | | 0.07968 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705019 -514.94025 -514.94025 267.53746 -300.89848 -57.263356 1160.7742 -514.94025 0 705100 -514.94421 -514.94421 24.125152 29.812151 12.254288 30.309018 -514.94421 0 705200 -514.94423 -514.94423 -0.96176299 -2.1865888 -1.2219796 0.52327939 -514.94423 0 705300 -514.94423 -514.94423 0.074962282 -0.20258711 0.087789505 0.33968445 -514.94423 0 705400 -514.94423 -514.94423 -0.0014229269 0.0012018805 -0.0041766151 -0.0012940459 -514.94423 0 705500 -514.94423 -514.94423 -4.5186209e-05 9.1380537e-06 -4.6860199e-05 -9.7836483e-05 -514.94423 0 705522 -514.94423 -514.94423 -3.4577117e-05 -3.3576471e-05 -3.781491e-05 -3.2339969e-05 -514.94423 0 Loop time of 0.63044 on 1 procs for 503 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.940245106 -514.944226739 -514.944226739 Force two-norm initial, final = 0.996598 9.94146e-08 Force max component initial, final = 0.919199 2.99507e-08 Final line search alpha, max atom move = 1 2.99507e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52358 | 0.52358 | 0.52358 | 0.0 | 83.05 Neigh | 0.03534 | 0.03534 | 0.03534 | 0.0 | 5.61 Comm | 0.018858 | 0.018858 | 0.018858 | 0.0 | 2.99 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.09 Other | | 0.05199 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705522 -514.88733 -514.88733 194.5063 -251.34176 -82.217356 917.07802 -514.88733 0 705600 -514.88993 -514.88993 -13.953347 -31.201576 9.4037121 -20.062177 -514.88993 0 705700 -514.88994 -514.88994 -0.37362314 0.38302478 0.7794931 -2.2833873 -514.88994 0 705800 -514.88994 -514.88994 0.1936536 0.4428624 0.04721648 0.090881918 -514.88994 0 705892 -514.88994 -514.88994 -0.0098723081 -0.01018883 -0.010301634 -0.0091264598 -514.88994 0 Loop time of 0.48584 on 1 procs for 370 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.887329692 -514.889940678 -514.889940678 Force two-norm initial, final = 0.794572 1.74326e-05 Force max component initial, final = 0.72637 8.16068e-06 Final line search alpha, max atom move = 1 8.16068e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39583 | 0.39583 | 0.39583 | 0.0 | 81.47 Neigh | 0.035267 | 0.035267 | 0.035267 | 0.0 | 7.26 Comm | 0.014708 | 0.014708 | 0.014708 | 0.0 | 3.03 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.08 Other | | 0.0396 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705892 -514.84602 -514.84602 132.21131 -200.47777 -92.026026 689.13773 -514.84602 0 705900 -514.84723 -514.84723 37.945722 -351.473 125.78666 339.52351 -514.84723 0 706000 -514.84755 -514.84755 -1.5668203 -1.1088503 -1.7923531 -1.7992575 -514.84755 0 706100 -514.84755 -514.84755 0.1070843 0.37164663 -0.029007805 -0.021385932 -514.84755 0 706200 -514.84755 -514.84755 0.023352514 0.024184696 -0.032331793 0.078204638 -514.84755 0 706300 -514.84755 -514.84755 -0.045160251 -0.092106548 -0.20397005 0.16059584 -514.84755 0 706400 -514.84755 -514.84755 -0.00017456983 -5.5982283e-05 0.0049826672 -0.0054503944 -514.84755 0 706500 -514.84755 -514.84755 0.00028632034 0.00053087053 -0.00025790418 0.00058599465 -514.84755 0 706600 -514.84755 -514.84755 -3.8636927e-07 8.5476604e-05 9.2678514e-05 -0.00017931423 -514.84755 0 706700 -514.84755 -514.84755 -5.4032144e-09 -2.8851397e-09 -5.0449176e-09 -8.279586e-09 -514.84755 0 706800 -514.84755 -514.84755 4.3500394e-08 1.3683547e-08 3.839172e-08 7.8425916e-08 -514.84755 0 706900 -514.84755 -514.84755 -1.5400753e-09 -6.7442018e-09 5.1106923e-09 -2.9867165e-09 -514.84755 0 707000 -514.84755 -514.84755 2.3428926e-09 5.2574638e-09 7.031684e-10 1.0680455e-09 -514.84755 0 707100 -514.84755 -514.84755 -2.6942949e-10 6.8068586e-10 -5.5242064e-10 -9.3655368e-10 -514.84755 0 707101 -514.84755 -514.84755 9.8913692e-10 -3.4206394e-10 1.5573298e-09 1.7521449e-09 -514.84755 0 Loop time of 1.51544 on 1 procs for 1209 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.84601906 -514.847549276 -514.847549276 Force two-norm initial, final = 0.603309 2.34758e-12 Force max component initial, final = 0.545917 1.3879e-12 Final line search alpha, max atom move = 1 1.3879e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3045 | 1.3045 | 1.3045 | 0.0 | 86.08 Neigh | 0.033424 | 0.033424 | 0.033424 | 0.0 | 2.21 Comm | 0.043363 | 0.043363 | 0.043363 | 0.0 | 2.86 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.02 Modify | 0.0013466 | 0.0013466 | 0.0013466 | 0.0 | 0.09 Other | | 0.1325 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707101 -514.81682 -514.81682 101.2195 -121.82331 -70.212688 495.6945 -514.81682 0 707200 -514.81759 -514.81759 2.4435705 -5.607077 9.6768865 3.2609021 -514.81759 0 707300 -514.8176 -514.8176 1.8851204 1.9269793 1.7477039 1.980678 -514.8176 0 707400 -514.8176 -514.8176 -0.056647423 -0.53061927 -0.52733384 0.88801085 -514.8176 0 707500 -514.8176 -514.8176 -0.14254059 -0.07543509 -0.15138439 -0.20080228 -514.8176 0 707600 -514.8176 -514.8176 -6.4809608e-05 -8.5846466e-05 -5.132874e-05 -5.7253619e-05 -514.8176 0 707624 -514.8176 -514.8176 -3.8315749e-05 -1.6733818e-05 -5.9446745e-05 -3.8766682e-05 -514.8176 0 Loop time of 0.642166 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.816816524 -514.817596899 -514.817596899 Force two-norm initial, final = 0.429488 5.94563e-08 Force max component initial, final = 0.392722 4.71023e-08 Final line search alpha, max atom move = 1 4.71023e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54029 | 0.54029 | 0.54029 | 0.0 | 84.14 Neigh | 0.028588 | 0.028588 | 0.028588 | 0.0 | 4.45 Comm | 0.018993 | 0.018993 | 0.018993 | 0.0 | 2.96 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.08 Other | | 0.05365 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707624 -514.80011 -514.80011 58.119025 -50.777353 -58.422566 283.55699 -514.80011 0 707700 -514.80037 -514.80037 2.2406859 7.772703 -8.5976614 7.5470161 -514.80037 0 707800 -514.80037 -514.80037 -0.8253893 0.027531647 1.6376342 -4.1413337 -514.80037 0 707900 -514.80037 -514.80037 0.23794197 0.45069356 -0.9277854 1.1909177 -514.80037 0 708000 -514.80037 -514.80037 -0.33248972 -0.095368005 -0.36232027 -0.53978089 -514.80037 0 708095 -514.80037 -514.80037 0.00082400613 -0.00053694908 -0.0020372691 0.0050462366 -514.80037 0 Loop time of 0.586639 on 1 procs for 471 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.800109905 -514.800373581 -514.800373581 Force two-norm initial, final = 0.245427 4.88505e-06 Force max component initial, final = 0.224672 3.9982e-06 Final line search alpha, max atom move = 1 3.9982e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50276 | 0.50276 | 0.50276 | 0.0 | 85.70 Neigh | 0.015249 | 0.015249 | 0.015249 | 0.0 | 2.60 Comm | 0.016935 | 0.016935 | 0.016935 | 0.0 | 2.89 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.10 Other | | 0.05105 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708095 -514.79596 -514.79596 13.997746 19.270705 -47.781948 70.504482 -514.79596 0 708100 -514.79598 -514.79598 -4.6277233 -22.172889 -4.616834 12.906553 -514.79598 0 708200 -514.79599 -514.79599 0.15717775 -0.74274431 0.59445479 0.61982277 -514.79599 0 708300 -514.79599 -514.79599 -0.10484628 -0.18677667 -0.12054782 -0.0072143351 -514.79599 0 708400 -514.79599 -514.79599 0.029692616 0.034476535 0.010922804 0.043678509 -514.79599 0 708500 -514.79599 -514.79599 0.017369845 0.01433202 0.015713466 0.022064048 -514.79599 0 708600 -514.79599 -514.79599 -0.00017094896 -0.00026802259 0.00012531088 -0.00037013517 -514.79599 0 708700 -514.79599 -514.79599 4.858866e-06 1.0167713e-05 -1.2597702e-06 5.6686557e-06 -514.79599 0 708800 -514.79599 -514.79599 -1.7792199e-09 -1.2588937e-09 7.1166432e-09 -1.1195409e-08 -514.79599 0 708822 -514.79599 -514.79599 -5.3880386e-09 -2.2152821e-09 2.0031576e-10 -1.4149149e-08 -514.79599 0 Loop time of 0.868482 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.795964368 -514.795990844 -514.795990844 Force two-norm initial, final = 0.0734332 1.19778e-11 Force max component initial, final = 0.055866 1.12114e-11 Final line search alpha, max atom move = 1 1.12114e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76322 | 0.76322 | 0.76322 | 0.0 | 87.88 Neigh | 0.0033069 | 0.0033069 | 0.0033069 | 0.0 | 0.38 Comm | 0.024081 | 0.024081 | 0.024081 | 0.0 | 2.77 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.09 Other | | 0.07687 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708822 -514.80439 -514.80439 -29.375828 88.741551 -37.484562 -139.38447 -514.80439 0 708900 -514.80446 -514.80446 -3.7609139 -7.1646471 -3.1348421 -0.98325253 -514.80446 0 709000 -514.80447 -514.80447 -1.4709577 -1.4163794 -2.0732551 -0.92323866 -514.80447 0 709100 -514.80447 -514.80447 -0.047299101 -0.097395639 -0.13968042 0.095178756 -514.80447 0 709200 -514.80447 -514.80447 0.24899799 0.36566523 0.2606315 0.12069724 -514.80447 0 709300 -514.80447 -514.80447 -0.00043428013 -0.00042393549 -0.00036873631 -0.00051016858 -514.80447 0 709400 -514.80447 -514.80447 -1.6045505e-06 -1.2708014e-06 7.1644109e-07 -4.2592912e-06 -514.80447 0 709500 -514.80447 -514.80447 3.2737437e-09 -7.3483938e-08 5.0635777e-08 3.2669392e-08 -514.80447 0 709600 -514.80447 -514.80447 -4.0032446e-09 5.8931611e-09 -1.0216227e-08 -7.6866682e-09 -514.80447 0 709618 -514.80447 -514.80447 -6.091824e-09 1.9123664e-09 -1.4970571e-08 -5.2172674e-09 -514.80447 0 Loop time of 0.985418 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.804392846 -514.804465179 -514.804465179 Force two-norm initial, final = 0.139979 1.28484e-11 Force max component initial, final = 0.110446 1.18624e-11 Final line search alpha, max atom move = 1 1.18624e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85762 | 0.85762 | 0.85762 | 0.0 | 87.03 Neigh | 0.01146 | 0.01146 | 0.01146 | 0.0 | 1.16 Comm | 0.027939 | 0.027939 | 0.027939 | 0.0 | 2.84 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.09 Other | | 0.08731 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709618 -514.82534 -514.82534 -70.303159 158.21169 -26.777096 -342.34407 -514.82534 0 709700 -514.82573 -514.82573 -6.182422 -6.0328645 -9.9448059 -2.5695955 -514.82573 0 709800 -514.82573 -514.82573 -0.64703611 -2.0253031 1.5412514 -1.4570565 -514.82573 0 709900 -514.82573 -514.82573 0.9416079 1.4561988 0.029103223 1.3395217 -514.82573 0 710000 -514.82573 -514.82573 -0.021255871 -0.17409928 -0.001813292 0.11214496 -514.82573 0 710100 -514.82573 -514.82573 -0.001600609 0.0018237173 0.022789918 -0.029415462 -514.82573 0 710200 -514.82573 -514.82573 -0.00010012388 0.00034135694 -0.0017725676 0.001130839 -514.82573 0 710300 -514.82573 -514.82573 -0.00020296442 0.002442235 -0.0013420508 -0.0017090775 -514.82573 0 710400 -514.82573 -514.82573 5.3479938e-08 1.4898167e-06 1.8158035e-06 -3.1451804e-06 -514.82573 0 710468 -514.82573 -514.82573 -6.4313788e-09 3.1235393e-10 -3.4358056e-09 -1.6170685e-08 -514.82573 0 Loop time of 1.04969 on 1 procs for 850 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.82533783 -514.825730849 -514.825730849 Force two-norm initial, final = 0.313467 1.37033e-11 Force max component initial, final = 0.271261 1.28135e-11 Final line search alpha, max atom move = 1 1.28135e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90645 | 0.90645 | 0.90645 | 0.0 | 86.35 Neigh | 0.021683 | 0.021683 | 0.021683 | 0.0 | 2.07 Comm | 0.029771 | 0.029771 | 0.029771 | 0.0 | 2.84 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.09 Other | | 0.09067 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710468 -514.85864 -514.85864 -107.06884 228.20618 -14.871769 -534.54093 -514.85864 0 710500 -514.85958 -514.85958 5.1447595 18.925041 -10.302784 6.8120221 -514.85958 0 710600 -514.85961 -514.85961 -0.54353344 -0.3021144 -0.4659408 -0.86254513 -514.85961 0 710700 -514.85961 -514.85961 -0.062845512 0.058463505 0.08669356 -0.3336936 -514.85961 0 710800 -514.85961 -514.85961 0.7032435 0.64984972 0.69843086 0.76144992 -514.85961 0 710900 -514.85961 -514.85961 -0.002332541 0.069982524 -0.061147814 -0.015832333 -514.85961 0 711000 -514.85961 -514.85961 -0.0002270877 -0.00064643242 -0.0003388807 0.00030405001 -514.85961 0 711100 -514.85961 -514.85961 -6.7809094e-09 2.7708983e-08 3.3435119e-07 -3.824029e-07 -514.85961 0 711200 -514.85961 -514.85961 -1.2868187e-08 1.2646379e-09 -3.1437255e-08 -8.4319428e-09 -514.85961 0 711254 -514.85961 -514.85961 4.1334916e-09 2.7467258e-09 5.0435219e-09 4.610227e-09 -514.85961 0 Loop time of 0.963367 on 1 procs for 786 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.858643687 -514.859612209 -514.859612209 Force two-norm initial, final = 0.482696 6.67005e-12 Force max component initial, final = 0.423525 3.9958e-12 Final line search alpha, max atom move = 1 3.9958e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8331 | 0.8331 | 0.8331 | 0.0 | 86.48 Neigh | 0.017198 | 0.017198 | 0.017198 | 0.0 | 1.79 Comm | 0.027525 | 0.027525 | 0.027525 | 0.0 | 2.86 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.09 Other | | 0.08452 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711254 -514.90391 -514.90391 -127.14903 315.39813 -0.085115364 -696.7601 -514.90391 0 711300 -514.90555 -514.90555 -16.148109 12.26201 -77.51809 16.811752 -514.90555 0 711400 -514.90564 -514.90564 0.92649291 0.94986407 0.70295032 1.1266643 -514.90564 0 711500 -514.90564 -514.90564 2.73692 1.8021308 3.2709046 3.1377246 -514.90564 0 711600 -514.90564 -514.90564 0.067970505 0.073899549 0.0042793342 0.12573263 -514.90564 0 711700 -514.90564 -514.90564 -0.010386211 -0.017719514 0.014069254 -0.027508374 -514.90564 0 711800 -514.90564 -514.90564 -2.5876915e-06 -7.5564395e-05 3.3332176e-05 3.4469145e-05 -514.90564 0 711900 -514.90564 -514.90564 2.452109e-05 4.3023825e-05 3.5509316e-05 -4.9698717e-06 -514.90564 0 712000 -514.90564 -514.90564 -2.026794e-07 3.2170379e-08 1.7393998e-07 -8.1414856e-07 -514.90564 0 712100 -514.90564 -514.90564 6.9223713e-09 1.3098091e-08 2.0225225e-09 5.6465005e-09 -514.90564 0 712127 -514.90564 -514.90564 -3.3211348e-09 -2.1147444e-09 -4.2120219e-09 -3.636638e-09 -514.90564 0 Loop time of 1.12777 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.903912141 -514.905642413 -514.905642413 Force two-norm initial, final = 0.63578 8.9839e-12 Force max component initial, final = 0.551999 3.33665e-12 Final line search alpha, max atom move = 1 3.33665e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95431 | 0.95431 | 0.95431 | 0.0 | 84.62 Neigh | 0.04175 | 0.04175 | 0.04175 | 0.0 | 3.70 Comm | 0.033131 | 0.033131 | 0.033131 | 0.0 | 2.94 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.09 Other | | 0.09737 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712127 -514.96093 -514.96093 -194.06236 306.57516 13.512811 -902.27506 -514.96093 0 712200 -514.96374 -514.96374 2.8085293 -0.14690411 6.0398049 2.5326873 -514.96374 0 712300 -514.96377 -514.96377 -0.20062616 0.35675579 -0.045537783 -0.91309649 -514.96377 0 712400 -514.96377 -514.96377 0.29576152 0.093574143 0.14014774 0.65356267 -514.96377 0 712500 -514.96377 -514.96377 -0.27648372 -0.38263876 -0.21520971 -0.2316027 -514.96377 0 712600 -514.96377 -514.96377 -0.0064288546 -0.044442971 0.035682304 -0.010525896 -514.96377 0 712700 -514.96377 -514.96377 -0.00046314183 -0.00068419864 -0.00029736966 -0.00040785719 -514.96377 0 712792 -514.96377 -514.96377 -7.8859023e-06 9.3765852e-06 -2.8343915e-06 -3.0199901e-05 -514.96377 0 Loop time of 0.804163 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.960934551 -514.963766135 -514.963766135 Force two-norm initial, final = 0.792838 2.74586e-08 Force max component initial, final = 0.714728 2.39247e-08 Final line search alpha, max atom move = 1 2.39247e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68576 | 0.68576 | 0.68576 | 0.0 | 85.28 Neigh | 0.027699 | 0.027699 | 0.027699 | 0.0 | 3.44 Comm | 0.023052 | 0.023052 | 0.023052 | 0.0 | 2.87 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.09 Other | | 0.06685 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712792 -515.03073 -515.03073 -315.61334 225.10849 22.848581 -1194.7971 -515.03073 0 712800 -515.03398 -515.03398 -63.417379 -117.47074 16.268441 -89.049842 -515.03398 0 712900 -515.03538 -515.03538 3.378184 4.1040995 2.2977932 3.7326593 -515.03538 0 713000 -515.03539 -515.03539 0.24969363 0.80446875 2.3526983 -2.4080861 -515.03539 0 713100 -515.03539 -515.03539 1.8510611 3.4731839 3.741394 -1.6613945 -515.03539 0 713200 -515.03539 -515.03539 0.020961415 0.044172799 -0.0022230608 0.020934507 -515.03539 0 713300 -515.03539 -515.03539 0.0017935905 -0.0026796505 0.0048925429 0.0031678792 -515.03539 0 713400 -515.03539 -515.03539 -0.0011987366 0.00050364349 -0.0027670652 -0.0013327882 -515.03539 0 713500 -515.03539 -515.03539 -1.5189246e-06 2.3351074e-05 1.2593412e-05 -4.0501259e-05 -515.03539 0 713566 -515.03539 -515.03539 -2.7933127e-08 -3.4820869e-08 -3.7694591e-08 -1.1283921e-08 -515.03539 0 Loop time of 0.987234 on 1 procs for 774 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.030727684 -515.035390661 -515.035390661 Force two-norm initial, final = 1.00653 4.31716e-11 Force max component initial, final = 0.946282 2.98456e-11 Final line search alpha, max atom move = 1 2.98456e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84345 | 0.84345 | 0.84345 | 0.0 | 85.44 Neigh | 0.030105 | 0.030105 | 0.030105 | 0.0 | 3.05 Comm | 0.028117 | 0.028117 | 0.028117 | 0.0 | 2.85 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.10 Other | | 0.08442 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713566 -515.1168 -515.1168 -443.95628 96.947788 47.286726 -1476.1034 -515.1168 0 713600 -515.12318 -515.12318 -23.668248 -27.505467 -25.893552 -17.605723 -515.12318 0 713700 -515.12368 -515.12368 -10.45163 13.110085 -22.060256 -22.404718 -515.12368 0 713800 -515.12369 -515.12369 -0.43974875 -0.68790821 -0.49523443 -0.1361036 -515.12369 0 713900 -515.12369 -515.12369 -0.073694121 0.0069238199 -0.21403923 -0.013966951 -515.12369 0 714000 -515.12369 -515.12369 -0.00068107915 -0.0013727338 -0.0081843575 0.0075138539 -515.12369 0 714100 -515.12369 -515.12369 -9.030109e-07 -6.9918537e-06 -9.4281057e-06 1.3710927e-05 -515.12369 0 714200 -515.12369 -515.12369 2.1000659e-08 5.9663058e-07 -4.1272765e-07 -1.2090095e-07 -515.12369 0 714300 -515.12369 -515.12369 1.2910825e-08 1.3694373e-08 4.6406975e-09 2.0397403e-08 -515.12369 0 714389 -515.12369 -515.12369 1.5532637e-09 4.821515e-09 -8.9886641e-10 7.3714244e-10 -515.12369 0 Loop time of 1.09569 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.116801264 -515.123691049 -515.123691049 Force two-norm initial, final = 1.22043 4.65467e-12 Force max component initial, final = 1.16873 3.81565e-12 Final line search alpha, max atom move = 1 3.81565e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91054 | 0.91054 | 0.91054 | 0.0 | 83.10 Neigh | 0.060819 | 0.060819 | 0.060819 | 0.0 | 5.55 Comm | 0.0322 | 0.0322 | 0.0322 | 0.0 | 2.94 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.09 Other | | 0.091 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714389 -515.22272 -515.22272 -568.38481 -49.626714 -7.9114005 -1647.6163 -515.22272 0 714400 -515.22962 -515.22962 -63.41244 -81.885606 -92.497835 -15.853879 -515.22962 0 714500 -515.23129 -515.23129 -91.143898 -67.939004 -103.22809 -102.2646 -515.23129 0 714600 -515.23137 -515.23137 10.022501 5.8972736 11.145069 13.02516 -515.23137 0 714700 -515.23137 -515.23137 0.9584415 1.8195936 -0.21242614 1.268157 -515.23137 0 714800 -515.23137 -515.23137 3.7766486e-05 0.13743073 -0.038101916 -0.099215519 -515.23137 0 714900 -515.23137 -515.23137 -0.00037525761 -0.0003155179 0.0065013636 -0.0073116185 -515.23137 0 715000 -515.23137 -515.23137 -4.6968101e-06 -1.4606701e-05 7.7088161e-06 -7.1925452e-06 -515.23137 0 715037 -515.23137 -515.23137 1.2456411e-06 3.6439209e-06 3.7405819e-06 -3.6475794e-06 -515.23137 0 Loop time of 0.821147 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.222716924 -515.231366593 -515.231366593 Force two-norm initial, final = 1.36033 6.37582e-09 Force max component initial, final = 1.30397 2.95883e-09 Final line search alpha, max atom move = 1 2.95883e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66716 | 0.66716 | 0.66716 | 0.0 | 81.25 Neigh | 0.064449 | 0.064449 | 0.064449 | 0.0 | 7.85 Comm | 0.024713 | 0.024713 | 0.024713 | 0.0 | 3.01 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.08 Other | | 0.06399 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715037 -515.34703 -515.34703 -525.0973 46.21997 24.760891 -1646.2728 -515.34703 0 715100 -515.35597 -515.35597 -13.161441 -36.938188 4.1183494 -6.6644842 -515.35597 0 715200 -515.35616 -515.35616 -0.80964848 -0.60154414 -0.40790333 -1.419498 -515.35616 0 715300 -515.35616 -515.35616 -0.22673318 -0.11971646 -0.26104645 -0.29943663 -515.35616 0 715400 -515.35616 -515.35616 -0.046306685 -0.35053203 0.0056240903 0.20598789 -515.35616 0 715500 -515.35616 -515.35616 -0.023146879 -0.039526 0.0074965977 -0.037411236 -515.35616 0 715600 -515.35616 -515.35616 -0.015980212 -0.0046679725 -0.079474188 0.036201525 -515.35616 0 715700 -515.35616 -515.35616 -0.0017640309 -0.0015944242 -0.0027334435 -0.00096422506 -515.35616 0 715800 -515.35616 -515.35616 -1.9072977e-05 8.7656096e-05 -1.1705136e-05 -0.00013316989 -515.35616 0 715900 -515.35616 -515.35616 -5.3332551e-10 -5.6480745e-09 -2.7805253e-09 6.8286233e-09 -515.35616 0 715943 -515.35616 -515.35616 1.7993601e-08 1.4561208e-08 2.0190883e-08 1.9228712e-08 -515.35616 0 Loop time of 1.05792 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.347032847 -515.356164148 -515.356164148 Force two-norm initial, final = 1.36459 2.5615e-11 Force max component initial, final = 1.30224 1.59638e-11 Final line search alpha, max atom move = 1 1.59638e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90605 | 0.90605 | 0.90605 | 0.0 | 85.64 Neigh | 0.035513 | 0.035513 | 0.035513 | 0.0 | 3.36 Comm | 0.029906 | 0.029906 | 0.029906 | 0.0 | 2.83 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.09 Other | | 0.08536 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25062 ave 25062 max 25062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25062 Ave neighs/atom = 216.052 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715943 -515.48195 -515.48195 -425.38727 193.6394 94.407001 -1564.2082 -515.48195 0 716000 -515.49039 -515.49039 6.5917551 24.548893 3.7619895 -8.5356177 -515.49039 0 716100 -515.4907 -515.4907 -2.6087343 -4.2313992 9.6365668 -13.231371 -515.4907 0 716200 -515.4907 -515.4907 0.032593583 0.84075113 -0.38439983 -0.35857055 -515.4907 0 716300 -515.4907 -515.4907 -0.0031619165 -0.015692044 -0.021661772 0.027868066 -515.4907 0 716400 -515.4907 -515.4907 0.0025066215 0.0013762004 0.0023974414 0.0037462226 -515.4907 0 716500 -515.4907 -515.4907 1.3000397e-06 6.9686246e-06 -4.1987443e-06 1.1302388e-06 -515.4907 0 716600 -515.4907 -515.4907 2.997713e-08 2.7170538e-08 3.8671877e-08 2.4088975e-08 -515.4907 0 716665 -515.4907 -515.4907 -1.6670206e-08 -1.4936154e-08 -2.0672511e-08 -1.4401952e-08 -515.4907 0 Loop time of 0.870861 on 1 procs for 722 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.481951067 -515.490702222 -515.490702222 Force two-norm initial, final = 1.31236 2.46544e-11 Force max component initial, final = 1.23675 1.63383e-11 Final line search alpha, max atom move = 1 1.63383e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73868 | 0.73868 | 0.73868 | 0.0 | 84.82 Neigh | 0.036605 | 0.036605 | 0.036605 | 0.0 | 4.20 Comm | 0.024901 | 0.024901 | 0.024901 | 0.0 | 2.86 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.08 Other | | 0.06979 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716665 -515.61821 -515.61821 -304.15993 307.70563 175.77674 -1395.9622 -515.61821 0 716700 -515.62519 -515.62519 7.4996353 -75.638657 17.081399 81.056164 -515.62519 0 716800 -515.62572 -515.62572 0.8602094 2.8853254 3.4218187 -3.7265159 -515.62572 0 716900 -515.62572 -515.62572 -1.2529578 -1.5813348 -1.3294131 -0.84812556 -515.62572 0 717000 -515.62572 -515.62572 -0.12774389 0.1510613 -0.15014374 -0.38414922 -515.62572 0 717100 -515.62572 -515.62572 0.000642118 -0.00069055533 0.00049238394 0.0021245254 -515.62572 0 717200 -515.62572 -515.62572 1.4865611e-05 2.0875802e-05 8.7507749e-06 1.4970257e-05 -515.62572 0 717300 -515.62572 -515.62572 5.2414794e-07 4.7721369e-07 5.7489772e-07 5.2033241e-07 -515.62572 0 717400 -515.62572 -515.62572 -6.539603e-08 9.6711221e-09 -8.9473308e-08 -1.163859e-07 -515.62572 0 717448 -515.62572 -515.62572 -2.5762253e-08 -1.7307104e-08 -1.4465937e-08 -4.5513717e-08 -515.62572 0 Loop time of 0.950183 on 1 procs for 783 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.618210161 -515.625724816 -515.625724816 Force two-norm initial, final = 1.20027 4.03306e-11 Force max component initial, final = 1.10331 3.59801e-11 Final line search alpha, max atom move = 1 3.59801e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7932 | 0.7932 | 0.7932 | 0.0 | 83.48 Neigh | 0.053084 | 0.053084 | 0.053084 | 0.0 | 5.59 Comm | 0.027698 | 0.027698 | 0.027698 | 0.0 | 2.91 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.09 Other | | 0.07522 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717448 -515.74518 -515.74518 -227.9835 275.63154 256.91249 -1216.4945 -515.74518 0 717500 -515.75066 -515.75066 -2.8104495 24.896135 -28.004386 -5.3230975 -515.75066 0 717600 -515.7509 -515.7509 -3.1424474 -6.0131145 -2.7035022 -0.7107256 -515.7509 0 717700 -515.75091 -515.75091 2.395067 0.49595665 4.0673505 2.6218938 -515.75091 0 717800 -515.75091 -515.75091 -0.18931782 -0.1877792 0.33501699 -0.71519123 -515.75091 0 717900 -515.75091 -515.75091 -0.048696078 0.46133396 -0.079259112 -0.52816308 -515.75091 0 718000 -515.75091 -515.75091 0.14085617 0.035427987 0.51187741 -0.1247369 -515.75091 0 718100 -515.75091 -515.75091 -0.12156543 0.022120147 -0.15138772 -0.23542872 -515.75091 0 718200 -515.75091 -515.75091 0.0070198068 -0.004942149 0.0046264582 0.021375111 -515.75091 0 718300 -515.75091 -515.75091 0.00030058165 0.00035661027 0.00024065964 0.00030447503 -515.75091 0 718400 -515.75091 -515.75091 -1.8177772e-08 4.8567517e-09 7.033746e-09 -6.6423813e-08 -515.75091 0 718416 -515.75091 -515.75091 -3.8719228e-08 -5.7995237e-08 -2.1132877e-08 -3.7029569e-08 -515.75091 0 Loop time of 1.21041 on 1 procs for 968 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.745180133 -515.750906402 -515.750906402 Force two-norm initial, final = 1.06084 5.76019e-11 Force max component initial, final = 0.961187 4.58064e-11 Final line search alpha, max atom move = 1 4.58064e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0291 | 1.0291 | 1.0291 | 0.0 | 85.02 Neigh | 0.044746 | 0.044746 | 0.044746 | 0.0 | 3.70 Comm | 0.03448 | 0.03448 | 0.03448 | 0.0 | 2.85 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.08 Other | | 0.1008 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718416 -515.85121 -515.85121 -189.60873 71.355968 331.89085 -972.073 -515.85121 0 718500 -515.85481 -515.85481 -11.832523 -23.787268 -8.0757723 -3.6345285 -515.85481 0 718600 -515.85483 -515.85483 -0.59591864 0.43140248 -2.3736136 0.15445517 -515.85483 0 718700 -515.85483 -515.85483 3.2405387 5.4585364 0.0083331605 4.2547464 -515.85483 0 718800 -515.85483 -515.85483 0.044685301 0.10898716 -0.16751085 0.1925796 -515.85483 0 718900 -515.85483 -515.85483 0.00062772616 -0.0007950775 0.01825577 -0.015577514 -515.85483 0 719000 -515.85483 -515.85483 -0.00031503491 -0.00046383905 -0.00034211947 -0.00013914622 -515.85483 0 719100 -515.85483 -515.85483 7.3298784e-06 6.9162244e-06 3.5444123e-06 1.1528999e-05 -515.85483 0 719200 -515.85483 -515.85483 -8.293568e-08 7.1352697e-08 1.8249137e-07 -5.0265111e-07 -515.85483 0 719281 -515.85483 -515.85483 5.5643706e-10 4.2878302e-09 -2.8105731e-09 1.9205406e-10 -515.85483 0 Loop time of 1.07238 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851210153 -515.854834745 -515.854834745 Force two-norm initial, final = 0.857251 6.6283e-12 Force max component initial, final = 0.76791 3.3865e-12 Final line search alpha, max atom move = 1 3.3865e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.907 | 0.907 | 0.907 | 0.0 | 84.58 Neigh | 0.046638 | 0.046638 | 0.046638 | 0.0 | 4.35 Comm | 0.030546 | 0.030546 | 0.030546 | 0.0 | 2.85 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.08 Other | | 0.08715 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719281 -515.9255 -515.9255 -166.67536 -147.0904 359.46734 -712.40303 -515.9255 0 719300 -515.92715 -515.92715 -38.631047 -11.34315 29.100082 -133.65007 -515.92715 0 719400 -515.92733 -515.92733 0.10274421 5.3735903 -8.4486603 3.3833027 -515.92733 0 719500 -515.92733 -515.92733 -0.58570837 0.12531983 -0.86362857 -1.0188164 -515.92733 0 719600 -515.92733 -515.92733 0.13929534 0.21366816 0.1403002 0.06391768 -515.92733 0 719700 -515.92733 -515.92733 0.024369298 -0.00074807571 0.23545955 -0.16160358 -515.92733 0 719800 -515.92733 -515.92733 -1.4413227e-05 0.00029142972 -5.5064883e-05 -0.00027960452 -515.92733 0 719900 -515.92733 -515.92733 -5.8904915e-08 -3.3895826e-07 5.116073e-07 -3.4936378e-07 -515.92733 0 720000 -515.92733 -515.92733 3.560326e-09 3.3756046e-09 -5.6081941e-10 7.8661927e-09 -515.92733 0 720100 -515.92733 -515.92733 -2.8179724e-09 -1.10987e-09 -2.2324709e-09 -5.1115762e-09 -515.92733 0 720103 -515.92733 -515.92733 -3.038646e-09 -3.6322131e-09 -3.9398726e-09 -1.5438524e-09 -515.92733 0 Loop time of 0.934496 on 1 procs for 822 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.925502464 -515.927328617 -515.927328617 Force two-norm initial, final = 0.667745 4.64271e-12 Force max component initial, final = 0.562701 3.11103e-12 Final line search alpha, max atom move = 1 3.11103e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8043 | 0.8043 | 0.8043 | 0.0 | 86.07 Neigh | 0.028151 | 0.028151 | 0.028151 | 0.0 | 3.01 Comm | 0.026247 | 0.026247 | 0.026247 | 0.0 | 2.81 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.09 Other | | 0.07476 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720103 -515.96363 -515.96363 -120.77382 -328.6569 331.15044 -364.81499 -515.96363 0 720200 -515.96412 -515.96412 0.26132469 9.4176735 2.9914642 -11.625164 -515.96412 0 720300 -515.96413 -515.96413 -0.9725598 0.6559585 -2.4451422 -1.1284957 -515.96413 0 720400 -515.96413 -515.96413 -0.020638316 0.79650603 -0.97439194 0.11597096 -515.96413 0 720500 -515.96413 -515.96413 -0.93981208 -0.94459968 -0.56083217 -1.3140044 -515.96413 0 720600 -515.96413 -515.96413 -0.36735956 -0.50333898 -0.33608442 -0.26265527 -515.96413 0 720700 -515.96413 -515.96413 0.14421223 0.23642415 0.21113612 -0.014923576 -515.96413 0 720800 -515.96413 -515.96413 0.013023704 0.034904573 -0.15178995 0.15595649 -515.96413 0 720900 -515.96413 -515.96413 0.00018322404 -0.00045298486 -0.0010031626 0.0020058196 -515.96413 0 720929 -515.96413 -515.96413 0.0003276571 -1.5471539e-05 0.00034802267 0.00065042018 -515.96413 0 Loop time of 0.949897 on 1 procs for 826 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.963628011 -515.964126371 -515.964126371 Force two-norm initial, final = 0.477305 1.34849e-06 Force max component initial, final = 0.288119 5.13705e-07 Final line search alpha, max atom move = 1 5.13705e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82548 | 0.82548 | 0.82548 | 0.0 | 86.90 Neigh | 0.019207 | 0.019207 | 0.019207 | 0.0 | 2.02 Comm | 0.026499 | 0.026499 | 0.026499 | 0.0 | 2.79 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.09 Other | | 0.07773 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720929 -515.96432 -515.96432 -30.283808 -500.56046 399.48251 10.226529 -515.96432 0 721000 -515.96445 -515.96445 -0.25844724 -0.31189514 0.064181267 -0.52762785 -515.96445 0 721100 -515.96445 -515.96445 -0.89661897 -1.2939328 -0.61218282 -0.78374128 -515.96445 0 721200 -515.96445 -515.96445 -0.42492306 -2.6008204 0.37907904 0.94697216 -515.96445 0 721300 -515.96445 -515.96445 0.018932636 -0.028720131 0.0039048074 0.081613231 -515.96445 0 721400 -515.96445 -515.96445 0.015138643 -0.032470277 0.040074624 0.037811582 -515.96445 0 721500 -515.96445 -515.96445 0.00098514184 0.001606006 0.00080606923 0.00054335023 -515.96445 0 721569 -515.96445 -515.96445 -0.00047581592 -0.00043290696 3.2424273e-05 -0.0010269651 -515.96445 0 Loop time of 0.736445 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.964323137 -515.964450947 -515.964450947 Force two-norm initial, final = 0.506688 1.28912e-06 Force max component initial, final = 0.395298 8.10983e-07 Final line search alpha, max atom move = 1 8.10983e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64445 | 0.64445 | 0.64445 | 0.0 | 87.51 Neigh | 0.010625 | 0.010625 | 0.010625 | 0.0 | 1.44 Comm | 0.020205 | 0.020205 | 0.020205 | 0.0 | 2.74 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.08 Other | | 0.06043 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721569 -515.93318 -515.93318 120.88857 -451.83855 454.00427 360.49999 -515.93318 0 721600 -515.93367 -515.93367 1.3382159 -5.7829193 10.319426 -0.52185866 -515.93367 0 721700 -515.93369 -515.93369 1.7160483 -1.3683556 1.8814147 4.6350858 -515.93369 0 721800 -515.93369 -515.93369 0.78123815 0.54989453 -0.021124439 1.8149444 -515.93369 0 721900 -515.93369 -515.93369 0.15783585 -0.44652381 -0.042777507 0.96280887 -515.93369 0 722000 -515.93369 -515.93369 -0.053558464 -0.029656294 0.059080945 -0.19010004 -515.93369 0 722100 -515.93369 -515.93369 -0.041409216 -0.031094153 -0.040525916 -0.05260758 -515.93369 0 722200 -515.93369 -515.93369 -0.0058184203 -0.011144579 -0.003371607 -0.0029390749 -515.93369 0 722300 -515.93369 -515.93369 0.00029281013 -0.0018967231 -0.0010277533 0.0038029068 -515.93369 0 722400 -515.93369 -515.93369 -4.2265509e-07 5.2355623e-07 -1.3598282e-06 -4.3169327e-07 -515.93369 0 722500 -515.93369 -515.93369 -6.3656842e-09 -1.3257381e-08 -1.6855881e-09 -4.1540836e-09 -515.93369 0 722600 -515.93369 -515.93369 -2.4987203e-09 -3.821818e-09 -4.0317719e-09 3.5742897e-10 -515.93369 0 722613 -515.93369 -515.93369 -8.5534839e-10 -1.0912137e-09 3.7313031e-10 -1.8479618e-09 -515.93369 0 Loop time of 1.234 on 1 procs for 1044 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.933179226 -515.933688599 -515.933688599 Force two-norm initial, final = 0.58787 2.89781e-12 Force max component initial, final = 0.358526 1.45927e-12 Final line search alpha, max atom move = 1 1.45927e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0812 | 1.0812 | 1.0812 | 0.0 | 87.61 Neigh | 0.014122 | 0.014122 | 0.014122 | 0.0 | 1.14 Comm | 0.033857 | 0.033857 | 0.033857 | 0.0 | 2.74 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.09 Other | | 0.1035 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722613 -515.88041 -515.88041 120.14516 -535.59742 364.96632 531.06658 -515.88041 0 722700 -515.88144 -515.88144 -2.4448805 0.77560326 -0.43318383 -7.6770609 -515.88144 0 722800 -515.88144 -515.88144 -0.20022321 1.3766279 -1.7343129 -0.24298465 -515.88144 0 722900 -515.88144 -515.88144 -0.077312228 -0.12304458 -0.096864798 -0.012027311 -515.88144 0 723000 -515.88144 -515.88144 0.075662296 0.078015978 0.071919795 0.077051116 -515.88144 0 723100 -515.88144 -515.88144 -4.4818501e-07 -3.6806086e-07 -2.0644201e-06 1.0879259e-06 -515.88144 0 723200 -515.88144 -515.88144 6.7863533e-09 1.07363e-08 -7.1445131e-09 1.6767273e-08 -515.88144 0 723300 -515.88144 -515.88144 -1.273317e-08 -1.1148082e-08 -2.6695051e-08 -3.5637787e-10 -515.88144 0 723324 -515.88144 -515.88144 -1.6090693e-10 5.3715059e-10 2.4212321e-09 -3.4411035e-09 -515.88144 0 Loop time of 0.836365 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880411117 -515.881441025 -515.881441025 Force two-norm initial, final = 0.676691 3.84586e-12 Force max component initial, final = 0.42299 2.71735e-12 Final line search alpha, max atom move = 1 2.71735e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71982 | 0.71982 | 0.71982 | 0.0 | 86.07 Neigh | 0.024147 | 0.024147 | 0.024147 | 0.0 | 2.89 Comm | 0.023473 | 0.023473 | 0.023473 | 0.0 | 2.81 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.09 Other | | 0.06807 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723324 -515.81753 -515.81753 123.50437 -490.79608 270.58274 590.72645 -515.81753 0 723400 -515.81884 -515.81884 23.376707 23.902792 15.356928 30.8704 -515.81884 0 723500 -515.81885 -515.81885 -2.1606826 -1.189801 -2.7074584 -2.5847883 -515.81885 0 723600 -515.81885 -515.81885 -0.2179843 1.1461113 -1.8025954 0.0025312077 -515.81885 0 723700 -515.81885 -515.81885 -0.0023224999 -0.16083856 0.0076609606 0.1462101 -515.81885 0 723800 -515.81885 -515.81885 0.041826548 -0.00030429587 0.063626329 0.062157612 -515.81885 0 723900 -515.81885 -515.81885 0.0055246963 0.014647759 0.011042283 -0.0091159532 -515.81885 0 724000 -515.81885 -515.81885 -0.00019774428 -0.00019908249 -0.00011206835 -0.00028208202 -515.81885 0 724038 -515.81885 -515.81885 9.6247997e-07 2.1929789e-06 -2.7002628e-07 9.6448732e-07 -515.81885 0 Loop time of 0.871217 on 1 procs for 714 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.81752855 -515.818849725 -515.818849725 Force two-norm initial, final = 0.664521 1.30776e-08 Force max component initial, final = 0.466566 3.44898e-09 Final line search alpha, max atom move = 1 3.44898e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74187 | 0.74187 | 0.74187 | 0.0 | 85.15 Neigh | 0.032391 | 0.032391 | 0.032391 | 0.0 | 3.72 Comm | 0.0249 | 0.0249 | 0.0249 | 0.0 | 2.86 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.08 Other | | 0.07117 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724038 -515.75324 -515.75324 121.20328 -467.48718 223.42993 607.66709 -515.75324 0 724100 -515.75461 -515.75461 -9.8960438 4.6776758 -23.593978 -10.77183 -515.75461 0 724200 -515.75464 -515.75464 3.1435319 1.9751478 3.7356967 3.7197514 -515.75464 0 724300 -515.75464 -515.75464 1.6022493 3.412049 0.031891448 1.3628074 -515.75464 0 724400 -515.75464 -515.75464 0.30508176 0.14681434 0.22643957 0.54199138 -515.75464 0 724500 -515.75464 -515.75464 -0.088372224 0.075100582 -0.10569438 -0.23452287 -515.75464 0 724600 -515.75464 -515.75464 0.024488001 0.086983263 0.0022748958 -0.015794157 -515.75464 0 724700 -515.75464 -515.75464 0.018169296 0.061129185 0.0052478084 -0.011869107 -515.75464 0 724800 -515.75464 -515.75464 0.0043138947 0.01301999 -0.0028032617 0.0027249556 -515.75464 0 724900 -515.75464 -515.75464 2.7360373e-06 3.8060568e-06 1.5258918e-06 2.8761633e-06 -515.75464 0 725000 -515.75464 -515.75464 3.3571043e-08 2.5878305e-08 4.424918e-08 3.0585644e-08 -515.75464 0 725100 -515.75464 -515.75464 2.2903181e-09 8.3188353e-09 2.4845286e-09 -3.9324095e-09 -515.75464 0 725133 -515.75464 -515.75464 1.0778978e-09 -4.8869119e-09 -1.5621851e-09 9.6827904e-09 -515.75464 0 Loop time of 1.33633 on 1 procs for 1095 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.753244306 -515.754639519 -515.754639519 Force two-norm initial, final = 0.653335 9.06412e-12 Force max component initial, final = 0.479989 7.64748e-12 Final line search alpha, max atom move = 1 7.64748e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1649 | 1.1649 | 1.1649 | 0.0 | 87.17 Neigh | 0.024738 | 0.024738 | 0.024738 | 0.0 | 1.85 Comm | 0.036855 | 0.036855 | 0.036855 | 0.0 | 2.76 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.08 Other | | 0.1085 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725133 -515.69226 -515.69226 105.23363 -454.20787 194.20472 575.70403 -515.69226 0 725200 -515.69338 -515.69338 17.168751 7.0350921 48.347888 -3.8767276 -515.69338 0 725300 -515.6934 -515.6934 -0.23392633 -0.77320689 0.14092269 -0.069494801 -515.6934 0 725400 -515.6934 -515.6934 -0.16014145 -0.021777665 -0.57118498 0.11253831 -515.6934 0 725500 -515.6934 -515.6934 0.00067602357 -0.00051588245 0.0055609276 -0.0030169745 -515.6934 0 725600 -515.6934 -515.6934 -0.0011626148 -0.00075099205 -0.0014932278 -0.0012436245 -515.6934 0 725700 -515.6934 -515.6934 -6.287006e-07 -7.1102993e-07 -6.9834212e-07 -4.7672975e-07 -515.6934 0 725776 -515.6934 -515.6934 4.7919737e-09 -4.5764989e-09 1.6430336e-09 1.7309386e-08 -515.6934 0 Loop time of 0.786895 on 1 procs for 643 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.692255245 -515.693403117 -515.693403117 Force two-norm initial, final = 0.61868 2.19609e-11 Force max component initial, final = 0.45479 1.36723e-11 Final line search alpha, max atom move = 1 1.36723e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67049 | 0.67049 | 0.67049 | 0.0 | 85.21 Neigh | 0.015373 | 0.015373 | 0.015373 | 0.0 | 1.95 Comm | 0.037684 | 0.037684 | 0.037684 | 0.0 | 4.79 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.08 Other | | 0.0626 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725776 -515.63886 -515.63886 109.21321 -344.32951 147.70989 524.25926 -515.63886 0 725800 -515.63962 -515.63962 16.095495 -14.004137 52.135303 10.15532 -515.63962 0 725900 -515.63969 -515.63969 -0.66433188 0.36277807 1.3693155 -3.7250892 -515.63969 0 726000 -515.63969 -515.63969 -0.5977296 -0.33601373 -0.35732096 -1.0998541 -515.63969 0 726100 -515.63969 -515.63969 0.0069624198 -0.00085996833 0.012070298 0.00967693 -515.63969 0 726200 -515.63969 -515.63969 1.3206213e-06 1.1661531e-06 1.4702091e-06 1.3255018e-06 -515.63969 0 726213 -515.63969 -515.63969 -8.943642e-09 4.504554e-08 1.4581406e-08 -8.6457872e-08 -515.63969 0 Loop time of 0.525581 on 1 procs for 437 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.638857021 -515.639686022 -515.639686022 Force two-norm initial, final = 0.524539 3.54188e-10 Force max component initial, final = 0.414185 6.96029e-11 Final line search alpha, max atom move = 1 6.96029e-11 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45113 | 0.45113 | 0.45113 | 0.0 | 85.83 Neigh | 0.015347 | 0.015347 | 0.015347 | 0.0 | 2.92 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 2.85 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.09 Other | | 0.04356 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726213 -515.5974 -515.5974 88.592481 -224.92757 69.257058 421.44795 -515.5974 0 726300 -515.59784 -515.59784 3.5545113 5.3947289 3.1719613 2.0968436 -515.59784 0 726400 -515.59784 -515.59784 -1.1790286 -0.1033196 -0.61891566 -2.8148506 -515.59784 0 726500 -515.59784 -515.59784 0.022198247 0.031715829 0.026395249 0.008483662 -515.59784 0 726600 -515.59784 -515.59784 3.2311095e-06 0.00024179366 0.00092824764 -0.001160348 -515.59784 0 726617 -515.59784 -515.59784 -6.379424e-05 -6.3655822e-05 -6.4167084e-05 -6.3559814e-05 -515.59784 0 Loop time of 0.487869 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.597400543 -515.597836696 -515.597836696 Force two-norm initial, final = 0.391322 1.33679e-07 Force max component initial, final = 0.33299 5.07019e-08 Final line search alpha, max atom move = 1 5.07019e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41598 | 0.41598 | 0.41598 | 0.0 | 85.26 Neigh | 0.01754 | 0.01754 | 0.01754 | 0.0 | 3.60 Comm | 0.013904 | 0.013904 | 0.013904 | 0.0 | 2.85 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.08 Other | | 0.03999 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726617 -515.56965 -515.56965 112.93598 -49.766009 53.580507 334.99346 -515.56965 0 726700 -515.56983 -515.56983 -1.5822596 0.53586733 -7.0907109 1.8080646 -515.56983 0 726800 -515.56984 -515.56984 -0.34814807 -0.30463371 -0.41237399 -0.32743651 -515.56984 0 726900 -515.56984 -515.56984 0.19666106 0.24809115 0.12841352 0.21347849 -515.56984 0 727000 -515.56984 -515.56984 -0.10304007 -0.10594405 -0.087610207 -0.11556596 -515.56984 0 727100 -515.56984 -515.56984 0.0050411566 0.0036739333 0.0042223156 0.007227221 -515.56984 0 727200 -515.56984 -515.56984 -6.0343934e-05 -7.4742436e-05 -5.3102363e-05 -5.3187002e-05 -515.56984 0 727300 -515.56984 -515.56984 2.5314283e-06 4.0687505e-06 1.3278938e-06 2.1976405e-06 -515.56984 0 727400 -515.56984 -515.56984 7.1049225e-09 1.405525e-08 2.8889664e-09 4.3705511e-09 -515.56984 0 727500 -515.56984 -515.56984 4.598679e-10 -5.7067723e-09 1.1271206e-08 -4.1848304e-09 -515.56984 0 727509 -515.56984 -515.56984 4.8357245e-09 -2.324592e-09 9.1366768e-09 7.6950888e-09 -515.56984 0 Loop time of 0.998842 on 1 procs for 892 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.569649642 -515.569837276 -515.569837276 Force two-norm initial, final = 0.275332 1.19568e-11 Force max component initial, final = 0.2647 7.22008e-12 Final line search alpha, max atom move = 1 7.22008e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87319 | 0.87319 | 0.87319 | 0.0 | 87.42 Neigh | 0.01571 | 0.01571 | 0.01571 | 0.0 | 1.57 Comm | 0.027236 | 0.027236 | 0.027236 | 0.0 | 2.73 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.09 Other | | 0.08164 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727509 -515.55647 -515.55647 89.348797 108.03468 -0.9104582 160.92217 -515.55647 0 727600 -515.55651 -515.55651 -0.035063769 -0.097581718 -0.013377199 0.005767609 -515.55651 0 727700 -515.55651 -515.55651 0.15599862 -0.30191576 0.18875558 0.58115603 -515.55651 0 727800 -515.55651 -515.55651 0.17253624 0.071242827 0.3899032 0.056462687 -515.55651 0 727900 -515.55651 -515.55651 -9.437463e-06 0.020109554 -0.0040070412 -0.016130826 -515.55651 0 728000 -515.55651 -515.55651 0.010224305 0.0072850181 0.015406945 0.0079809532 -515.55651 0 728100 -515.55651 -515.55651 -4.1603953e-05 -6.0390575e-05 -5.2507526e-05 -1.1913757e-05 -515.55651 0 728200 -515.55651 -515.55651 1.6829295e-06 3.1683785e-05 4.9545226e-05 -7.6180223e-05 -515.55651 0 728218 -515.55651 -515.55651 -2.9599627e-07 -2.8615002e-07 -4.3747073e-07 -1.6436806e-07 -515.55651 0 Loop time of 0.806168 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.556472395 -515.556510157 -515.556510157 Force two-norm initial, final = 0.154166 3.67771e-09 Force max component initial, final = 0.127165 8.46368e-10 Final line search alpha, max atom move = 1 8.46368e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71014 | 0.71014 | 0.71014 | 0.0 | 88.09 Neigh | 0.0051935 | 0.0051935 | 0.0051935 | 0.0 | 0.64 Comm | 0.022159 | 0.022159 | 0.022159 | 0.0 | 2.75 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.09 Other | | 0.06778 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728218 -515.55802 -515.55802 25.690518 223.1329 -75.527791 -70.533552 -515.55802 0 728300 -515.55815 -515.55815 10.796938 19.753068 5.5438879 7.0938579 -515.55815 0 728400 -515.55816 -515.55816 1.1450549 4.3424469 -5.2567241 4.3494419 -515.55816 0 728500 -515.55816 -515.55816 0.43663384 -0.51545671 0.18228086 1.6430774 -515.55816 0 728600 -515.55816 -515.55816 0.41323542 0.64799215 0.56331659 0.028397522 -515.55816 0 728700 -515.55816 -515.55816 -0.0011135118 -0.0014094808 -0.0010795452 -0.00085150932 -515.55816 0 728733 -515.55816 -515.55816 1.1203529e-05 3.7125403e-06 1.4613282e-05 1.5284766e-05 -515.55816 0 Loop time of 0.604518 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.558020664 -515.558156692 -515.558156692 Force two-norm initial, final = 0.20015 2.0806e-08 Force max component initial, final = 0.176335 1.20796e-08 Final line search alpha, max atom move = 1 1.20796e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51375 | 0.51375 | 0.51375 | 0.0 | 84.99 Neigh | 0.023031 | 0.023031 | 0.023031 | 0.0 | 3.81 Comm | 0.017262 | 0.017262 | 0.017262 | 0.0 | 2.86 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.08 Other | | 0.04987 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728733 -515.57541 -515.57541 -38.842605 288.24344 -114.04733 -290.72392 -515.57541 0 728800 -515.57585 -515.57585 -0.29279572 -46.67248 6.9354326 38.85866 -515.57585 0 728900 -515.57586 -515.57586 0.59424526 1.2913759 0.52420311 -0.032843224 -515.57586 0 729000 -515.57586 -515.57586 2.0461033 2.1416721 0.91267152 3.0839661 -515.57586 0 729100 -515.57586 -515.57586 -0.0043946354 -0.0026731662 -0.0032718479 -0.007238892 -515.57586 0 729200 -515.57586 -515.57586 -1.0985181e-05 -4.8876923e-05 1.8047281e-05 -2.1259013e-06 -515.57586 0 729300 -515.57586 -515.57586 -2.7286584e-08 1.0313521e-07 2.6239935e-08 -2.1123489e-07 -515.57586 0 729400 -515.57586 -515.57586 -4.6504947e-09 -1.2485657e-09 -7.4101689e-09 -5.2927494e-09 -515.57586 0 729405 -515.57586 -515.57586 2.8789309e-09 2.2017969e-09 3.6533199e-09 2.781676e-09 -515.57586 0 Loop time of 0.799571 on 1 procs for 672 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.575413194 -515.575864488 -515.575864488 Force two-norm initial, final = 0.347888 4.78632e-12 Force max component initial, final = 0.229748 2.88701e-12 Final line search alpha, max atom move = 1 2.88701e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68044 | 0.68044 | 0.68044 | 0.0 | 85.10 Neigh | 0.029328 | 0.029328 | 0.029328 | 0.0 | 3.67 Comm | 0.023081 | 0.023081 | 0.023081 | 0.0 | 2.89 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.09 Other | | 0.06585 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729405 -515.60785 -515.60785 -142.07241 293.00915 -192.69343 -526.53297 -515.60785 0 729500 -515.60886 -515.60886 19.131687 8.2940011 9.5092962 39.591763 -515.60886 0 729600 -515.60886 -515.60886 -0.806336 -1.4201554 -1.2080433 0.20919072 -515.60886 0 729700 -515.60886 -515.60886 -0.047609322 -0.036200603 -0.033934131 -0.072693234 -515.60886 0 729800 -515.60886 -515.60886 5.2547553e-05 0.0016259523 -0.0018925819 0.00042427225 -515.60886 0 729900 -515.60886 -515.60886 -9.1002009e-10 -8.4155225e-08 3.3303212e-08 4.8121954e-08 -515.60886 0 730000 -515.60886 -515.60886 -1.1910214e-07 -1.9678705e-07 -5.9095868e-08 -1.0142351e-07 -515.60886 0 730082 -515.60886 -515.60886 1.6395546e-09 1.0235609e-08 -8.2506037e-09 2.9336581e-09 -515.60886 0 Loop time of 0.791453 on 1 procs for 677 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.607845511 -515.608860256 -515.608860256 Force two-norm initial, final = 0.516809 1.07856e-11 Force max component initial, final = 0.416071 8.08606e-12 Final line search alpha, max atom move = 1 8.08606e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68468 | 0.68468 | 0.68468 | 0.0 | 86.51 Neigh | 0.017763 | 0.017763 | 0.017763 | 0.0 | 2.24 Comm | 0.022161 | 0.022161 | 0.022161 | 0.0 | 2.80 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.09 Other | | 0.06601 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730082 -515.65154 -515.65154 -81.800738 475.13178 -212.3569 -508.17709 -515.65154 0 730100 -515.65262 -515.65262 -31.608494 -79.378739 -27.573288 12.126544 -515.65262 0 730200 -515.65276 -515.65276 21.995433 1.4819748 15.805029 48.699295 -515.65276 0 730300 -515.65277 -515.65277 -0.66746038 -0.42650278 1.6842315 -3.2601098 -515.65277 0 730400 -515.65277 -515.65277 -1.1198248 -2.1320061 -2.6057591 1.3782908 -515.65277 0 730500 -515.65277 -515.65277 -0.18255536 -0.34176891 -0.15128572 -0.05461145 -515.65277 0 730600 -515.65277 -515.65277 0.007318707 0.082353566 -0.023378887 -0.037018558 -515.65277 0 730700 -515.65277 -515.65277 -0.052502247 0.040077254 -0.083133798 -0.1144502 -515.65277 0 730800 -515.65277 -515.65277 -0.0043043809 0.0015721845 -0.024080367 0.0095950394 -515.65277 0 730841 -515.65277 -515.65277 0.021857047 0.011286156 0.10435764 -0.050072656 -515.65277 0 Loop time of 0.935708 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.651543953 -515.652769172 -515.652769172 Force two-norm initial, final = 0.593717 0.000101026 Force max component initial, final = 0.401506 8.24489e-05 Final line search alpha, max atom move = 1 8.24489e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77787 | 0.77787 | 0.77787 | 0.0 | 83.13 Neigh | 0.054692 | 0.054692 | 0.054692 | 0.0 | 5.85 Comm | 0.027368 | 0.027368 | 0.027368 | 0.0 | 2.92 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.09 Other | | 0.0748 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730841 -515.70155 -515.70155 -141.46569 439.75526 -249.51928 -614.63304 -515.70155 0 730900 -515.70302 -515.70302 52.258637 111.31502 34.197128 11.263762 -515.70302 0 731000 -515.70307 -515.70307 -0.79071332 -0.97512641 -0.77236757 -0.62464599 -515.70307 0 731100 -515.70307 -515.70307 0.85574306 -0.039570769 1.8924211 0.71437881 -515.70307 0 731200 -515.70307 -515.70307 0.032869845 0.042157132 0.023581801 0.032870602 -515.70307 0 731300 -515.70307 -515.70307 -4.638851e-05 0.00013585383 0.00014359224 -0.0004186116 -515.70307 0 731400 -515.70307 -515.70307 -4.4286182e-08 -8.4913871e-07 -1.5027554e-09 7.1778292e-07 -515.70307 0 731500 -515.70307 -515.70307 -5.2102198e-09 2.5289118e-10 -1.324839e-08 -2.6351609e-09 -515.70307 0 731563 -515.70307 -515.70307 1.5220177e-09 2.0790454e-09 -4.6249912e-10 2.9495069e-09 -515.70307 0 Loop time of 0.817889 on 1 procs for 722 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70154636 -515.703074761 -515.703074761 Force two-norm initial, final = 0.649594 4.5298e-12 Force max component initial, final = 0.485555 2.33036e-12 Final line search alpha, max atom move = 1 2.33036e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69809 | 0.69809 | 0.69809 | 0.0 | 85.35 Neigh | 0.030627 | 0.030627 | 0.030627 | 0.0 | 3.74 Comm | 0.023112 | 0.023112 | 0.023112 | 0.0 | 2.83 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.09 Other | | 0.06514 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731563 -515.75196 -515.75196 -129.80905 500.89935 -285.68176 -604.64475 -515.75196 0 731600 -515.75324 -515.75324 32.751964 33.62726 72.38223 -7.7535996 -515.75324 0 731700 -515.75337 -515.75337 14.980966 20.99192 -10.069004 34.019983 -515.75337 0 731800 -515.75339 -515.75339 0.74777887 0.058034033 1.1157525 1.0695501 -515.75339 0 731900 -515.75339 -515.75339 2.0170097 1.2477309 3.7349625 1.0683357 -515.75339 0 732000 -515.75339 -515.75339 -0.61096359 0.1133718 -0.77384379 -1.1724188 -515.75339 0 732100 -515.75339 -515.75339 -0.002053859 -0.00030699241 -0.0019258058 -0.0039287787 -515.75339 0 732200 -515.75339 -515.75339 -0.00079926069 0.00021254132 -0.00010496761 -0.0025053558 -515.75339 0 732300 -515.75339 -515.75339 -0.0001180723 -0.00016174129 -0.00025479007 6.2314457e-05 -515.75339 0 732400 -515.75339 -515.75339 -2.2325684e-08 -2.5969862e-08 -2.9833572e-08 -1.1173618e-08 -515.75339 0 732436 -515.75339 -515.75339 6.6482439e-09 8.1242907e-09 6.1471292e-09 5.6733119e-09 -515.75339 0 Loop time of 1.07559 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.751962434 -515.753392696 -515.753392696 Force two-norm initial, final = 0.677857 9.5224e-12 Force max component initial, final = 0.477588 6.41448e-12 Final line search alpha, max atom move = 1 6.41448e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89114 | 0.89114 | 0.89114 | 0.0 | 82.85 Neigh | 0.064469 | 0.064469 | 0.064469 | 0.0 | 5.99 Comm | 0.032025 | 0.032025 | 0.032025 | 0.0 | 2.98 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.08 Other | | 0.08686 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732436 -515.79312 -515.79312 -97.366871 494.80447 -335.58857 -451.31651 -515.79312 0 732500 -515.79403 -515.79403 35.648191 34.318896 4.8857859 67.739891 -515.79403 0 732600 -515.79405 -515.79405 4.0402022 5.3935399 0.23577773 6.4912889 -515.79405 0 732700 -515.79405 -515.79405 1.0084705 0.92875128 1.2952995 0.80136061 -515.79405 0 732800 -515.79405 -515.79405 -0.86674811 -0.40549904 -0.90470499 -1.2900403 -515.79405 0 732900 -515.79405 -515.79405 -0.0033840939 -0.19814689 -0.015542181 0.20353679 -515.79405 0 733000 -515.79405 -515.79405 0.0033056535 0.00030432999 0.0048824099 0.0047302207 -515.79405 0 733100 -515.79405 -515.79405 2.5336531e-05 -2.2220228e-05 0.00016308192 -6.4852101e-05 -515.79405 0 733200 -515.79405 -515.79405 -1.1558474e-07 -1.4717011e-07 -6.9997272e-08 -1.2958685e-07 -515.79405 0 733285 -515.79405 -515.79405 4.523901e-09 7.4340847e-09 5.1476403e-09 9.8997814e-10 -515.79405 0 Loop time of 1.59753 on 1 procs for 849 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.793121076 -515.794048084 -515.794048084 Force two-norm initial, final = 0.603941 1.12411e-11 Force max component initial, final = 0.39077 5.86877e-12 Final line search alpha, max atom move = 1 5.86877e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3809 | 1.3809 | 1.3809 | 0.0 | 86.44 Neigh | 0.047357 | 0.047357 | 0.047357 | 0.0 | 2.96 Comm | 0.046176 | 0.046176 | 0.046176 | 0.0 | 2.89 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.06 Other | | 0.1219 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733285 -515.81505 -515.81505 -59.6571 430.03627 -381.80124 -227.20633 -515.81505 0 733300 -515.81532 -515.81532 -13.307981 -14.192409 -43.699403 17.967869 -515.81532 0 733400 -515.81537 -515.81537 -2.7000198 -7.4507861 -0.89700037 0.247727 -515.81537 0 733500 -515.81537 -515.81537 -0.19485685 0.94375268 0.094922229 -1.6232455 -515.81537 0 733600 -515.81537 -515.81537 0.23439849 -0.26738259 0.00045960676 0.97011846 -515.81537 0 733700 -515.81537 -515.81537 -0.00027571531 -0.00030828804 -0.0031060114 0.0025871535 -515.81537 0 733800 -515.81537 -515.81537 -0.001837774 -0.0019553225 -0.0021032095 -0.0014547898 -515.81537 0 733900 -515.81537 -515.81537 3.2991307e-08 1.2862916e-06 -6.6945638e-07 -5.1786129e-07 -515.81537 0 734000 -515.81537 -515.81537 -8.937311e-09 -5.2939869e-08 5.2952971e-08 -2.6825036e-08 -515.81537 0 734020 -515.81537 -515.81537 -1.8296277e-07 7.0267828e-08 -5.9181938e-07 -2.7336775e-08 -515.81537 0 Loop time of 0.956814 on 1 procs for 735 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.815050743 -515.815370705 -515.815370705 Force two-norm initial, final = 0.492703 4.72635e-10 Force max component initial, final = 0.339578 4.67384e-10 Final line search alpha, max atom move = 1 4.67384e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8088 | 0.8088 | 0.8088 | 0.0 | 84.53 Neigh | 0.039346 | 0.039346 | 0.039346 | 0.0 | 4.11 Comm | 0.023312 | 0.023312 | 0.023312 | 0.0 | 2.44 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.08 Other | | 0.08446 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734020 -515.80874 -515.80874 47.667442 388.30365 -345.16534 99.864019 -515.80874 0 734100 -515.80886 -515.80886 -1.7040849 5.0798093 -5.4812483 -4.7108156 -515.80886 0 734200 -515.80886 -515.80886 0.050696302 2.8074121 -4.6064825 1.9511593 -515.80886 0 734300 -515.80886 -515.80886 -0.12555161 0.15281784 -0.41039098 -0.11908171 -515.80886 0 734400 -515.80886 -515.80886 0.071662364 0.14565727 0.095659883 -0.026330065 -515.80886 0 734500 -515.80886 -515.80886 -0.020226737 -0.036310449 -0.043963521 0.019593759 -515.80886 0 734590 -515.80886 -515.80886 0.02104069 0.023630841 0.042015604 -0.0025243749 -515.80886 0 Loop time of 0.68386 on 1 procs for 570 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.80873601 -515.808860661 -515.808860661 Force two-norm initial, final = 0.419362 4.28794e-05 Force max component initial, final = 0.306603 3.31827e-05 Final line search alpha, max atom move = 1 3.31827e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61041 | 0.61041 | 0.61041 | 0.0 | 89.26 Neigh | 0.0037026 | 0.0037026 | 0.0037026 | 0.0 | 0.54 Comm | 0.017094 | 0.017094 | 0.017094 | 0.0 | 2.50 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.09 Other | | 0.05197 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734590 -515.76913 -515.76913 74.662903 129.51763 -349.49867 443.96975 -515.76913 0 734600 -515.76978 -515.76978 -65.413035 -175.69246 19.182542 -39.729183 -515.76978 0 734700 -515.76999 -515.76999 -0.20466038 3.420104 3.7324219 -7.7665071 -515.76999 0 734800 -515.77 -515.77 -0.020038205 -0.48955196 -0.081200885 0.51063823 -515.77 0 734900 -515.77 -515.77 -0.048143717 0.062127694 -0.017163732 -0.18939511 -515.77 0 735000 -515.77 -515.77 -0.00017005825 -0.00094127599 0.00034552149 8.5579743e-05 -515.77 0 735012 -515.77 -515.77 -4.755486e-05 0.00017711962 -0.00015560046 -0.00016418375 -515.77 0 Loop time of 0.48586 on 1 procs for 422 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.769126468 -515.769996452 -515.769996452 Force two-norm initial, final = 0.474761 1.13141e-06 Force max component initial, final = 0.350571 2.37191e-07 Final line search alpha, max atom move = 1 2.37191e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41256 | 0.41256 | 0.41256 | 0.0 | 84.91 Neigh | 0.021243 | 0.021243 | 0.021243 | 0.0 | 4.37 Comm | 0.013618 | 0.013618 | 0.013618 | 0.0 | 2.80 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.08 Other | | 0.03793 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735012 -515.69779 -515.69779 182.78581 58.315501 -377.84561 867.88753 -515.69779 0 735100 -515.70063 -515.70063 -8.9964908 -3.5405073 -10.325485 -13.123481 -515.70063 0 735200 -515.70064 -515.70064 -0.75302978 0.58690466 -0.65157876 -2.1944152 -515.70064 0 735300 -515.70064 -515.70064 0.24160312 1.0387935 0.10094523 -0.41492934 -515.70064 0 735400 -515.70064 -515.70064 0.4773885 0.51599334 0.60831684 0.30785531 -515.70064 0 735500 -515.70064 -515.70064 0.030867194 0.055644744 -0.010784179 0.047741016 -515.70064 0 735600 -515.70064 -515.70064 -9.8654838e-05 0.0010132482 -3.6350026e-05 -0.0012728627 -515.70064 0 735700 -515.70064 -515.70064 -3.0236015e-05 -8.234275e-05 -1.1058722e-05 2.6934272e-06 -515.70064 0 735800 -515.70064 -515.70064 -3.1196015e-08 -7.0983955e-08 -1.8392874e-08 -4.2112156e-09 -515.70064 0 735874 -515.70064 -515.70064 -2.3413408e-09 1.9335676e-09 -5.2651818e-09 -3.692408e-09 -515.70064 0 Loop time of 1.06846 on 1 procs for 862 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.697793493 -515.700636622 -515.700636622 Force two-norm initial, final = 0.783848 7.12055e-12 Force max component initial, final = 0.685379 4.15948e-12 Final line search alpha, max atom move = 1 4.15948e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91838 | 0.91838 | 0.91838 | 0.0 | 85.95 Neigh | 0.03119 | 0.03119 | 0.03119 | 0.0 | 2.92 Comm | 0.029847 | 0.029847 | 0.029847 | 0.0 | 2.79 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.09 Other | | 0.08793 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735874 -515.60165 -515.60165 235.05853 -69.777201 -339.29019 1114.243 -515.60165 0 735900 -515.60622 -515.60622 53.031844 36.723694 43.353162 79.018676 -515.60622 0 736000 -515.60682 -515.60682 1.3544154 -4.0755375 2.1821786 5.9566052 -515.60682 0 736100 -515.60682 -515.60682 -2.0645285 1.3000949 -3.5796101 -3.9140704 -515.60682 0 736200 -515.60682 -515.60682 -0.40091407 0.82805498 -3.6804182 1.649621 -515.60682 0 736300 -515.60682 -515.60682 -0.17062319 -0.14387008 -0.39714363 0.029144137 -515.60682 0 736400 -515.60682 -515.60682 -0.0052369823 -0.0016042634 -1.9653446e-05 -0.01408703 -515.60682 0 736500 -515.60682 -515.60682 0.00051172561 0.00097973127 0.00023704988 0.00031839568 -515.60682 0 736600 -515.60682 -515.60682 5.9178428e-07 4.7848908e-07 5.6103249e-07 7.3583128e-07 -515.60682 0 736700 -515.60682 -515.60682 2.7300532e-09 -5.3279921e-09 1.2252205e-09 1.2292931e-08 -515.60682 0 736800 -515.60682 -515.60682 -2.1556266e-09 2.1727706e-09 -4.7659856e-09 -3.8736649e-09 -515.60682 0 736828 -515.60682 -515.60682 -5.4131753e-11 1.1717362e-10 -3.0363969e-10 2.407081e-11 -515.60682 0 Loop time of 1.15429 on 1 procs for 954 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.601647472 -515.606823728 -515.606823728 Force two-norm initial, final = 0.975827 1.2487e-12 Force max component initial, final = 0.880114 3.95843e-13 Final line search alpha, max atom move = 1 3.95843e-13 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96731 | 0.96731 | 0.96731 | 0.0 | 83.80 Neigh | 0.050955 | 0.050955 | 0.050955 | 0.0 | 4.41 Comm | 0.045015 | 0.045015 | 0.045015 | 0.0 | 3.90 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.08 Other | | 0.08987 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736828 -515.49154 -515.49154 357.94014 -96.136874 -225.87892 1395.8362 -515.49154 0 736900 -515.49913 -515.49913 113.15598 57.494028 114.99773 166.9762 -515.49913 0 737000 -515.4992 -515.4992 -2.1958494 2.1947193 -3.4989088 -5.2833587 -515.4992 0 737100 -515.4992 -515.4992 -5.0973651 -6.9321485 -8.2823335 -0.077613187 -515.4992 0 737200 -515.49921 -515.49921 0.086316422 0.32340165 0.12317127 -0.18762366 -515.49921 0 737300 -515.49921 -515.49921 0.093414655 0.10998023 0.12010397 0.050159766 -515.49921 0 737400 -515.49921 -515.49921 -0.055983847 -0.10007299 -0.018447449 -0.049431102 -515.49921 0 737477 -515.49921 -515.49921 0.0019822541 -0.028921792 -0.049687282 0.084555836 -515.49921 0 Loop time of 1.08723 on 1 procs for 649 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.491536505 -515.499205599 -515.499205599 Force two-norm initial, final = 1.18673 0.000109531 Force max component initial, final = 1.10285 6.67953e-05 Final line search alpha, max atom move = 1 6.67953e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9077 | 0.9077 | 0.9077 | 0.0 | 83.49 Neigh | 0.081157 | 0.081157 | 0.081157 | 0.0 | 7.46 Comm | 0.035623 | 0.035623 | 0.035623 | 0.0 | 3.28 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.06 Other | | 0.06197 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737477 -515.3784 -515.3784 434.25893 -157.16212 -123.62199 1583.5609 -515.3784 0 737500 -515.3866 -515.3866 -107.95843 -310.93613 -209.36928 196.43011 -515.3866 0 737600 -515.38774 -515.38774 -4.6565316 0.58391345 -25.085237 10.531729 -515.38774 0 737700 -515.38776 -515.38776 -3.8045705 -3.0795816 -5.6912415 -2.6428884 -515.38776 0 737800 -515.38776 -515.38776 -1.9254531 0.23471073 -0.84812156 -5.1629486 -515.38776 0 737900 -515.38776 -515.38776 -1.963288 0.16229825 2.033404 -8.0855663 -515.38776 0 738000 -515.38776 -515.38776 -0.07835202 0.034516753 -0.14982819 -0.11974463 -515.38776 0 738078 -515.38776 -515.38776 -0.010415572 0.029040169 -0.038753357 -0.021533528 -515.38776 0 Loop time of 0.720043 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.378398217 -515.387759937 -515.387759937 Force two-norm initial, final = 1.33359 4.47548e-05 Force max component initial, final = 1.25166 3.06444e-05 Final line search alpha, max atom move = 1 3.06444e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59518 | 0.59518 | 0.59518 | 0.0 | 82.66 Neigh | 0.047393 | 0.047393 | 0.047393 | 0.0 | 6.58 Comm | 0.021207 | 0.021207 | 0.021207 | 0.0 | 2.95 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.08 Other | | 0.05553 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738078 -515.26976 -515.26976 437.16395 -209.41532 -69.830234 1590.7374 -515.26976 0 738100 -515.27777 -515.27777 -51.423308 26.329162 -67.915257 -112.68383 -515.27777 0 738200 -515.27858 -515.27858 0.49870023 -5.2528732 9.577993 -2.8290191 -515.27858 0 738300 -515.27858 -515.27858 -0.43226619 -0.13113458 -0.35002422 -0.81563975 -515.27858 0 738400 -515.27858 -515.27858 -0.44987542 -0.84760516 0.32257776 -0.82459885 -515.27858 0 738500 -515.27858 -515.27858 0.0098409883 -0.019688722 0.015610285 0.033601402 -515.27858 0 738583 -515.27858 -515.27858 0.025544392 0.030102795 0.022898763 0.023631617 -515.27858 0 Loop time of 0.66889 on 1 procs for 505 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.269758501 -515.278583675 -515.278583675 Force two-norm initial, final = 1.34349 3.54184e-05 Force max component initial, final = 1.25791 2.38176e-05 Final line search alpha, max atom move = 1 2.38176e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55672 | 0.55672 | 0.55672 | 0.0 | 83.23 Neigh | 0.041549 | 0.041549 | 0.041549 | 0.0 | 6.21 Comm | 0.019103 | 0.019103 | 0.019103 | 0.0 | 2.86 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.08 Other | | 0.05088 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738583 -515.16834 -515.16834 456.05884 -110.39837 -79.955897 1558.5308 -515.16834 0 738600 -515.17597 -515.17597 -121.62628 -26.88488 -211.00446 -126.98951 -515.17597 0 738700 -515.17666 -515.17666 1.6610378 -0.82718716 -3.1769487 8.9872494 -515.17666 0 738800 -515.17666 -515.17666 1.0291926 0.7875543 1.66717 0.63285353 -515.17666 0 738900 -515.17666 -515.17666 0.42546668 1.0966093 0.016589328 0.16320143 -515.17666 0 738996 -515.17666 -515.17666 0.034553611 0.040255076 0.062336271 0.0010694845 -515.17666 0 Loop time of 1.02798 on 1 procs for 413 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.168341892 -515.176663465 -515.176663465 Force two-norm initial, final = 1.30958 7.0821e-05 Force max component initial, final = 1.23291 4.93315e-05 Final line search alpha, max atom move = 1 4.93315e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8644 | 0.8644 | 0.8644 | 0.0 | 84.09 Neigh | 0.038054 | 0.038054 | 0.038054 | 0.0 | 3.70 Comm | 0.031046 | 0.031046 | 0.031046 | 0.0 | 3.02 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.04 Other | | 0.09395 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738996 -515.15949 -515.15949 111.76179 40.856878 -37.028425 331.45692 -515.15949 0 739000 -515.15953 -515.15953 -100.40399 -218.41477 -221.04471 138.24751 -515.15953 0 739100 -515.15976 -515.15976 -0.46164377 -0.27958148 10.692104 -11.797453 -515.15976 0 739200 -515.15976 -515.15976 0.10341775 -0.0099054679 -0.39384627 0.71400498 -515.15976 0 739300 -515.15976 -515.15976 -0.058287806 -0.049889376 -0.05710572 -0.067868323 -515.15976 0 739400 -515.15976 -515.15976 0.0030539516 0.0071519595 0.020888636 -0.018878741 -515.15976 0 739500 -515.15976 -515.15976 -0.000129529 -0.00021900645 -5.5731013e-05 -0.00011384954 -515.15976 0 739600 -515.15976 -515.15976 4.5962127e-08 -1.4192628e-07 -2.1854949e-07 4.9836214e-07 -515.15976 0 739700 -515.15976 -515.15976 8.7705206e-08 5.4642211e-08 8.4683784e-08 1.2378962e-07 -515.15976 0 739762 -515.15976 -515.15976 -8.4650772e-09 3.0668649e-09 -1.4409925e-08 -1.4052171e-08 -515.15976 0 Loop time of 1.49484 on 1 procs for 766 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.159490132 -515.159762305 -515.159762305 Force two-norm initial, final = 0.274518 1.69539e-11 Force max component initial, final = 0.26231 1.14051e-11 Final line search alpha, max atom move = 1 1.14051e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2292 | 1.2292 | 1.2292 | 0.0 | 82.23 Neigh | 0.057626 | 0.057626 | 0.057626 | 0.0 | 3.85 Comm | 0.035526 | 0.035526 | 0.035526 | 0.0 | 2.38 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.012291 | 0.012291 | 0.012291 | 0.0 | 0.82 Other | | 0.16 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739762 -515.06281 -515.06281 425.26316 -141.15021 -119.74646 1536.6861 -515.06281 0 739800 -515.06986 -515.06986 -5.7803778 -24.963201 2.3392264 5.2828409 -515.06986 0 739900 -515.07015 -515.07015 7.3642758 5.478936 4.6611897 11.952702 -515.07015 0 740000 -515.07016 -515.07016 -2.2310726 -4.0732458 1.4475131 -4.0674852 -515.07016 0 740100 -515.07016 -515.07016 -0.15427154 0.46111371 -4.0186632 3.0947349 -515.07016 0 740200 -515.07016 -515.07016 0.045003289 -0.016244838 0.044652331 0.10660237 -515.07016 0 740213 -515.07016 -515.07016 -0.008180688 -0.015585344 -0.0036766698 -0.0052800505 -515.07016 0 Loop time of 0.554632 on 1 procs for 451 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.062814085 -515.0701584 -515.0701584 Force two-norm initial, final = 1.28842 2.74158e-05 Force max component initial, final = 1.21622 1.23405e-05 Final line search alpha, max atom move = 1 1.23405e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45487 | 0.45487 | 0.45487 | 0.0 | 82.01 Neigh | 0.038909 | 0.038909 | 0.038909 | 0.0 | 7.02 Comm | 0.016647 | 0.016647 | 0.016647 | 0.0 | 3.00 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.08 Other | | 0.04366 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740213 -514.98734 -514.98734 327.75643 -305.88695 -71.881766 1361.038 -514.98734 0 740300 -514.99283 -514.99283 -46.441403 -10.369367 -97.657016 -31.297827 -514.99283 0 740400 -514.99285 -514.99285 2.4144811 4.633923 2.2619885 0.3475318 -514.99285 0 740500 -514.99285 -514.99285 2.0871631 2.4772442 2.0562101 1.728035 -514.99285 0 740600 -514.99285 -514.99285 -1.8194793 -2.5742211 -0.46613698 -2.4180797 -514.99285 0 740700 -514.99285 -514.99285 -0.26516408 -0.66360159 -0.0076788787 -0.12421178 -514.99285 0 740800 -514.99285 -514.99285 -0.13909075 -0.048504688 -0.2908466 -0.077920968 -514.99285 0 740871 -514.99285 -514.99285 0.073010263 0.11554108 0.018187511 0.085302196 -514.99285 0 Loop time of 0.888479 on 1 procs for 658 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.987339938 -514.992852669 -514.992852669 Force two-norm initial, final = 1.16018 0.000136339 Force max component initial, final = 1.07759 9.15141e-05 Final line search alpha, max atom move = 1 9.15141e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73202 | 0.73202 | 0.73202 | 0.0 | 82.39 Neigh | 0.060071 | 0.060071 | 0.060071 | 0.0 | 6.76 Comm | 0.02316 | 0.02316 | 0.02316 | 0.0 | 2.61 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.07 Other | | 0.07245 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740871 -514.923 -514.923 246.22728 -306.53688 -86.115464 1131.3342 -514.923 0 740900 -514.92672 -514.92672 120.80006 269.1403 -70.91669 164.17657 -514.92672 0 741000 -514.92688 -514.92688 0.78625699 -6.8698114 2.9085106 6.3200717 -514.92688 0 741100 -514.92688 -514.92688 0.095703922 0.47316655 0.58488439 -0.77093918 -514.92688 0 741200 -514.92688 -514.92688 0.0090355079 -0.013882688 -0.0049497572 0.045938969 -514.92688 0 741300 -514.92688 -514.92688 2.7276921e-05 6.2123375e-05 -0.00034244635 0.00036215374 -514.92688 0 741400 -514.92688 -514.92688 6.8565352e-07 1.2837589e-07 1.0492687e-06 8.7931594e-07 -514.92688 0 741500 -514.92688 -514.92688 -3.4875912e-08 -1.435811e-07 7.7065009e-08 -3.8111645e-08 -514.92688 0 741541 -514.92688 -514.92688 1.0493292e-08 2.4817521e-08 7.1110214e-10 5.9512522e-09 -514.92688 0 Loop time of 0.838824 on 1 procs for 670 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.922995389 -514.926880891 -514.926880891 Force two-norm initial, final = 0.977466 2.33248e-11 Force max component initial, final = 0.895947 1.96601e-11 Final line search alpha, max atom move = 1 1.96601e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70056 | 0.70056 | 0.70056 | 0.0 | 83.52 Neigh | 0.050892 | 0.050892 | 0.050892 | 0.0 | 6.07 Comm | 0.023654 | 0.023654 | 0.023654 | 0.0 | 2.82 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.08 Other | | 0.06284 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741541 -514.86992 -514.86992 170.56011 -267.0341 -111.32196 890.0364 -514.86992 0 741600 -514.8724 -514.8724 3.8636799 -2.6112242 21.338053 -7.135789 -514.8724 0 741700 -514.87246 -514.87246 -1.0271069 -5.6312042 7.91609 -5.3662065 -514.87246 0 741800 -514.87246 -514.87246 1.7923537 2.2881285 -0.20603704 3.2949696 -514.87246 0 741900 -514.87246 -514.87246 1.3815612 1.4783249 1.2607852 1.4055734 -514.87246 0 742000 -514.87246 -514.87246 0.035742563 0.08852256 0.10793838 -0.089233248 -514.87246 0 742100 -514.87246 -514.87246 0.017309384 0.020695401 0.014699214 0.016533537 -514.87246 0 742200 -514.87246 -514.87246 2.217547e-05 0.0003897627 -0.00079126502 0.00046802873 -514.87246 0 742300 -514.87246 -514.87246 -3.3992304e-06 1.5283822e-05 -1.9899891e-05 -5.5816222e-06 -514.87246 0 742400 -514.87246 -514.87246 2.3241351e-08 1.4771779e-08 2.8895257e-08 2.6057017e-08 -514.87246 0 742447 -514.87246 -514.87246 -1.4517093e-08 2.1965419e-08 -2.5058793e-08 -4.0457906e-08 -514.87246 0 Loop time of 1.09438 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.869921921 -514.872457859 -514.872457859 Force two-norm initial, final = 0.78008 4.52583e-11 Force max component initial, final = 0.70499 3.20431e-11 Final line search alpha, max atom move = 1 3.20431e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92356 | 0.92356 | 0.92356 | 0.0 | 84.39 Neigh | 0.046618 | 0.046618 | 0.046618 | 0.0 | 4.26 Comm | 0.032114 | 0.032114 | 0.032114 | 0.0 | 2.93 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.08 Other | | 0.09097 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742447 -514.82848 -514.82848 144.01151 -189.10594 -85.223719 706.36419 -514.82848 0 742500 -514.83002 -514.83002 1.6479626 2.2505559 4.8481189 -2.154787 -514.83002 0 742600 -514.83004 -514.83004 -0.90066049 -2.1406819 1.5265793 -2.0878789 -514.83004 0 742700 -514.83004 -514.83004 -0.83930767 -0.20143491 -0.45158533 -1.8649028 -514.83004 0 742800 -514.83004 -514.83004 0.01580199 2.0146805 -0.93533259 -1.0319419 -514.83004 0 742900 -514.83004 -514.83004 -0.00062533455 0.0021276141 -0.005542322 0.0015387042 -514.83004 0 743000 -514.83004 -514.83004 -0.00019430647 -0.0002116411 -0.00019857579 -0.00017270253 -514.83004 0 743100 -514.83004 -514.83004 -2.1591186e-06 -1.456977e-06 5.7651412e-06 -1.078552e-05 -514.83004 0 743200 -514.83004 -514.83004 -4.2466947e-08 -6.2888691e-08 6.9263235e-09 -7.1438473e-08 -514.83004 0 743300 -514.83004 -514.83004 -6.4179699e-09 -5.3209389e-09 -7.5377092e-09 -6.3952615e-09 -514.83004 0 743323 -514.83004 -514.83004 -1.4291966e-09 -1.3727848e-09 -2.3281527e-09 -5.866522e-10 -514.83004 0 Loop time of 1.00689 on 1 procs for 876 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.828479775 -514.830042263 -514.830042263 Force two-norm initial, final = 0.613223 2.69661e-12 Force max component initial, final = 0.559587 1.84462e-12 Final line search alpha, max atom move = 1 1.84462e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86337 | 0.86337 | 0.86337 | 0.0 | 85.75 Neigh | 0.031067 | 0.031067 | 0.031067 | 0.0 | 3.09 Comm | 0.028775 | 0.028775 | 0.028775 | 0.0 | 2.86 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.03 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.08 Other | | 0.08255 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743323 -514.79941 -514.79941 102.83712 -118.08594 -70.810291 497.40759 -514.79941 0 743400 -514.80019 -514.80019 -5.9450247 -7.0155574 -23.199346 12.379829 -514.80019 0 743500 -514.80019 -514.80019 0.44230389 1.525655 -0.7197516 0.52100824 -514.80019 0 743600 -514.80019 -514.80019 -0.21150399 -0.1489745 -0.17814853 -0.30738893 -514.80019 0 743700 -514.80019 -514.80019 0.083424645 0.073409067 0.09866455 0.078200319 -514.80019 0 743800 -514.80019 -514.80019 -0.00028109825 -0.00024247288 -0.00086326803 0.00026244615 -514.80019 0 743900 -514.80019 -514.80019 1.5649129e-07 -2.691271e-06 7.0112746e-06 -3.8505298e-06 -514.80019 0 744000 -514.80019 -514.80019 -7.5056849e-09 -1.0796798e-07 1.4226978e-08 7.1223943e-08 -514.80019 0 744100 -514.80019 -514.80019 -1.7315998e-08 -2.2507172e-08 -1.7166799e-08 -1.2274023e-08 -514.80019 0 744200 -514.80019 -514.80019 -5.2234479e-09 -6.82736e-09 -2.9666198e-08 2.0823214e-08 -514.80019 0 744300 -514.80019 -514.80019 1.6454481e-09 3.2893076e-09 2.3892988e-09 -7.422623e-10 -514.80019 0 744340 -514.80019 -514.80019 4.380132e-10 1.1944655e-09 1.0107595e-09 -8.9118545e-10 -514.80019 0 Loop time of 1.15669 on 1 procs for 1017 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.799413097 -514.800191402 -514.800191402 Force two-norm initial, final = 0.430111 2.32299e-12 Force max component initial, final = 0.394099 9.46499e-13 Final line search alpha, max atom move = 1 9.46499e-13 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0009 | 1.0009 | 1.0009 | 0.0 | 86.53 Neigh | 0.026005 | 0.026005 | 0.026005 | 0.0 | 2.25 Comm | 0.032818 | 0.032818 | 0.032818 | 0.0 | 2.84 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.09 Other | | 0.0958 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744340 -514.78286 -514.78286 58.878465 -48.119979 -58.496301 283.25167 -514.78286 0 744400 -514.78312 -514.78312 4.7668402 6.6898023 4.3522701 3.2584482 -514.78312 0 744500 -514.78312 -514.78312 -2.1435995 -2.6497058 0.50223899 -4.2833318 -514.78312 0 744600 -514.78312 -514.78312 -0.89330695 -1.6341595 -0.46346923 -0.58229217 -514.78312 0 744700 -514.78312 -514.78312 -0.14633543 -0.16091021 -0.080662928 -0.19743315 -514.78312 0 744800 -514.78312 -514.78312 -0.013913472 -0.015423615 -0.010038323 -0.016278479 -514.78312 0 744900 -514.78312 -514.78312 2.427573e-05 4.6179957e-05 1.051078e-05 1.6136452e-05 -514.78312 0 745000 -514.78312 -514.78312 -2.5277013e-06 2.1368017e-06 -9.1062436e-06 -6.136621e-07 -514.78312 0 745100 -514.78312 -514.78312 -3.8880423e-08 -1.8053397e-08 -3.8311328e-08 -6.0276544e-08 -514.78312 0 745106 -514.78312 -514.78312 -1.2921624e-08 -1.3281979e-08 -1.6308437e-08 -9.1744553e-09 -514.78312 0 Loop time of 0.869763 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.782863066 -514.783123487 -514.783123487 Force two-norm initial, final = 0.244736 2.09244e-11 Force max component initial, final = 0.224442 1.29233e-11 Final line search alpha, max atom move = 1 1.29233e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75675 | 0.75675 | 0.75675 | 0.0 | 87.01 Neigh | 0.014672 | 0.014672 | 0.014672 | 0.0 | 1.69 Comm | 0.024564 | 0.024564 | 0.024564 | 0.0 | 2.82 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.09 Other | | 0.07277 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745106 -514.7789 -514.7789 14.019143 20.854527 -47.358759 68.561663 -514.7789 0 745200 -514.77893 -514.77893 3.3036887 1.9445505 3.4156547 4.550861 -514.77893 0 745300 -514.77893 -514.77893 -0.15402351 0.066579778 -0.35906185 -0.16958844 -514.77893 0 745400 -514.77893 -514.77893 -0.0011998915 0.045307932 -0.055969555 0.0070619494 -514.77893 0 745500 -514.77893 -514.77893 0.0038975387 0.0037272539 0.0037909673 0.004174395 -514.77893 0 745600 -514.77893 -514.77893 -1.2251727e-08 1.5622379e-08 -2.7157345e-08 -2.5220214e-08 -514.77893 0 745635 -514.77893 -514.77893 4.0592265e-09 4.0826735e-08 5.1289838e-09 -3.377804e-08 -514.77893 0 Loop time of 0.61518 on 1 procs for 529 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.778901362 -514.778926707 -514.778926707 Force two-norm initial, final = 0.0721833 4.7716e-11 Force max component initial, final = 0.0543294 3.23517e-11 Final line search alpha, max atom move = 1 3.23517e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54059 | 0.54059 | 0.54059 | 0.0 | 87.87 Neigh | 0.003262 | 0.003262 | 0.003262 | 0.0 | 0.53 Comm | 0.017176 | 0.017176 | 0.017176 | 0.0 | 2.79 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.09 Other | | 0.0535 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745635 -514.78754 -514.78754 -30.028341 89.271794 -36.58272 -142.7741 -514.78754 0 745700 -514.78761 -514.78761 -0.75609052 3.801192 -4.2318913 -1.8375723 -514.78761 0 745800 -514.78761 -514.78761 -0.021426049 0.061916196 -0.070934858 -0.055259486 -514.78761 0 745900 -514.78761 -514.78761 0.038212252 0.048747669 -0.0099007974 0.075789883 -514.78761 0 746000 -514.78761 -514.78761 -0.00011280534 -0.00044805449 -0.0008033552 0.00091299366 -514.78761 0 746100 -514.78761 -514.78761 -2.402293e-05 -1.814184e-05 -3.1253165e-05 -2.2673784e-05 -514.78761 0 746200 -514.78761 -514.78761 -4.6159472e-09 1.1555753e-08 -6.1672672e-09 -1.9236327e-08 -514.78761 0 746300 -514.78761 -514.78761 -3.76857e-09 -8.2833191e-09 -1.3279878e-09 -1.6944032e-09 -514.78761 0 746304 -514.78761 -514.78761 -2.3418505e-09 1.056673e-09 -6.1294818e-09 -1.9527428e-09 -514.78761 0 Loop time of 0.750088 on 1 procs for 669 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.787535285 -514.78761082 -514.78761082 Force two-norm initial, final = 0.142446 6.50806e-12 Force max component initial, final = 0.113138 4.85715e-12 Final line search alpha, max atom move = 1 4.85715e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65485 | 0.65485 | 0.65485 | 0.0 | 87.30 Neigh | 0.011565 | 0.011565 | 0.011565 | 0.0 | 1.54 Comm | 0.020851 | 0.020851 | 0.020851 | 0.0 | 2.78 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.08 Other | | 0.06204 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746304 -514.80872 -514.80872 -71.620676 157.71815 -25.392979 -347.1872 -514.80872 0 746400 -514.80912 -514.80912 10.460548 5.523713 19.174977 6.6829559 -514.80912 0 746500 -514.80912 -514.80912 0.17559777 -3.306178 3.2460724 0.58689898 -514.80912 0 746600 -514.80912 -514.80912 0.17807624 0.61170358 -0.61485417 0.5373793 -514.80912 0 746700 -514.80912 -514.80912 -0.2695503 -0.6251581 -0.50675757 0.32326478 -514.80912 0 746800 -514.80912 -514.80912 -0.0015945243 -0.00063901061 0.00012503057 -0.004269593 -514.80912 0 746900 -514.80912 -514.80912 2.6346622e-06 -1.2725933e-05 2.7081712e-05 -6.451792e-06 -514.80912 0 747000 -514.80912 -514.80912 1.3117304e-06 2.0918633e-06 1.0254881e-06 8.178399e-07 -514.80912 0 747001 -514.80912 -514.80912 -4.6480505e-07 -2.3987706e-06 7.4116807e-07 2.6318735e-07 -514.80912 0 Loop time of 0.795693 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.808716014 -514.809118655 -514.809118655 Force two-norm initial, final = 0.316946 2.55396e-09 Force max component initial, final = 0.275113 1.90056e-09 Final line search alpha, max atom move = 1 1.90056e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68571 | 0.68571 | 0.68571 | 0.0 | 86.18 Neigh | 0.021229 | 0.021229 | 0.021229 | 0.0 | 2.67 Comm | 0.022516 | 0.022516 | 0.022516 | 0.0 | 2.83 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.09 Other | | 0.06536 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747001 -514.84231 -514.84231 -109.09357 226.72462 -12.987429 -541.01789 -514.84231 0 747100 -514.8433 -514.8433 3.0789576 -1.9440881 1.2948011 9.8861597 -514.8433 0 747200 -514.8433 -514.8433 -1.0311039 -1.6662022 -2.0869518 0.65984234 -514.8433 0 747300 -514.8433 -514.8433 -0.042095504 -0.74535686 1.1925313 -0.57346093 -514.8433 0 747400 -514.8433 -514.8433 0.54359752 0.83453327 0.63362799 0.16263132 -514.8433 0 747474 -514.8433 -514.8433 0.014415688 0.09469041 -0.16119181 0.10974846 -514.8433 0 Loop time of 0.542964 on 1 procs for 473 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.842311653 -514.843299086 -514.843299086 Force two-norm initial, final = 0.487214 0.000172439 Force max component initial, final = 0.428678 0.000127713 Final line search alpha, max atom move = 1 0.000127713 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46257 | 0.46257 | 0.46257 | 0.0 | 85.19 Neigh | 0.020479 | 0.020479 | 0.020479 | 0.0 | 3.77 Comm | 0.015588 | 0.015588 | 0.015588 | 0.0 | 2.87 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.08 Other | | 0.0438 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747474 -514.88801 -514.88801 -130.53183 312.20838 2.2029558 -706.00682 -514.88801 0 747500 -514.88963 -514.88963 -6.9560815 -21.055236 37.30727 -37.120278 -514.88963 0 747600 -514.88976 -514.88976 -0.52896897 12.051531 0.18185885 -13.820297 -514.88976 0 747700 -514.88977 -514.88977 -0.92420616 -1.620122 -4.1410294 2.988533 -514.88977 0 747800 -514.88977 -514.88977 0.56022853 0.79204416 0.21002861 0.67861281 -514.88977 0 747900 -514.88977 -514.88977 -0.0043207525 -0.0050193001 0.00080655471 -0.0087495122 -514.88977 0 748000 -514.88977 -514.88977 -7.5076879e-05 -0.00030296296 3.0933483e-05 4.6798842e-05 -514.88977 0 748100 -514.88977 -514.88977 9.1271195e-06 7.913994e-06 -1.9783561e-06 2.1445721e-05 -514.88977 0 748200 -514.88977 -514.88977 1.1026238e-07 1.3630191e-06 -5.8608737e-07 -4.4614462e-07 -514.88977 0 748288 -514.88977 -514.88977 -1.8061526e-08 -1.3832414e-08 -1.4497235e-08 -2.5854928e-08 -514.88977 0 Loop time of 0.996958 on 1 procs for 814 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.888005543 -514.889767305 -514.889767305 Force two-norm initial, final = 0.641795 3.20551e-11 Force max component initial, final = 0.559352 2.04859e-11 Final line search alpha, max atom move = 1 2.04859e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84702 | 0.84702 | 0.84702 | 0.0 | 84.96 Neigh | 0.036933 | 0.036933 | 0.036933 | 0.0 | 3.70 Comm | 0.028664 | 0.028664 | 0.028664 | 0.0 | 2.88 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.09 Other | | 0.08331 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748288 -514.94538 -514.94538 -188.40625 319.64702 17.28593 -902.15169 -514.94538 0 748300 -514.94785 -514.94785 -55.71058 -98.652363 -51.774272 -16.705105 -514.94785 0 748400 -514.94822 -514.94822 3.1320517 -2.2332475 -9.0344582 20.663861 -514.94822 0 748500 -514.94822 -514.94822 -1.3390042 2.8180639 0.3947595 -7.2298359 -514.94822 0 748600 -514.94822 -514.94822 -0.13744448 -0.13330215 -0.087276589 -0.19175469 -514.94822 0 748700 -514.94822 -514.94822 2.6046447e-05 4.407236e-05 2.2419798e-05 1.1647183e-05 -514.94822 0 748800 -514.94822 -514.94822 5.3163425e-08 4.358028e-08 8.4198005e-08 3.1711988e-08 -514.94822 0 748900 -514.94822 -514.94822 -8.7420207e-10 2.2735328e-09 -1.0764383e-08 5.8682443e-09 -514.94822 0 748924 -514.94822 -514.94822 7.7050528e-09 6.3958099e-09 2.9254621e-08 -1.2535273e-08 -514.94822 0 Loop time of 0.777975 on 1 procs for 636 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.945375048 -514.948221479 -514.948221479 Force two-norm initial, final = 0.796538 2.6296e-11 Force max component initial, final = 0.714663 2.31717e-11 Final line search alpha, max atom move = 1 2.31717e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65543 | 0.65543 | 0.65543 | 0.0 | 84.25 Neigh | 0.035139 | 0.035139 | 0.035139 | 0.0 | 4.52 Comm | 0.022849 | 0.022849 | 0.022849 | 0.0 | 2.94 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.09 Other | | 0.06372 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748924 -515.01562 -515.01562 -316.67572 229.96068 26.276098 -1206.2639 -515.01562 0 749000 -515.02019 -515.02019 -15.346326 -18.825069 22.780577 -49.994484 -515.02019 0 749100 -515.02035 -515.02035 -0.4279307 -1.9103866 -1.3853744 2.0119689 -515.02035 0 749200 -515.02036 -515.02036 -0.027551223 -0.61911752 1.1422044 -0.60574053 -515.02036 0 749300 -515.02036 -515.02036 -0.10591057 -0.032726242 0.72633021 -1.0113357 -515.02036 0 749400 -515.02036 -515.02036 0.10430291 -0.096246283 0.33306566 0.076089364 -515.02036 0 749500 -515.02036 -515.02036 -0.10531973 -0.082000206 -0.11599263 -0.11796635 -515.02036 0 749600 -515.02036 -515.02036 -0.10167214 -0.090811318 -0.096851417 -0.1173537 -515.02036 0 749700 -515.02036 -515.02036 -0.00068722419 -0.0005326705 -0.00080406881 -0.00072493326 -515.02036 0 749764 -515.02036 -515.02036 -0.00016632643 -0.00015445001 -0.00022155737 -0.00012297192 -515.02036 0 Loop time of 1.01404 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.015617285 -515.020358065 -515.020358065 Force two-norm initial, final = 1.01669 2.36512e-07 Force max component initial, final = 0.95541 1.75432e-07 Final line search alpha, max atom move = 1 1.75432e-07 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84373 | 0.84373 | 0.84373 | 0.0 | 83.20 Neigh | 0.058786 | 0.058786 | 0.058786 | 0.0 | 5.80 Comm | 0.030188 | 0.030188 | 0.030188 | 0.0 | 2.98 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.09 Other | | 0.08025 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 106 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749764 -515.10261 -515.10261 -457.43681 93.825938 41.795893 -1507.9323 -515.10261 0 749800 -515.10897 -515.10897 40.068648 -82.226434 67.770176 134.6622 -515.10897 0 749900 -515.10966 -515.10966 30.87721 42.527218 64.416916 -14.312504 -515.10966 0 750000 -515.10972 -515.10972 -0.74299528 -2.8709652 -1.4569769 2.0989563 -515.10972 0 750100 -515.10972 -515.10972 0.27947819 0.44466637 -0.83823095 1.2319991 -515.10972 0 750200 -515.10972 -515.10972 -0.27192557 -0.20754545 -0.27654556 -0.33168571 -515.10972 0 750300 -515.10972 -515.10972 0.017889374 0.035674066 0.019942042 -0.0019479864 -515.10972 0 750400 -515.10972 -515.10972 0.0044324217 0.0039559688 -0.00039464829 0.0097359447 -515.10972 0 Loop time of 0.853999 on 1 procs for 636 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.102614399 -515.109719773 -515.109719773 Force two-norm initial, final = 1.24568 1.41004e-05 Force max component initial, final = 1.19399 7.70964e-06 Final line search alpha, max atom move = 1 7.70964e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6477 | 0.6477 | 0.6477 | 0.0 | 75.84 Neigh | 0.11668 | 0.11668 | 0.11668 | 0.0 | 13.66 Comm | 0.027577 | 0.027577 | 0.027577 | 0.0 | 3.23 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.07 Other | | 0.06127 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 Neighbor list builds = 205 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750400 -515.21009 -515.21009 -542.1973 -26.502388 61.016655 -1661.1062 -515.21009 0 750500 -515.21884 -515.21884 -22.316077 -22.910301 -15.234473 -28.803456 -515.21884 0 750600 -515.21886 -515.21886 0.31123335 -0.72628083 -0.46446194 2.1244428 -515.21886 0 750700 -515.21886 -515.21886 0.053533795 0.34748635 -0.98044797 0.79356301 -515.21886 0 750800 -515.21886 -515.21886 -0.00010801489 0.0057887787 -0.003771607 -0.0023412164 -515.21886 0 750900 -515.21886 -515.21886 -2.0174552e-06 -1.9456954e-06 -2.0980395e-06 -2.0086306e-06 -515.21886 0 750973 -515.21886 -515.21886 1.6525918e-07 2.0000429e-07 1.4782958e-07 1.4794366e-07 -515.21886 0 Loop time of 0.703496 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.21008883 -515.218860946 -515.218860946 Force two-norm initial, final = 1.37186 2.30974e-10 Force max component initial, final = 1.31469 1.5821e-10 Final line search alpha, max atom move = 1 1.5821e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57778 | 0.57778 | 0.57778 | 0.0 | 82.13 Neigh | 0.049811 | 0.049811 | 0.049811 | 0.0 | 7.08 Comm | 0.020859 | 0.020859 | 0.020859 | 0.0 | 2.97 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.08 Other | | 0.05435 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750973 -515.3362 -515.3362 -535.06573 41.638649 32.62883 -1679.4647 -515.3362 0 751000 -515.34479 -515.34479 -99.756887 -17.652452 -197.68723 -83.930974 -515.34479 0 751100 -515.34564 -515.34564 -28.845729 50.472136 -69.11718 -67.892144 -515.34564 0 751200 -515.3457 -515.3457 4.9002931 10.89613 2.9024625 0.90228651 -515.3457 0 751300 -515.3457 -515.3457 -3.1338342 -8.0282905 -3.1916185 1.8184063 -515.3457 0 751400 -515.3457 -515.3457 -0.36730417 -0.70256883 0.18338622 -0.5827299 -515.3457 0 751500 -515.3457 -515.3457 0.69589774 1.018382 0.45397726 0.61533399 -515.3457 0 751600 -515.3457 -515.3457 0.022498578 -0.12987166 0.38215086 -0.18478347 -515.3457 0 751700 -515.3457 -515.3457 -0.011288869 0.0025221996 0.17945083 -0.21583964 -515.3457 0 751800 -515.3457 -515.3457 -0.0032583463 0.011049851 -0.034262973 0.013438083 -515.3457 0 751900 -515.3457 -515.3457 0.03866587 0.052885204 0.012623852 0.050488552 -515.3457 0 752000 -515.3457 -515.3457 -0.00066913423 0.0032043619 0.0020355288 -0.0072472934 -515.3457 0 752100 -515.3457 -515.3457 -7.3816924e-08 -4.1824921e-06 4.0035266e-06 -4.2485251e-08 -515.3457 0 752200 -515.3457 -515.3457 -5.4228775e-09 -5.8342504e-09 -3.0400919e-09 -7.39429e-09 -515.3457 0 752300 -515.3457 -515.3457 4.1211614e-09 3.4283823e-09 -2.3465831e-09 1.1281685e-08 -515.3457 0 752386 -515.3457 -515.3457 -1.5385432e-09 -5.7182341e-10 1.0419351e-09 -5.0857413e-09 -515.3457 0 Loop time of 1.70849 on 1 procs for 1413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.336203563 -515.345702296 -515.345702296 Force two-norm initial, final = 1.39207 4.32854e-12 Force max component initial, final = 1.32856 4.02353e-12 Final line search alpha, max atom move = 1 4.02353e-12 Iterations, force evaluations = 1413 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4432 | 1.4432 | 1.4432 | 0.0 | 84.48 Neigh | 0.077599 | 0.077599 | 0.077599 | 0.0 | 4.54 Comm | 0.049214 | 0.049214 | 0.049214 | 0.0 | 2.88 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.02 Modify | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 0.09 Other | | 0.1367 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752386 -515.47425 -515.47425 -441.61338 185.7814 99.057493 -1609.679 -515.47425 0 752400 -515.48196 -515.48196 67.101618 -95.944443 159.80707 137.44222 -515.48196 0 752500 -515.48343 -515.48343 19.359655 14.221578 17.256926 26.600461 -515.48343 0 752600 -515.4835 -515.4835 2.4596772 2.0309202 4.2513401 1.0967713 -515.4835 0 752700 -515.4835 -515.4835 0.16755203 -0.33057654 0.76106771 0.072164937 -515.4835 0 752800 -515.4835 -515.4835 0.0061794345 0.03847288 -0.022957 0.0030224239 -515.4835 0 752900 -515.4835 -515.4835 -6.4838918e-05 -0.0002364279 6.2690444e-05 -2.0779297e-05 -515.4835 0 753000 -515.4835 -515.4835 1.8199226e-07 6.4500655e-08 1.888788e-08 4.6258825e-07 -515.4835 0 753100 -515.4835 -515.4835 -1.500806e-08 -7.5754835e-08 5.3600277e-10 3.0194652e-08 -515.4835 0 753122 -515.4835 -515.4835 -1.9876517e-09 -4.1323212e-09 9.4509194e-10 -2.7757258e-09 -515.4835 0 Loop time of 0.916063 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.474249846 -515.48350494 -515.48350494 Force two-norm initial, final = 1.34928 6.65866e-12 Force max component initial, final = 1.27275 3.26557e-12 Final line search alpha, max atom move = 1 3.26557e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75143 | 0.75143 | 0.75143 | 0.0 | 82.03 Neigh | 0.066565 | 0.066565 | 0.066565 | 0.0 | 7.27 Comm | 0.026964 | 0.026964 | 0.026964 | 0.0 | 2.94 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.08 Other | | 0.0702 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753122 -515.61508 -515.61508 -333.39965 284.74362 181.6641 -1466.6067 -515.61508 0 753200 -515.623 -515.623 -107.58272 -81.091569 -208.583 -33.073577 -515.623 0 753300 -515.62321 -515.62321 -4.0492463 2.5211845 -8.5786657 -6.0902579 -515.62321 0 753400 -515.62321 -515.62321 -1.9245554 -3.1613735 0.53298956 -3.1452822 -515.62321 0 753500 -515.62322 -515.62322 -0.063268805 -0.037952718 -0.10514983 -0.046703872 -515.62322 0 753559 -515.62322 -515.62322 -0.12308208 -0.071439887 -0.15080844 -0.14699792 -515.62322 0 Loop time of 0.559949 on 1 procs for 437 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.615083952 -515.623215165 -515.623215165 Force two-norm initial, final = 1.25382 0.000189011 Force max component initial, final = 1.15916 0.000119154 Final line search alpha, max atom move = 1 0.000119154 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44486 | 0.44486 | 0.44486 | 0.0 | 79.45 Neigh | 0.055665 | 0.055665 | 0.055665 | 0.0 | 9.94 Comm | 0.017108 | 0.017108 | 0.017108 | 0.0 | 3.06 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.08 Other | | 0.04179 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 102 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753559 -515.74835 -515.74835 -234.43244 292.62442 273.82458 -1269.7463 -515.74835 0 753600 -515.75418 -515.75418 -10.734089 57.90139 68.654832 -158.75849 -515.75418 0 753700 -515.75464 -515.75464 -5.57264 -4.3341281 -29.338469 16.954677 -515.75464 0 753800 -515.75466 -515.75466 4.4844608 4.5295244 0.56295766 8.3609003 -515.75466 0 753900 -515.75466 -515.75466 -2.0200287 0.55463617 -2.0416679 -4.5730543 -515.75466 0 754000 -515.75466 -515.75466 0.36331781 -0.12876036 0.8965621 0.32215169 -515.75466 0 754100 -515.75466 -515.75466 0.13511444 0.42271596 -0.17727227 0.15989962 -515.75466 0 754193 -515.75466 -515.75466 -0.050926594 -0.095878449 -0.10643776 0.049536425 -515.75466 0 Loop time of 0.784253 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.748346176 -515.754656936 -515.754656936 Force two-norm initial, final = 1.10987 0.000152816 Force max component initial, final = 1.00326 8.40761e-05 Final line search alpha, max atom move = 1 8.40761e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6361 | 0.6361 | 0.6361 | 0.0 | 81.11 Neigh | 0.06409 | 0.06409 | 0.06409 | 0.0 | 8.17 Comm | 0.02362 | 0.02362 | 0.02362 | 0.0 | 3.01 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.08 Other | | 0.05967 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 121 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754193 -515.86247 -515.86247 -204.07575 113.73738 323.97857 -1049.9432 -515.86247 0 754200 -515.86562 -515.86562 63.43713 -92.758766 130.50839 152.56176 -515.86562 0 754300 -515.86668 -515.86668 -0.065594988 -35.218616 19.935506 15.086325 -515.86668 0 754400 -515.86671 -515.86671 11.349144 17.316546 9.8458362 6.8850496 -515.86671 0 754500 -515.86672 -515.86672 -1.1177492 -1.306609 -0.27317428 -1.7734643 -515.86672 0 754600 -515.86672 -515.86672 0.054290206 0.069671139 0.044338477 0.048861001 -515.86672 0 754700 -515.86672 -515.86672 -3.0841679e-05 -8.182376e-05 1.8307956e-05 -2.9009233e-05 -515.86672 0 754800 -515.86672 -515.86672 1.5784496e-05 1.8999306e-05 1.7816395e-05 1.0537788e-05 -515.86672 0 754900 -515.86672 -515.86672 4.9432033e-08 3.1262357e-08 3.3039461e-09 1.137298e-07 -515.86672 0 754968 -515.86672 -515.86672 -2.4440541e-09 1.3321681e-09 1.0580264e-08 -1.9244594e-08 -515.86672 0 Loop time of 0.891173 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.862466924 -515.866718584 -515.866718584 Force two-norm initial, final = 0.920161 1.75838e-11 Force max component initial, final = 0.829422 1.52061e-11 Final line search alpha, max atom move = 1 1.52061e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7374 | 0.7374 | 0.7374 | 0.0 | 82.75 Neigh | 0.061015 | 0.061015 | 0.061015 | 0.0 | 6.85 Comm | 0.025964 | 0.025964 | 0.025964 | 0.0 | 2.91 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.08 Other | | 0.06595 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 114 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754968 -515.94662 -515.94662 -235.99365 -196.69617 314.671 -825.95578 -515.94662 0 755000 -515.94888 -515.94888 49.320059 53.560711 97.705279 -3.3058131 -515.94888 0 755100 -515.94901 -515.94901 -7.0509158 -7.2563131 -6.9083612 -6.9880731 -515.94901 0 755200 -515.94901 -515.94901 0.69746596 -0.61117302 2.0781374 0.62543346 -515.94901 0 755300 -515.94901 -515.94901 0.17829472 0.17886243 0.23595278 0.12006894 -515.94901 0 755400 -515.94901 -515.94901 0.020849517 0.046264923 0.027971484 -0.011687857 -515.94901 0 755500 -515.94901 -515.94901 0.0024143285 0.001742657 0.0034199609 0.0020803675 -515.94901 0 755508 -515.94901 -515.94901 -0.00073298071 -0.0011117984 -0.00053611034 -0.00055103334 -515.94901 0 Loop time of 0.597501 on 1 procs for 540 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.946617062 -515.949011979 -515.949011979 Force two-norm initial, final = 0.747164 1.151e-06 Force max component initial, final = 0.652377 8.78045e-07 Final line search alpha, max atom move = 1 8.78045e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49474 | 0.49474 | 0.49474 | 0.0 | 82.80 Neigh | 0.041354 | 0.041354 | 0.041354 | 0.0 | 6.92 Comm | 0.017347 | 0.017347 | 0.017347 | 0.0 | 2.90 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.08 Other | | 0.04348 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755508 -515.99455 -515.99455 -167.94592 -407.99776 393.70333 -489.54331 -515.99455 0 755600 -515.99539 -515.99539 -0.54251732 -4.8008935 20.162919 -16.989577 -515.99539 0 755700 -515.9954 -515.9954 -2.0519367 -0.43619669 -4.1515501 -1.5680633 -515.9954 0 755800 -515.9954 -515.9954 -2.063206 -0.72335516 -2.806517 -2.6597458 -515.9954 0 755900 -515.9954 -515.9954 -0.31060406 -0.32230455 -0.23730161 -0.37220603 -515.9954 0 756000 -515.9954 -515.9954 -0.14065293 -0.0040133032 0.010665385 -0.42861087 -515.9954 0 756100 -515.9954 -515.9954 0.0068535394 0.012022445 0.0068052411 0.0017329324 -515.9954 0 756200 -515.9954 -515.9954 0.014936348 0.013955731 0.021522067 0.0093312459 -515.9954 0 756300 -515.9954 -515.9954 2.1112531e-06 1.8377234e-06 3.0151406e-06 1.4808952e-06 -515.9954 0 756354 -515.9954 -515.9954 2.983026e-07 1.741014e-06 -1.2002387e-06 3.5413257e-07 -515.9954 0 Loop time of 0.929476 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.994553267 -515.995400704 -515.995400704 Force two-norm initial, final = 0.604172 1.69748e-09 Force max component initial, final = 0.386605 1.375e-09 Final line search alpha, max atom move = 1 1.375e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79919 | 0.79919 | 0.79919 | 0.0 | 85.98 Neigh | 0.031391 | 0.031391 | 0.031391 | 0.0 | 3.38 Comm | 0.025973 | 0.025973 | 0.025973 | 0.0 | 2.79 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.08 Other | | 0.072 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756354 -516.00402 -516.00402 -49.136096 -515.40355 456.49898 -88.503717 -516.00402 0 756400 -516.00417 -516.00417 -15.026467 -28.679262 -5.1857971 -11.214342 -516.00417 0 756500 -516.00418 -516.00418 0.50508983 1.2210202 1.4449082 -1.1506589 -516.00418 0 756600 -516.00418 -516.00418 0.12700801 -0.054903921 0.0082193747 0.42770859 -516.00418 0 756700 -516.00418 -516.00418 -0.58639484 -0.35391708 -0.5134937 -0.89177375 -516.00418 0 756800 -516.00418 -516.00418 -0.023391014 -0.048563433 -0.10731234 0.085702735 -516.00418 0 756881 -516.00418 -516.00418 0.008571004 -0.027612446 0.036009506 0.017315952 -516.00418 0 Loop time of 0.575447 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.004021409 -516.004177529 -516.004177529 Force two-norm initial, final = 0.549248 3.95936e-05 Force max component initial, final = 0.406987 2.84272e-05 Final line search alpha, max atom move = 1 2.84272e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.508 | 0.508 | 0.508 | 0.0 | 88.28 Neigh | 0.0053046 | 0.0053046 | 0.0053046 | 0.0 | 0.92 Comm | 0.015501 | 0.015501 | 0.015501 | 0.0 | 2.69 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.08 Other | | 0.04609 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756881 -515.98031 -515.98031 101.02725 -476.45682 507.72784 271.81073 -515.98031 0 756900 -515.98064 -515.98064 6.2709407 -10.998098 -48.422009 78.232929 -515.98064 0 757000 -515.98067 -515.98067 -1.8159393 -0.83832701 -5.2299239 0.62043292 -515.98067 0 757100 -515.98067 -515.98067 -1.2799358 -1.8791353 -0.74558003 -1.2150921 -515.98067 0 757200 -515.98067 -515.98067 -0.28549847 -0.011956524 -0.68556744 -0.15897145 -515.98067 0 757300 -515.98067 -515.98067 -0.00070299581 -0.003134133 0.0001555827 0.0008695629 -515.98067 0 757400 -515.98067 -515.98067 -0.00033879404 -0.0003825007 -0.00015198051 -0.00048190091 -515.98067 0 757500 -515.98067 -515.98067 -1.6831467e-07 -1.9112971e-06 4.0406838e-06 -2.6343307e-06 -515.98067 0 757600 -515.98067 -515.98067 -5.9969903e-09 -5.4550856e-08 -1.9518848e-08 5.6078732e-08 -515.98067 0 757700 -515.98067 -515.98067 -5.1790467e-09 1.4366997e-09 -5.9704481e-09 -1.1003392e-08 -515.98067 0 757740 -515.98067 -515.98067 8.1116141e-10 1.8610244e-09 2.3404442e-10 3.384154e-10 -515.98067 0 Loop time of 0.978839 on 1 procs for 859 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.98031377 -515.980666767 -515.980666767 Force two-norm initial, final = 0.59468 1.94194e-12 Force max component initial, final = 0.400915 1.46997e-12 Final line search alpha, max atom move = 1 1.46997e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85837 | 0.85837 | 0.85837 | 0.0 | 87.69 Neigh | 0.013641 | 0.013641 | 0.013641 | 0.0 | 1.39 Comm | 0.026495 | 0.026495 | 0.026495 | 0.0 | 2.71 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.09 Other | | 0.07928 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757740 -515.93254 -515.93254 155.57664 -502.81549 470.67359 498.87181 -515.93254 0 757800 -515.93341 -515.93341 -22.374459 -8.1452588 -0.14905527 -58.829062 -515.93341 0 757900 -515.93343 -515.93343 0.21511747 0.46079561 -0.021301391 0.20585819 -515.93343 0 758000 -515.93343 -515.93343 0.13320272 -0.086932678 0.58970618 -0.10316534 -515.93343 0 758100 -515.93343 -515.93343 0.0099448928 0.071576881 0.018386407 -0.06012861 -515.93343 0 758200 -515.93343 -515.93343 0.00062524687 0.00040609441 0.00074761924 0.00072202697 -515.93343 0 758300 -515.93343 -515.93343 -3.939146e-07 2.3250726e-06 -1.3905524e-07 -3.3677611e-06 -515.93343 0 758318 -515.93343 -515.93343 5.459423e-06 4.598621e-06 6.5854015e-06 5.1942463e-06 -515.93343 0 Loop time of 0.674376 on 1 procs for 578 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.932541923 -515.933434127 -515.933434127 Force two-norm initial, final = 0.683709 7.94848e-09 Force max component initial, final = 0.397057 5.1998e-09 Final line search alpha, max atom move = 1 5.1998e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57778 | 0.57778 | 0.57778 | 0.0 | 85.68 Neigh | 0.022997 | 0.022997 | 0.022997 | 0.0 | 3.41 Comm | 0.01909 | 0.01909 | 0.01909 | 0.0 | 2.83 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.09 Other | | 0.05373 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758318 -515.87248 -515.87248 179.23602 -476.00599 400.39035 613.32369 -515.87248 0 758400 -515.87374 -515.87374 1.4303252 5.7493978 -0.53743196 -0.92099016 -515.87374 0 758500 -515.87375 -515.87375 -0.40126819 -0.29477767 -0.32850486 -0.58052203 -515.87375 0 758600 -515.87375 -515.87375 -0.090513037 0.41518492 -0.34349707 -0.34322696 -515.87375 0 758700 -515.87375 -515.87375 -0.0033208933 0.00064434692 -0.001239404 -0.0093676229 -515.87375 0 758734 -515.87375 -515.87375 -0.00068985746 -0.00087434046 -0.00068313844 -0.00051209347 -515.87375 0 Loop time of 0.49343 on 1 procs for 416 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.87247667 -515.873745463 -515.873745463 Force two-norm initial, final = 0.707976 1.03633e-06 Force max component initial, final = 0.48437 6.90742e-07 Final line search alpha, max atom move = 1 6.90742e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42266 | 0.42266 | 0.42266 | 0.0 | 85.66 Neigh | 0.016654 | 0.016654 | 0.016654 | 0.0 | 3.38 Comm | 0.013913 | 0.013913 | 0.013913 | 0.0 | 2.82 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.08 Other | | 0.03973 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758734 -515.80956 -515.80956 152.45399 -473.38228 320.73549 610.00875 -515.80956 0 758800 -515.81085 -515.81085 18.227647 30.497256 4.1729365 20.012749 -515.81085 0 758900 -515.81086 -515.81086 1.6716783 0.58170962 3.4639498 0.96937534 -515.81086 0 759000 -515.81086 -515.81086 0.15485046 0.2773919 0.80473745 -0.61757799 -515.81086 0 759100 -515.81086 -515.81086 -0.21064876 0.57859916 0.14362061 -1.3541661 -515.81086 0 759200 -515.81086 -515.81086 -0.00078095179 0.00074168129 -0.00061729659 -0.0024672401 -515.81086 0 759300 -515.81086 -515.81086 0.00028741554 0.00011299535 0.00041713684 0.00033211442 -515.81086 0 759400 -515.81086 -515.81086 -8.3044868e-07 -1.1494028e-06 -1.4043147e-06 6.2371448e-08 -515.81086 0 759500 -515.81086 -515.81086 8.036767e-09 -1.5173778e-08 -5.6863116e-09 4.4970391e-08 -515.81086 0 759600 -515.81086 -515.81086 -1.4638915e-08 -2.1944786e-08 -1.3333633e-08 -8.6383269e-09 -515.81086 0 759602 -515.81086 -515.81086 -1.3517406e-08 2.0425464e-09 -1.5771003e-08 -2.6823761e-08 -515.81086 0 Loop time of 0.990324 on 1 procs for 868 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.809564104 -515.810859422 -515.810859422 Force two-norm initial, final = 0.680205 2.68117e-11 Force max component initial, final = 0.481805 2.11841e-11 Final line search alpha, max atom move = 1 2.11841e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86202 | 0.86202 | 0.86202 | 0.0 | 87.04 Neigh | 0.019597 | 0.019597 | 0.019597 | 0.0 | 1.98 Comm | 0.027164 | 0.027164 | 0.027164 | 0.0 | 2.74 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.09 Other | | 0.0805 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759602 -515.74883 -515.74883 119.05823 -489.8778 266.24744 580.80504 -515.74883 0 759700 -515.74993 -515.74993 -0.5407423 -0.14042918 -1.2961469 -0.18565088 -515.74993 0 759800 -515.74993 -515.74993 0.034007858 -0.035665743 -0.15799449 0.29568381 -515.74993 0 759900 -515.74993 -515.74993 0.0038121039 -0.0058277925 0.0094014784 0.0078626258 -515.74993 0 760000 -515.74993 -515.74993 -0.00033229887 -0.00049014015 -0.00017068347 -0.00033607299 -515.74993 0 760100 -515.74993 -515.74993 4.3393066e-08 9.7648732e-09 7.0711851e-08 4.9702475e-08 -515.74993 0 760161 -515.74993 -515.74993 6.5762361e-09 3.5876233e-09 3.7750309e-09 1.2366054e-08 -515.74993 0 Loop time of 0.638329 on 1 procs for 559 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.748830225 -515.749934495 -515.749934495 Force two-norm initial, final = 0.652958 1.23345e-11 Force max component initial, final = 0.458785 9.76698e-12 Final line search alpha, max atom move = 1 9.76698e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55634 | 0.55634 | 0.55634 | 0.0 | 87.16 Neigh | 0.01167 | 0.01167 | 0.01167 | 0.0 | 1.83 Comm | 0.017487 | 0.017487 | 0.017487 | 0.0 | 2.74 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.09 Other | | 0.05215 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760161 -515.69563 -515.69563 90.865163 -402.35143 163.43819 511.50874 -515.69563 0 760200 -515.69635 -515.69635 -2.8637886 1.4989254 -5.572845 -4.5174462 -515.69635 0 760300 -515.69638 -515.69638 -0.20955952 -1.0984795 0.079575701 0.39022518 -515.69638 0 760400 -515.69638 -515.69638 0.036924142 0.12636545 0.13333693 -0.14892996 -515.69638 0 760500 -515.69638 -515.69638 -0.0013074355 -0.0011665888 -0.0012977845 -0.0014579332 -515.69638 0 760600 -515.69638 -515.69638 5.7212453e-08 1.4585816e-07 4.4255794e-07 -4.1677875e-07 -515.69638 0 760700 -515.69638 -515.69638 8.6018208e-09 -7.0830867e-09 3.1663453e-08 1.2250962e-09 -515.69638 0 760701 -515.69638 -515.69638 -1.5235129e-08 -7.299375e-08 -1.2541013e-08 3.9829377e-08 -515.69638 0 Loop time of 0.621263 on 1 procs for 540 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.695626159 -515.696384052 -515.696384052 Force two-norm initial, final = 0.54341 6.72826e-11 Force max component initial, final = 0.404082 5.76766e-11 Final line search alpha, max atom move = 1 5.76766e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54061 | 0.54061 | 0.54061 | 0.0 | 87.02 Neigh | 0.012663 | 0.012663 | 0.012663 | 0.0 | 2.04 Comm | 0.017074 | 0.017074 | 0.017074 | 0.0 | 2.75 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.08 Other | | 0.05026 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760701 -515.65375 -515.65375 97.267535 -230.50984 97.742385 424.57006 -515.65375 0 760800 -515.65417 -515.65417 1.5219588 2.8975249 -0.46417045 2.1325219 -515.65417 0 760900 -515.65418 -515.65418 -0.018842814 -0.018735247 -0.023983001 -0.013810195 -515.65418 0 760992 -515.65418 -515.65418 -0.025527936 -0.024813517 -0.036956687 -0.014813605 -515.65418 0 Loop time of 0.340694 on 1 procs for 291 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.653748323 -515.6541758 -515.6541758 Force two-norm initial, final = 0.398636 4.42519e-05 Force max component initial, final = 0.335425 2.91986e-05 Final line search alpha, max atom move = 1 2.91986e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28881 | 0.28881 | 0.28881 | 0.0 | 84.77 Neigh | 0.015182 | 0.015182 | 0.015182 | 0.0 | 4.46 Comm | 0.0096929 | 0.0096929 | 0.0096929 | 0.0 | 2.85 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.09 Other | | 0.02667 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760992 -515.62524 -515.62524 62.269394 -73.282568 -3.5269417 263.61769 -515.62524 0 761000 -515.62533 -515.62533 64.701943 18.652827 115.50179 59.951211 -515.62533 0 761100 -515.62539 -515.62539 -0.27473437 -2.2512706 2.6739028 -1.2468353 -515.62539 0 761200 -515.62539 -515.62539 0.85373584 -0.35410889 1.2682547 1.6470617 -515.62539 0 761300 -515.62539 -515.62539 -1.8523005 -0.94207748 -2.3958112 -2.2190128 -515.62539 0 761400 -515.62539 -515.62539 -0.089888751 -0.10016709 -0.049633975 -0.11986518 -515.62539 0 761485 -515.62539 -515.62539 -0.1324532 -0.13796556 -0.13388861 -0.12550542 -515.62539 0 Loop time of 0.558359 on 1 procs for 493 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.625239939 -515.62538893 -515.62538893 Force two-norm initial, final = 0.220524 0.000199475 Force max component initial, final = 0.208283 0.000109015 Final line search alpha, max atom move = 1 0.000109015 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48321 | 0.48321 | 0.48321 | 0.0 | 86.54 Neigh | 0.013975 | 0.013975 | 0.013975 | 0.0 | 2.50 Comm | 0.015449 | 0.015449 | 0.015449 | 0.0 | 2.77 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.08 Other | | 0.04517 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761485 -515.61133 -515.61133 35.166213 85.991203 -70.466416 89.973853 -515.61133 0 761500 -515.61134 -515.61134 -0.78544916 2.3582792 -4.5867785 -0.12784816 -515.61134 0 761600 -515.61134 -515.61134 -1.181191 -1.3488427 -1.1926086 -1.0021217 -515.61134 0 761700 -515.61134 -515.61134 -0.65206626 -0.8511919 -0.073414634 -1.0315922 -515.61134 0 761800 -515.61134 -515.61134 -0.47497534 -0.74518564 -0.3642052 -0.3155352 -515.61134 0 761900 -515.61134 -515.61134 0.23043626 0.3099138 0.49747408 -0.1160791 -515.61134 0 762000 -515.61134 -515.61134 0.01984203 0.031209282 0.0096939206 0.018622889 -515.61134 0 762024 -515.61134 -515.61134 -0.0081118068 -0.0081117334 -0.0052452928 -0.010978394 -515.61134 0 Loop time of 0.570577 on 1 procs for 539 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.611326951 -515.611341631 -515.611341631 Force two-norm initial, final = 0.113757 1.21108e-05 Force max component initial, final = 0.071092 8.6744e-06 Final line search alpha, max atom move = 1 8.6744e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50515 | 0.50515 | 0.50515 | 0.0 | 88.53 Neigh | 0.002789 | 0.002789 | 0.002789 | 0.0 | 0.49 Comm | 0.016196 | 0.016196 | 0.016196 | 0.0 | 2.84 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.09 Other | | 0.04581 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762024 -515.61228 -515.61228 -25.206608 190.62235 -105.05511 -161.18706 -515.61228 0 762100 -515.61243 -515.61243 -3.0346598 -4.0780427 -4.511745 -0.51419165 -515.61243 0 762200 -515.61244 -515.61244 1.0706447 0.97856959 1.2837134 0.94965118 -515.61244 0 762300 -515.61244 -515.61244 0.0013172627 0.015789834 0.017966363 -0.029804408 -515.61244 0 762400 -515.61244 -515.61244 -7.3217817e-06 -3.7959892e-05 2.568556e-05 -9.6910126e-06 -515.61244 0 762500 -515.61244 -515.61244 2.1830488e-08 -2.8463692e-08 4.1818593e-08 5.2136562e-08 -515.61244 0 762527 -515.61244 -515.61244 -2.0435238e-08 -2.6415416e-08 6.2884998e-09 -4.1178798e-08 -515.61244 0 Loop time of 0.551991 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.612281076 -515.612435079 -515.612435079 Force two-norm initial, final = 0.2203 3.92067e-11 Force max component initial, final = 0.150621 3.25387e-11 Final line search alpha, max atom move = 1 3.25387e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47847 | 0.47847 | 0.47847 | 0.0 | 86.68 Neigh | 0.013969 | 0.013969 | 0.013969 | 0.0 | 2.53 Comm | 0.015429 | 0.015429 | 0.015429 | 0.0 | 2.80 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.09 Other | | 0.04355 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762527 -515.6288 -515.6288 -51.866856 282.77497 -130.04976 -308.32577 -515.6288 0 762600 -515.62923 -515.62923 -34.405318 -53.544969 -43.103021 -6.5679625 -515.62923 0 762700 -515.62924 -515.62924 -4.9021976 -9.0778102 -8.1396203 2.5108376 -515.62924 0 762800 -515.62924 -515.62924 -1.2958326 -0.75682578 -0.8592197 -2.2714524 -515.62924 0 762900 -515.62924 -515.62924 -0.11546926 -0.11932834 -0.120631 -0.10644844 -515.62924 0 763000 -515.62924 -515.62924 0.024379868 0.024790426 0.03942366 0.0089255173 -515.62924 0 763100 -515.62924 -515.62924 0.015416313 0.016061983 0.014426049 0.015760907 -515.62924 0 763200 -515.62924 -515.62924 0.00044635951 0.00030497529 0.0015125247 -0.0004784215 -515.62924 0 763300 -515.62924 -515.62924 -9.8399378e-07 -1.6031635e-05 -1.2002008e-05 2.5081662e-05 -515.62924 0 763400 -515.62924 -515.62924 -8.5294311e-08 -1.1436892e-07 2.0773736e-07 -3.4925138e-07 -515.62924 0 763500 -515.62924 -515.62924 2.7464067e-08 2.5669607e-08 4.1882547e-08 1.4840047e-08 -515.62924 0 763518 -515.62924 -515.62924 1.0416646e-08 1.3677008e-08 6.6338066e-09 1.0939124e-08 -515.62924 0 Loop time of 1.13378 on 1 procs for 991 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.628795853 -515.629242949 -515.629242949 Force two-norm initial, final = 0.357644 1.58299e-11 Force max component initial, final = 0.243619 1.08046e-11 Final line search alpha, max atom move = 1 1.08046e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96826 | 0.96826 | 0.96826 | 0.0 | 85.40 Neigh | 0.042441 | 0.042441 | 0.042441 | 0.0 | 3.74 Comm | 0.031934 | 0.031934 | 0.031934 | 0.0 | 2.82 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.09 Other | | 0.08993 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763518 -515.66032 -515.66032 -84.379019 375.15607 -176.6734 -451.61973 -515.66032 0 763600 -515.66117 -515.66117 9.9905653 15.450256 9.6048474 4.9165926 -515.66117 0 763700 -515.66118 -515.66118 1.4462542 2.9258703 -2.3293011 3.7421934 -515.66118 0 763800 -515.66118 -515.66118 -1.3568324 -3.6467078 -0.86201782 0.43822848 -515.66118 0 763900 -515.66118 -515.66118 -0.20756161 0.20435317 -0.39409927 -0.43293874 -515.66118 0 764000 -515.66118 -515.66118 0.0039387282 0.0060664139 0.0062259558 -0.00047618521 -515.66118 0 764100 -515.66118 -515.66118 -8.5392509e-05 -0.001752327 -0.00077236905 0.0022685185 -515.66118 0 764200 -515.66118 -515.66118 2.0536173e-05 8.3658206e-05 0.0010986857 -0.0011207354 -515.66118 0 764223 -515.66118 -515.66118 -2.5995578e-07 1.1264938e-05 -1.4876228e-05 2.831423e-06 -515.66118 0 Loop time of 0.851325 on 1 procs for 705 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.660320933 -515.661176823 -515.661176823 Force two-norm initial, final = 0.499629 1.29253e-07 Force max component initial, final = 0.35681 2.96175e-08 Final line search alpha, max atom move = 1 2.96175e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73444 | 0.73444 | 0.73444 | 0.0 | 86.27 Neigh | 0.025355 | 0.025355 | 0.025355 | 0.0 | 2.98 Comm | 0.023358 | 0.023358 | 0.023358 | 0.0 | 2.74 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.08 Other | | 0.06736 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764223 -515.7022 -515.7022 -111.87076 489.52752 -260.4548 -564.68501 -515.7022 0 764300 -515.70341 -515.70341 -6.5066399 -22.400163 -8.3041409 11.184384 -515.70341 0 764400 -515.70345 -515.70345 -0.86092757 2.1553664 -0.20915597 -4.5289931 -515.70345 0 764500 -515.70345 -515.70345 -1.1214088 0.507518 -2.2321489 -1.6395956 -515.70345 0 764600 -515.70346 -515.70346 -0.96592067 -0.29930451 -0.13029303 -2.4681645 -515.70346 0 764700 -515.70346 -515.70346 -0.39106701 -1.9709647 0.50668621 0.29107752 -515.70346 0 764800 -515.70346 -515.70346 0.12157562 0.1076388 0.0903212 0.16676687 -515.70346 0 764900 -515.70346 -515.70346 -0.014480925 0.0015573971 -0.026198783 -0.018801389 -515.70346 0 765000 -515.70346 -515.70346 -2.9098291e-05 4.6741619e-06 -5.3536462e-05 -3.8432574e-05 -515.70346 0 765100 -515.70346 -515.70346 2.9461846e-08 4.5253451e-08 1.8975754e-08 2.4156333e-08 -515.70346 0 765164 -515.70346 -515.70346 1.6518088e-09 1.4235834e-08 -1.5014939e-08 5.7345309e-09 -515.70346 0 Loop time of 1.11374 on 1 procs for 941 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70220329 -515.703455411 -515.703455411 Force two-norm initial, final = 0.641863 2.33446e-11 Force max component initial, final = 0.446092 1.1861e-11 Final line search alpha, max atom move = 1 1.1861e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95876 | 0.95876 | 0.95876 | 0.0 | 86.08 Neigh | 0.032844 | 0.032844 | 0.032844 | 0.0 | 2.95 Comm | 0.031097 | 0.031097 | 0.031097 | 0.0 | 2.79 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.09 Other | | 0.08989 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765164 -515.75 -515.75 -111.61841 489.73777 -275.83238 -548.76061 -515.75 0 765200 -515.75127 -515.75127 88.691376 185.67717 88.450169 -8.0532145 -515.75127 0 765300 -515.7514 -515.7514 -0.69687712 0.29528637 -1.3623384 -1.0235793 -515.7514 0 765400 -515.7514 -515.7514 -0.34625037 -0.3160326 -0.39084402 -0.33187448 -515.7514 0 765500 -515.7514 -515.7514 -0.05096037 -0.061547839 -0.030711675 -0.060621595 -515.7514 0 765600 -515.7514 -515.7514 4.0406347e-06 4.9217445e-06 -3.5532905e-06 1.075345e-05 -515.7514 0 765695 -515.7514 -515.7514 9.8664676e-08 9.7830961e-08 7.3010928e-08 1.2515214e-07 -515.7514 0 Loop time of 0.654996 on 1 procs for 531 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.749996702 -515.75140026 -515.75140026 Force two-norm initial, final = 0.638639 1.43974e-10 Force max component initial, final = 0.433451 9.88672e-11 Final line search alpha, max atom move = 1 9.88672e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54409 | 0.54409 | 0.54409 | 0.0 | 83.07 Neigh | 0.039608 | 0.039608 | 0.039608 | 0.0 | 6.05 Comm | 0.019096 | 0.019096 | 0.019096 | 0.0 | 2.92 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.08 Other | | 0.05156 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765695 -515.79718 -515.79718 -83.75289 562.9358 -321.82415 -492.37032 -515.79718 0 765700 -515.79791 -515.79791 -138.71161 -82.839266 -357.89035 24.594799 -515.79791 0 765800 -515.7983 -515.7983 21.871742 10.707219 29.003369 25.904639 -515.7983 0 765900 -515.7983 -515.7983 -5.0406944 -9.37924 -7.1344656 1.3916224 -515.7983 0 766000 -515.7983 -515.7983 0.026193159 0.015369886 0.11553143 -0.052321836 -515.7983 0 766100 -515.7983 -515.7983 -0.00026190636 0.0071147438 0.0042003957 -0.012100859 -515.7983 0 766200 -515.7983 -515.7983 1.7594692e-06 2.2433471e-06 1.4711908e-06 1.5638698e-06 -515.7983 0 766275 -515.7983 -515.7983 2.2778612e-08 -4.9727891e-08 -9.1241697e-08 2.0930542e-07 -515.7983 0 Loop time of 0.776348 on 1 procs for 580 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.797179602 -515.798304582 -515.798304582 Force two-norm initial, final = 0.657567 1.87347e-10 Force max component initial, final = 0.444578 1.65322e-10 Final line search alpha, max atom move = 1 1.65322e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66551 | 0.66551 | 0.66551 | 0.0 | 85.72 Neigh | 0.036166 | 0.036166 | 0.036166 | 0.0 | 4.66 Comm | 0.019059 | 0.019059 | 0.019059 | 0.0 | 2.45 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.08 Other | | 0.0549 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766275 -515.83249 -515.83249 -103.49908 482.64602 -420.19058 -372.9527 -515.83249 0 766300 -515.83308 -515.83308 -10.45341 0.55620615 -7.6341261 -24.282311 -515.83308 0 766400 -515.83318 -515.83318 6.8221619 9.7956327 11.151117 -0.48026427 -515.83318 0 766500 -515.83318 -515.83318 1.5824127 0.92858102 4.7486338 -0.92997658 -515.83318 0 766600 -515.83318 -515.83318 1.3879265 2.5126133 -0.38197693 2.0331432 -515.83318 0 766700 -515.83318 -515.83318 0.010530283 0.15335755 -0.030733313 -0.091033391 -515.83318 0 766800 -515.83318 -515.83318 0.0068122725 0.0071561111 0.0061666779 0.0071140286 -515.83318 0 766900 -515.83318 -515.83318 8.586957e-05 -0.00013155871 0.00021050697 0.00017866045 -515.83318 0 767000 -515.83318 -515.83318 -2.4898892e-05 -2.5935594e-05 -2.272458e-05 -2.6036501e-05 -515.83318 0 767029 -515.83318 -515.83318 8.2007143e-05 8.320799e-05 8.4404204e-05 7.8409236e-05 -515.83318 0 Loop time of 0.936498 on 1 procs for 754 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.832487983 -515.83318081 -515.83318081 Force two-norm initial, final = 0.594172 1.12481e-07 Force max component initial, final = 0.381125 6.66558e-08 Final line search alpha, max atom move = 1 6.66558e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78984 | 0.78984 | 0.78984 | 0.0 | 84.34 Neigh | 0.038838 | 0.038838 | 0.038838 | 0.0 | 4.15 Comm | 0.025976 | 0.025976 | 0.025976 | 0.0 | 2.77 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.08 Other | | 0.08096 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767029 -515.84582 -515.84582 -41.217104 454.6737 -440.35773 -137.96728 -515.84582 0 767100 -515.84599 -515.84599 -8.9169571 -10.063657 -11.132958 -5.5542568 -515.84599 0 767200 -515.84599 -515.84599 0.082237953 -0.034302836 0.19576945 0.085247243 -515.84599 0 767300 -515.84599 -515.84599 0.17703567 -0.16238415 -0.13904339 0.83253454 -515.84599 0 767400 -515.84599 -515.84599 0.00029759102 0.0086471969 -0.0024020281 -0.0053523958 -515.84599 0 767500 -515.84599 -515.84599 -0.00020728863 0.00054982087 0.0059644252 -0.007136112 -515.84599 0 767600 -515.84599 -515.84599 -3.0675113e-05 -3.3466495e-05 -2.4174677e-05 -3.4384167e-05 -515.84599 0 767700 -515.84599 -515.84599 -6.228106e-07 -8.6500199e-07 -3.6069793e-07 -6.4273188e-07 -515.84599 0 767800 -515.84599 -515.84599 3.5992208e-09 2.953346e-09 2.5865836e-09 5.2577326e-09 -515.84599 0 767900 -515.84599 -515.84599 4.8834062e-09 8.2430754e-09 5.4001835e-09 1.0069597e-09 -515.84599 0 768000 -515.84599 -515.84599 7.7848092e-09 4.0721902e-09 8.0228176e-09 1.125942e-08 -515.84599 0 768049 -515.84599 -515.84599 3.397465e-10 -3.4067369e-10 8.1627747e-11 1.2782854e-09 -515.84599 0 Loop time of 1.37594 on 1 procs for 1020 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.845817173 -515.845994871 -515.845994871 Force two-norm initial, final = 0.513284 1.5423e-12 Force max component initial, final = 0.358998 1.00933e-12 Final line search alpha, max atom move = 1 1.00933e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1871 | 1.1871 | 1.1871 | 0.0 | 86.27 Neigh | 0.020068 | 0.020068 | 0.020068 | 0.0 | 1.46 Comm | 0.040057 | 0.040057 | 0.040057 | 0.0 | 2.91 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.08 Other | | 0.1275 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768049 -515.8287 -515.8287 30.174572 364.04259 -436.7145 163.19563 -515.8287 0 768100 -515.82892 -515.82892 -0.64749831 0.59196021 -0.80133649 -1.7331187 -515.82892 0 768200 -515.82893 -515.82893 1.0238991 -2.4473717 4.370888 1.1481809 -515.82893 0 768300 -515.82893 -515.82893 0.78663505 2.7735847 1.8103635 -2.224043 -515.82893 0 768400 -515.82893 -515.82893 -0.00020923869 -0.030076794 -0.038294781 0.067743859 -515.82893 0 768500 -515.82893 -515.82893 -1.9139263e-05 -0.0023945035 -0.00017095916 0.0025080449 -515.82893 0 768600 -515.82893 -515.82893 -0.00023385486 -0.00027369622 -0.00036743963 -6.0428723e-05 -515.82893 0 768700 -515.82893 -515.82893 -1.7427655e-06 -1.057234e-06 -2.4254481e-06 -1.7456143e-06 -515.82893 0 768759 -515.82893 -515.82893 -1.583079e-08 -1.0134914e-08 -6.2455067e-09 -3.1111949e-08 -515.82893 0 Loop time of 0.825236 on 1 procs for 710 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.828704503 -515.82893144 -515.82893144 Force two-norm initial, final = 0.470657 3.28114e-11 Force max component initial, final = 0.344804 2.45631e-11 Final line search alpha, max atom move = 1 2.45631e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72045 | 0.72045 | 0.72045 | 0.0 | 87.30 Neigh | 0.013453 | 0.013453 | 0.013453 | 0.0 | 1.63 Comm | 0.02272 | 0.02272 | 0.02272 | 0.0 | 2.75 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.09 Other | | 0.06778 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768759 -515.77736 -515.77736 103.45813 158.17237 -401.72539 553.92742 -515.77736 0 768800 -515.77858 -515.77858 -33.140252 -76.630489 19.326813 -42.117079 -515.77858 0 768900 -515.77869 -515.77869 9.0358427 8.3292334 1.1990288 17.579266 -515.77869 0 769000 -515.77869 -515.77869 2.6934713 2.6026802 5.4728634 0.0048702749 -515.77869 0 769100 -515.77869 -515.77869 2.2333164 2.2361431 2.8729344 1.5908717 -515.77869 0 769200 -515.77869 -515.77869 -0.8737138 -1.8374994 0.13495351 -0.91859554 -515.77869 0 769300 -515.77869 -515.77869 0.0020819565 -0.0024121247 0.0090697936 -0.00041179935 -515.77869 0 769400 -515.77869 -515.77869 2.7608236e-06 -2.9460072e-06 4.6483936e-06 6.5800844e-06 -515.77869 0 769500 -515.77869 -515.77869 -6.951562e-08 1.1974086e-07 -8.203064e-07 4.9201868e-07 -515.77869 0 769600 -515.77869 -515.77869 -5.9187542e-09 -1.1363268e-08 -6.0478008e-09 -3.4519389e-10 -515.77869 0 769641 -515.77869 -515.77869 2.8483961e-09 2.7293343e-09 -2.1442705e-09 7.9601243e-09 -515.77869 0 Loop time of 1.21402 on 1 procs for 882 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.777359531 -515.778692311 -515.778692311 Force two-norm initial, final = 0.57642 7.87764e-12 Force max component initial, final = 0.437366 6.28421e-12 Final line search alpha, max atom move = 1 6.28421e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 85.18 Neigh | 0.049799 | 0.049799 | 0.049799 | 0.0 | 4.10 Comm | 0.029913 | 0.029913 | 0.029913 | 0.0 | 2.46 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.07 Other | | 0.0992 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769641 -515.6957 -515.6957 222.11888 45.925126 -358.84488 979.2764 -515.6957 0 769700 -515.69926 -515.69926 -9.8782928 -23.230479 -9.9412264 3.5368268 -515.69926 0 769800 -515.69933 -515.69933 -8.2049668 -22.867472 5.792127 -7.5395553 -515.69933 0 769900 -515.69934 -515.69934 0.54197717 0.25445807 2.6344913 -1.2630179 -515.69934 0 770000 -515.69934 -515.69934 0.11467621 1.0611852 0.37887563 -1.0960321 -515.69934 0 770100 -515.69934 -515.69934 0.021598274 0.026266106 0.013227379 0.025301336 -515.69934 0 770200 -515.69934 -515.69934 0.010847154 0.023126051 0.00016083823 0.0092545737 -515.69934 0 770300 -515.69934 -515.69934 0.0015084726 0.00058629242 0.0021269161 0.0018122092 -515.69934 0 770400 -515.69934 -515.69934 3.3842334e-06 5.1587254e-06 3.2452998e-06 1.7486749e-06 -515.69934 0 770500 -515.69934 -515.69934 4.3457002e-09 8.3077422e-09 5.8901789e-09 -1.1608206e-09 -515.69934 0 770516 -515.69934 -515.69934 3.3940633e-08 3.8212362e-08 3.0414374e-08 3.3195164e-08 -515.69934 0 Loop time of 1.09167 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.695704527 -515.699338276 -515.699338276 Force two-norm initial, final = 0.865496 4.85406e-11 Force max component initial, final = 0.773314 3.01847e-11 Final line search alpha, max atom move = 1 3.01847e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91778 | 0.91778 | 0.91778 | 0.0 | 84.07 Neigh | 0.052415 | 0.052415 | 0.052415 | 0.0 | 4.80 Comm | 0.031566 | 0.031566 | 0.031566 | 0.0 | 2.89 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.08 Other | | 0.08881 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770516 -515.59201 -515.59201 248.76441 -107.27928 -353.17573 1206.7483 -515.59201 0 770600 -515.59799 -515.59799 -44.973081 -67.986677 -74.205866 7.273299 -515.59799 0 770700 -515.59807 -515.59807 0.72741595 0.61829437 0.83727484 0.72667864 -515.59807 0 770800 -515.59807 -515.59807 -0.35593903 -0.13773733 0.21197312 -1.1420529 -515.59807 0 770900 -515.59807 -515.59807 -0.037209981 -0.008039876 -0.035742977 -0.067847091 -515.59807 0 771000 -515.59807 -515.59807 7.2661785e-05 7.5598352e-05 1.2052821e-05 0.00013033418 -515.59807 0 771008 -515.59807 -515.59807 1.494549e-05 0.00066617635 -5.4069114e-05 -0.00056727077 -515.59807 0 Loop time of 0.610901 on 1 procs for 492 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.592006097 -515.598069517 -515.598069517 Force two-norm initial, final = 1.05531 7.43791e-07 Force max component initial, final = 0.953182 5.26427e-07 Final line search alpha, max atom move = 1 5.26427e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50406 | 0.50406 | 0.50406 | 0.0 | 82.51 Neigh | 0.040263 | 0.040263 | 0.040263 | 0.0 | 6.59 Comm | 0.018121 | 0.018121 | 0.018121 | 0.0 | 2.97 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.08 Other | | 0.04788 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771008 -515.47652 -515.47652 388.64758 -85.722507 -232.8791 1484.5443 -515.47652 0 771100 -515.48499 -515.48499 -37.375533 -70.320888 -3.7529577 -38.052753 -515.48499 0 771200 -515.48508 -515.48508 -3.2005456 -3.9748834 -2.4571688 -3.1695847 -515.48508 0 771300 -515.48508 -515.48508 -1.3771256 -1.6671573 -1.7544725 -0.70974689 -515.48508 0 771400 -515.48508 -515.48508 3.2530329 3.0201033 1.6418767 5.0971188 -515.48508 0 771500 -515.48508 -515.48508 -0.46749751 2.2831698 -0.13703406 -3.5486283 -515.48508 0 771600 -515.48508 -515.48508 0.16593849 0.40410354 0.15164709 -0.057935167 -515.48508 0 771700 -515.48508 -515.48508 0.086940005 0.15503492 0.086788623 0.018996474 -515.48508 0 771800 -515.48508 -515.48508 0.0009691069 -0.0050828117 -0.0018047898 0.0097949222 -515.48508 0 771900 -515.48508 -515.48508 0.0029885527 0.0028842606 0.0032982501 0.0027831473 -515.48508 0 772000 -515.48508 -515.48508 0.00077474731 0.0007810864 0.0007908243 0.00075233123 -515.48508 0 772100 -515.48508 -515.48508 -5.6676689e-05 -5.840577e-05 -5.7849627e-05 -5.3774669e-05 -515.48508 0 772200 -515.48508 -515.48508 8.9381707e-09 -1.0149689e-08 -9.5172128e-10 3.7915923e-08 -515.48508 0 772265 -515.48508 -515.48508 -6.8743154e-09 4.1914326e-09 -1.7461982e-08 -7.3523968e-09 -515.48508 0 Loop time of 1.60108 on 1 procs for 1257 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.476517789 -515.485084942 -515.485084942 Force two-norm initial, final = 1.25974 1.54686e-11 Force max component initial, final = 1.17297 1.38034e-11 Final line search alpha, max atom move = 1 1.38034e-11 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3792 | 1.3792 | 1.3792 | 0.0 | 86.14 Neigh | 0.05437 | 0.05437 | 0.05437 | 0.0 | 3.40 Comm | 0.041333 | 0.041333 | 0.041333 | 0.0 | 2.58 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.08 Other | | 0.1247 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772265 -515.36012 -515.36012 476.91449 -140.61286 -99.848309 1671.2046 -515.36012 0 772300 -515.3697 -515.3697 -0.93075777 -206.09973 -28.34784 231.65529 -515.3697 0 772400 -515.37023 -515.37023 7.1308876 14.081519 4.0418932 3.2692512 -515.37023 0 772500 -515.37024 -515.37024 -0.45953577 -0.12061556 -0.65000288 -0.60798888 -515.37024 0 772600 -515.37024 -515.37024 1.158634 2.1695168 0.4621759 0.84420931 -515.37024 0 772658 -515.37024 -515.37024 0.064178619 0.019125868 0.082150468 0.091259521 -515.37024 0 Loop time of 0.521631 on 1 procs for 393 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.360119029 -515.370242019 -515.370242019 Force two-norm initial, final = 1.40228 0.00012092 Force max component initial, final = 1.321 7.21239e-05 Final line search alpha, max atom move = 1 7.21239e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41705 | 0.41705 | 0.41705 | 0.0 | 79.95 Neigh | 0.053657 | 0.053657 | 0.053657 | 0.0 | 10.29 Comm | 0.015174 | 0.015174 | 0.015174 | 0.0 | 2.91 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.07 Other | | 0.0353 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772658 -515.25064 -515.25064 461.00897 -180.91272 -72.515204 1636.4548 -515.25064 0 772700 -515.25941 -515.25941 241.549 37.318117 149.29526 538.03364 -515.25941 0 772800 -515.25986 -515.25986 1.3533402 3.2666634 7.4580896 -6.6647324 -515.25986 0 772900 -515.25987 -515.25987 4.6821236 10.389606 6.029807 -2.3730423 -515.25987 0 773000 -515.25987 -515.25987 -0.16160016 -2.6134878 1.6091914 0.51949591 -515.25987 0 773100 -515.25987 -515.25987 0.92564454 1.6901916 1.0688012 0.017940774 -515.25987 0 773148 -515.25987 -515.25987 0.0046770065 0.089791804 0.085101181 -0.16086197 -515.25987 0 Loop time of 0.595654 on 1 procs for 490 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.250636182 -515.259873402 -515.259873402 Force two-norm initial, final = 1.37852 0.000166862 Force max component initial, final = 1.29418 0.000127199 Final line search alpha, max atom move = 1 0.000127199 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47391 | 0.47391 | 0.47391 | 0.0 | 79.56 Neigh | 0.059448 | 0.059448 | 0.059448 | 0.0 | 9.98 Comm | 0.018301 | 0.018301 | 0.018301 | 0.0 | 3.07 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.08 Other | | 0.04339 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773148 -515.14959 -515.14959 485.91328 -88.984152 -73.14962 1619.8736 -515.14959 0 773200 -515.1579 -515.1579 11.505401 -8.4718008 53.470109 -10.482104 -515.1579 0 773300 -515.15813 -515.15813 1.4427252 -2.1921831 -13.344647 19.865005 -515.15813 0 773400 -515.15814 -515.15814 -3.1019687 -1.2299229 -1.5509398 -6.5250433 -515.15814 0 773500 -515.15814 -515.15814 0.0023970779 0.079536435 0.099896936 -0.17224214 -515.15814 0 773600 -515.15814 -515.15814 -0.86946344 -0.23308038 -1.6110861 -0.76422384 -515.15814 0 773700 -515.15814 -515.15814 -0.056986451 -0.096325086 0.041144972 -0.11577924 -515.15814 0 773800 -515.15814 -515.15814 -0.022018916 -0.026364664 -0.055767788 0.016075705 -515.15814 0 773900 -515.15814 -515.15814 -0.00096296147 -0.00069372407 -0.00024955823 -0.0019456021 -515.15814 0 774000 -515.15814 -515.15814 -0.00018263785 -0.00031601977 -7.2514332e-05 -0.00015937944 -515.15814 0 774080 -515.15814 -515.15814 -1.8941342e-05 -2.0992332e-05 -3.2912301e-05 -2.9193924e-06 -515.15814 0 Loop time of 1.17925 on 1 procs for 932 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.14959377 -515.15813974 -515.15813974 Force two-norm initial, final = 1.35669 3.13042e-08 Force max component initial, final = 1.28156 2.6049e-08 Final line search alpha, max atom move = 1 2.6049e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95776 | 0.95776 | 0.95776 | 0.0 | 81.22 Neigh | 0.094448 | 0.094448 | 0.094448 | 0.0 | 8.01 Comm | 0.035505 | 0.035505 | 0.035505 | 0.0 | 3.01 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.08 Other | | 0.09044 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 178 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774080 -515.14518 -515.14518 92.630876 12.631378 -32.36781 297.62906 -515.14518 0 774100 -515.14532 -515.14532 15.133201 22.781541 -15.668158 38.286221 -515.14532 0 774200 -515.14536 -515.14536 1.5757723 2.2162631 0.96142386 1.54963 -515.14536 0 774300 -515.14536 -515.14536 0.049972453 0.12953494 0.021478845 -0.0010964304 -515.14536 0 774400 -515.14536 -515.14536 0.010545512 0.016223563 -0.013602883 0.029015857 -515.14536 0 774500 -515.14536 -515.14536 -0.00073158732 0.00084474034 -0.012128044 0.0090885413 -515.14536 0 774600 -515.14536 -515.14536 -0.00065514688 0.012267607 -0.018772309 0.0045392617 -515.14536 0 774700 -515.14536 -515.14536 -0.0025304243 -0.00071215871 -0.011813051 0.0049339365 -515.14536 0 774760 -515.14536 -515.14536 0.0034467014 0.011872773 0.00016172658 -0.0016943957 -515.14536 0 Loop time of 0.805195 on 1 procs for 680 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.14518225 -515.145362958 -515.145362958 Force two-norm initial, final = 0.242632 9.74844e-06 Force max component initial, final = 0.235562 9.39763e-06 Final line search alpha, max atom move = 1 9.39763e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69483 | 0.69483 | 0.69483 | 0.0 | 86.29 Neigh | 0.023698 | 0.023698 | 0.023698 | 0.0 | 2.94 Comm | 0.022074 | 0.022074 | 0.022074 | 0.0 | 2.74 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.08 Other | | 0.06378 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774760 -515.04914 -515.04914 436.40201 -95.202679 -115.57592 1519.9846 -515.04914 0 774800 -515.05619 -515.05619 73.474886 -32.584203 170.82579 82.183074 -515.05619 0 774900 -515.0564 -515.0564 0.79396696 3.2542286 -1.4215588 0.54923109 -515.0564 0 775000 -515.0564 -515.0564 -0.78447871 -1.8946801 -0.1470067 -0.31174934 -515.0564 0 775100 -515.0564 -515.0564 -0.107546 -0.4888787 0.71089908 -0.54465839 -515.0564 0 775200 -515.0564 -515.0564 -0.42796166 -0.49747964 -0.41044148 -0.37596386 -515.0564 0 775300 -515.0564 -515.0564 -0.094720314 -0.15498623 -0.10523009 -0.023944625 -515.0564 0 775400 -515.0564 -515.0564 0.00021711152 -0.00022016278 -0.0072311831 0.0081026804 -515.0564 0 775500 -515.0564 -515.0564 0.00016264026 -0.00020133612 1.1356507e-05 0.00067790039 -515.0564 0 775581 -515.0564 -515.0564 -2.1037185e-06 -2.3032388e-06 -2.4928668e-06 -1.51505e-06 -515.0564 0 Loop time of 0.935612 on 1 procs for 821 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.049135411 -515.056398322 -515.056398322 Force two-norm initial, final = 1.27414 5.96474e-09 Force max component initial, final = 1.2031 1.97385e-09 Final line search alpha, max atom move = 1 1.97385e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80233 | 0.80233 | 0.80233 | 0.0 | 85.76 Neigh | 0.029177 | 0.029177 | 0.029177 | 0.0 | 3.12 Comm | 0.026749 | 0.026749 | 0.026749 | 0.0 | 2.86 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.09 Other | | 0.07635 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775581 -514.97429 -514.97429 299.72285 -335.96555 -94.673074 1329.8072 -514.97429 0 775600 -514.97915 -514.97915 -230.17699 -198.90898 -337.59899 -154.02302 -514.97915 0 775700 -514.9796 -514.9796 -2.0188317 -1.510958 2.9471144 -7.4926513 -514.9796 0 775800 -514.97962 -514.97962 0.23894632 2.0762531 -0.051270849 -1.3081433 -514.97962 0 775900 -514.97962 -514.97962 1.1594214 2.5706402 0.67045277 0.23717118 -514.97962 0 776000 -514.97962 -514.97962 0.017034373 -0.25299823 0.22532193 0.078779422 -514.97962 0 776100 -514.97962 -514.97962 2.4205861e-05 -5.519419e-05 -0.00037382428 0.00050163605 -514.97962 0 776200 -514.97962 -514.97962 9.6448899e-08 3.3648288e-08 7.8093891e-08 1.7760452e-07 -514.97962 0 776289 -514.97962 -514.97962 -2.3326953e-08 -2.0372831e-08 -1.3673609e-08 -3.593442e-08 -514.97962 0 Loop time of 0.887922 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.974285323 -514.979617959 -514.979617959 Force two-norm initial, final = 1.14324 3.45868e-11 Force max component initial, final = 1.05293 2.84489e-11 Final line search alpha, max atom move = 1 2.84489e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73622 | 0.73622 | 0.73622 | 0.0 | 82.92 Neigh | 0.053164 | 0.053164 | 0.053164 | 0.0 | 5.99 Comm | 0.026283 | 0.026283 | 0.026283 | 0.0 | 2.96 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.09 Other | | 0.07133 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776289 -514.90984 -514.90984 227.97529 -315.32988 -111.22058 1110.4763 -514.90984 0 776300 -514.91311 -514.91311 35.684662 4.2410492 84.721812 18.091126 -514.91311 0 776400 -514.91365 -514.91365 -10.662957 -20.661965 17.306934 -28.633842 -514.91365 0 776500 -514.91366 -514.91366 1.2409069 1.6511473 1.6752773 0.39629616 -514.91366 0 776600 -514.91366 -514.91366 0.19361658 0.21225048 0.31183646 0.05676279 -514.91366 0 776700 -514.91366 -514.91366 -0.60199458 -0.5348892 -0.6392433 -0.63185123 -514.91366 0 776800 -514.91366 -514.91366 -0.80342959 -1.0460103 -0.81077644 -0.55350206 -514.91366 0 776900 -514.91366 -514.91366 -0.0087960961 -0.040560983 -0.018176526 0.032349221 -514.91366 0 777000 -514.91366 -514.91366 0.00044860829 0.0062608252 0.0076214319 -0.012536432 -514.91366 0 777100 -514.91366 -514.91366 1.8059289e-05 1.7295154e-05 1.9208387e-05 1.7674326e-05 -514.91366 0 777200 -514.91366 -514.91366 -5.3328525e-09 9.0283987e-08 -3.5507232e-07 2.4878977e-07 -514.91366 0 777240 -514.91366 -514.91366 -1.9484901e-08 -5.1120401e-10 -1.7867604e-08 -4.0075897e-08 -514.91366 0 Loop time of 1.13907 on 1 procs for 951 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.909838926 -514.913662967 -514.913662967 Force two-norm initial, final = 0.965487 3.59664e-11 Force max component initial, final = 0.879465 3.17351e-11 Final line search alpha, max atom move = 1 3.17351e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96547 | 0.96547 | 0.96547 | 0.0 | 84.76 Neigh | 0.045709 | 0.045709 | 0.045709 | 0.0 | 4.01 Comm | 0.032938 | 0.032938 | 0.032938 | 0.0 | 2.89 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.09 Other | | 0.09375 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777240 -514.85651 -514.85651 179.62015 -258.33805 -107.11566 904.31417 -514.85651 0 777300 -514.85906 -514.85906 -12.069872 -30.201098 -6.5921992 0.5836807 -514.85906 0 777400 -514.85908 -514.85908 3.1767721 4.0576168 3.1275203 2.345179 -514.85908 0 777500 -514.85908 -514.85908 0.56433763 -0.40555353 0.41496514 1.6836013 -514.85908 0 777600 -514.85908 -514.85908 -0.0081215078 0.0012532989 -0.0077478751 -0.017869947 -514.85908 0 777700 -514.85908 -514.85908 -0.01868203 -0.007703801 -0.038037669 -0.010304619 -514.85908 0 777800 -514.85908 -514.85908 -0.034641632 -0.038380221 -0.023691316 -0.041853358 -514.85908 0 777837 -514.85908 -514.85908 0.031830814 0.025967165 0.035202154 0.034323122 -514.85908 0 Loop time of 0.720109 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.856509791 -514.859081853 -514.859081853 Force two-norm initial, final = 0.788527 5.03204e-05 Force max component initial, final = 0.716322 2.78886e-05 Final line search alpha, max atom move = 1 2.78886e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60692 | 0.60692 | 0.60692 | 0.0 | 84.28 Neigh | 0.032195 | 0.032195 | 0.032195 | 0.0 | 4.47 Comm | 0.021121 | 0.021121 | 0.021121 | 0.0 | 2.93 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.09 Other | | 0.05911 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777837 -514.81517 -514.81517 145.83421 -185.2083 -85.909411 708.62033 -514.81517 0 777900 -514.81671 -514.81671 17.706243 13.667689 16.581182 22.869858 -514.81671 0 778000 -514.81673 -514.81673 0.96529156 1.3865219 1.1407595 0.36859328 -514.81673 0 778100 -514.81674 -514.81674 1.0070381 1.0640923 1.4566487 0.50037337 -514.81674 0 778200 -514.81674 -514.81674 -0.033835282 -0.029928369 -0.054128187 -0.017449289 -514.81674 0 778300 -514.81674 -514.81674 -0.0008301958 -0.001527121 -0.0017159994 0.00075253299 -514.81674 0 778400 -514.81674 -514.81674 -1.398932e-05 -1.0713672e-05 -1.0970517e-05 -2.0283771e-05 -514.81674 0 778500 -514.81674 -514.81674 1.2344371e-08 1.4486295e-08 4.4058881e-09 1.814093e-08 -514.81674 0 778571 -514.81674 -514.81674 5.2746027e-10 3.5948459e-09 1.7229832e-08 -1.9242297e-08 -514.81674 0 Loop time of 0.853964 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.815173965 -514.816735399 -514.816735399 Force two-norm initial, final = 0.614187 2.07689e-11 Force max component initial, final = 0.561396 1.52434e-11 Final line search alpha, max atom move = 1 1.52434e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71796 | 0.71796 | 0.71796 | 0.0 | 84.07 Neigh | 0.042891 | 0.042891 | 0.042891 | 0.0 | 5.02 Comm | 0.024606 | 0.024606 | 0.024606 | 0.0 | 2.88 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.08 Other | | 0.06768 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778571 -514.78625 -514.78625 103.83253 -115.00729 -71.13833 497.64321 -514.78625 0 778600 -514.78698 -514.78698 25.706406 1.0693925 36.57615 39.473675 -514.78698 0 778700 -514.78702 -514.78702 -0.49560063 -0.59442961 -1.5569344 0.66456212 -514.78702 0 778800 -514.78702 -514.78702 -0.053304917 0.07745701 -0.13387169 -0.10350007 -514.78702 0 778900 -514.78702 -514.78702 -0.034278577 0.022444486 -0.062863067 -0.062417151 -514.78702 0 778909 -514.78702 -514.78702 0.057180779 0.12610383 0.11345934 -0.06802083 -514.78702 0 Loop time of 0.421875 on 1 procs for 338 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.786250601 -514.787024168 -514.787024168 Force two-norm initial, final = 0.429688 0.000146285 Force max component initial, final = 0.394301 9.9929e-05 Final line search alpha, max atom move = 1 9.9929e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34699 | 0.34699 | 0.34699 | 0.0 | 82.25 Neigh | 0.028394 | 0.028394 | 0.028394 | 0.0 | 6.73 Comm | 0.012573 | 0.012573 | 0.012573 | 0.0 | 2.98 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.09 Other | | 0.03347 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778909 -514.76988 -514.76988 59.284645 -45.723325 -58.345592 281.92285 -514.76988 0 779000 -514.77013 -514.77013 0.96322535 0.93001787 0.78239756 1.1772606 -514.77013 0 779100 -514.77013 -514.77013 0.1217499 -0.89790089 0.49674896 0.76640161 -514.77013 0 779200 -514.77013 -514.77013 0.10254148 0.27828591 -0.4031088 0.43244733 -514.77013 0 779300 -514.77013 -514.77013 0.10857241 -0.49148087 0.073539382 0.74365872 -514.77013 0 779400 -514.77013 -514.77013 0.00013974523 -0.0013859727 -0.00054753779 0.0023527462 -514.77013 0 779500 -514.77013 -514.77013 1.5601336e-05 2.5583139e-05 5.1560439e-06 1.6064825e-05 -514.77013 0 779600 -514.77013 -514.77013 2.4441583e-07 5.3320364e-08 1.2009186e-07 5.5983527e-07 -514.77013 0 779700 -514.77013 -514.77013 -1.6338829e-10 1.5472796e-09 3.5039156e-10 -2.387836e-09 -514.77013 0 779705 -514.77013 -514.77013 -1.7981343e-09 -2.7458051e-09 -5.5395245e-09 2.8909266e-09 -514.77013 0 Loop time of 0.944864 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.769877957 -514.77013413 -514.77013413 Force two-norm initial, final = 0.243268 8.52013e-12 Force max component initial, final = 0.223397 4.38985e-12 Final line search alpha, max atom move = 1 4.38985e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81752 | 0.81752 | 0.81752 | 0.0 | 86.52 Neigh | 0.01973 | 0.01973 | 0.01973 | 0.0 | 2.09 Comm | 0.026624 | 0.026624 | 0.026624 | 0.0 | 2.82 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.09 Other | | 0.07996 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779705 -514.76611 -514.76611 13.818723 22.323463 -46.974201 66.106907 -514.76611 0 779800 -514.76614 -514.76614 0.85897781 1.5173984 0.38382472 0.67571029 -514.76614 0 779900 -514.76614 -514.76614 -0.33701658 0.18056695 0.14665428 -1.338271 -514.76614 0 780000 -514.76614 -514.76614 0.14393941 -0.17531265 -0.067086723 0.67421762 -514.76614 0 780100 -514.76614 -514.76614 0.13387324 -0.17085867 0.14852416 0.42395424 -514.76614 0 780200 -514.76614 -514.76614 0.0030334174 0.003235808 0.0023659845 0.0034984597 -514.76614 0 780300 -514.76614 -514.76614 2.1201909e-05 -4.6390864e-05 0.00013434093 -2.4344337e-05 -514.76614 0 780400 -514.76614 -514.76614 -1.6114175e-06 1.2070095e-06 -1.2342992e-06 -4.8069627e-06 -514.76614 0 780500 -514.76614 -514.76614 -2.4894291e-08 6.0278021e-08 -1.2161437e-07 -1.3346527e-08 -514.76614 0 780600 -514.76614 -514.76614 3.0592481e-09 2.8311795e-10 7.1008243e-10 8.1845439e-09 -514.76614 0 780664 -514.76614 -514.76614 1.2821273e-09 -1.9508419e-09 2.7004497e-09 3.0967742e-09 -514.76614 0 Loop time of 1.09427 on 1 procs for 959 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.766112092 -514.766136211 -514.766136211 Force two-norm initial, final = 0.0706478 3.86796e-12 Force max component initial, final = 0.0523862 2.45401e-12 Final line search alpha, max atom move = 1 2.45401e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96472 | 0.96472 | 0.96472 | 0.0 | 88.16 Neigh | 0.0036519 | 0.0036519 | 0.0036519 | 0.0 | 0.33 Comm | 0.030062 | 0.030062 | 0.030062 | 0.0 | 2.75 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.09 Other | | 0.09467 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780664 -514.77496 -514.77496 -30.725641 89.957852 -35.857789 -146.27699 -514.77496 0 780700 -514.77503 -514.77503 -2.0928979 -20.071997 4.5291748 9.2641285 -514.77503 0 780800 -514.77503 -514.77503 1.7653092 0.46564789 1.9485978 2.881682 -514.77503 0 780900 -514.77504 -514.77504 0.38653143 1.5051368 -1.4004893 1.0549467 -514.77504 0 781000 -514.77504 -514.77504 -0.9712183 -0.58636576 -1.4538821 -0.87340708 -514.77504 0 781100 -514.77504 -514.77504 -0.39603286 -0.87569006 -0.18041513 -0.13199338 -514.77504 0 781200 -514.77504 -514.77504 0.0097787307 0.0099042626 0.011342823 0.0080891064 -514.77504 0 781236 -514.77504 -514.77504 -0.00084614832 -0.0030059876 -0.00077652089 0.0012440635 -514.77504 0 Loop time of 0.64789 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.774956381 -514.77503525 -514.77503525 Force two-norm initial, final = 0.145089 3.52135e-06 Force max component initial, final = 0.115918 2.38196e-06 Final line search alpha, max atom move = 1 2.38196e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56743 | 0.56743 | 0.56743 | 0.0 | 87.58 Neigh | 0.0075855 | 0.0075855 | 0.0075855 | 0.0 | 1.17 Comm | 0.017766 | 0.017766 | 0.017766 | 0.0 | 2.74 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.09 Other | | 0.05442 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781236 -514.79637 -514.79637 -72.802081 157.64297 -24.323301 -351.72591 -514.79637 0 781300 -514.79678 -514.79678 3.4092825 0.77244831 5.1459423 4.3094568 -514.79678 0 781400 -514.79678 -514.79678 -0.91784703 0.4162522 -3.0659479 -0.10384543 -514.79678 0 781500 -514.79678 -514.79678 -0.027721929 -0.0036991401 -0.054096249 -0.025370397 -514.79678 0 781600 -514.79678 -514.79678 0.0017021671 0.07478206 -0.072373747 0.0026981884 -514.79678 0 781697 -514.79678 -514.79678 -8.116634e-06 -1.2662719e-05 -5.2511613e-06 -6.4360218e-06 -514.79678 0 Loop time of 0.620778 on 1 procs for 461 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.796368404 -514.79678041 -514.79678041 Force two-norm initial, final = 0.320351 7.04708e-08 Force max component initial, final = 0.27872 1.58252e-08 Final line search alpha, max atom move = 1 1.58252e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51007 | 0.51007 | 0.51007 | 0.0 | 82.17 Neigh | 0.008985 | 0.008985 | 0.008985 | 0.0 | 1.45 Comm | 0.015359 | 0.015359 | 0.015359 | 0.0 | 2.47 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.08 Other | | 0.08581 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781697 -514.83023 -514.83023 -110.78195 225.92283 -11.553439 -546.71524 -514.83023 0 781700 -514.83049 -514.83049 -95.446646 -800.51317 245.49363 268.6796 -514.83049 0 781800 -514.83124 -514.83124 -6.1638442 -1.497843 -7.961062 -9.0326276 -514.83124 0 781900 -514.83124 -514.83124 0.057324596 0.26265536 0.47739785 -0.56807942 -514.83124 0 782000 -514.83124 -514.83124 0.0093919981 0.038846557 -0.0077961261 -0.0028744366 -514.83124 0 782100 -514.83124 -514.83124 -0.0065277708 -0.0024071566 -0.010600131 -0.0065760243 -514.83124 0 782200 -514.83124 -514.83124 -4.7948279e-06 -6.3103538e-06 -4.773426e-06 -3.3007039e-06 -514.83124 0 782277 -514.83124 -514.83124 -6.5079034e-11 -1.6932715e-08 -1.0009287e-08 2.6746765e-08 -514.83124 0 Loop time of 0.717854 on 1 procs for 580 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.83023366 -514.831238513 -514.831238513 Force two-norm initial, final = 0.491363 3.06465e-11 Force max component initial, final = 0.433208 2.11949e-11 Final line search alpha, max atom move = 1 2.11949e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60622 | 0.60622 | 0.60622 | 0.0 | 84.45 Neigh | 0.035008 | 0.035008 | 0.035008 | 0.0 | 4.88 Comm | 0.019758 | 0.019758 | 0.019758 | 0.0 | 2.75 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.08 Other | | 0.05612 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782277 -514.87629 -514.87629 -138.36277 302.04197 3.7670053 -720.89729 -514.87629 0 782300 -514.87798 -514.87798 8.1416706 74.86524 -14.007717 -36.43251 -514.87798 0 782400 -514.87809 -514.87809 0.35463427 -2.0385927 -4.4112975 7.513793 -514.87809 0 782500 -514.87809 -514.87809 -0.47192351 -0.40936148 -0.58330183 -0.42310723 -514.87809 0 782568 -514.87809 -514.87809 -0.037296747 -0.04576183 -0.019246271 -0.046882141 -514.87809 0 Loop time of 0.38359 on 1 procs for 291 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.876292557 -514.878094555 -514.878094555 Force two-norm initial, final = 0.649762 8.16611e-05 Force max component initial, final = 0.571169 3.7148e-05 Final line search alpha, max atom move = 1 3.7148e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30646 | 0.30646 | 0.30646 | 0.0 | 79.89 Neigh | 0.034827 | 0.034827 | 0.034827 | 0.0 | 9.08 Comm | 0.011857 | 0.011857 | 0.011857 | 0.0 | 3.09 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.08 Other | | 0.03006 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782568 -514.93395 -514.93395 -186.89701 325.85973 19.587109 -906.13787 -514.93395 0 782600 -514.93667 -514.93667 101.38517 178.79802 63.999963 61.357516 -514.93667 0 782700 -514.93682 -514.93682 1.7416211 1.6007694 2.1498384 1.4742554 -514.93682 0 782800 -514.93682 -514.93682 0.12345608 1.5373724 -0.20313682 -0.96386731 -514.93682 0 782900 -514.93682 -514.93682 0.45446182 1.1780297 0.10210897 0.083246772 -514.93682 0 783000 -514.93682 -514.93682 -0.021791135 -0.018487326 0.07958081 -0.12646689 -514.93682 0 783100 -514.93682 -514.93682 -8.8750682e-05 -2.0998979e-05 -0.00017818533 -6.7067732e-05 -514.93682 0 783200 -514.93682 -514.93682 -2.5997511e-05 -2.8076563e-05 -2.5571185e-05 -2.4344787e-05 -514.93682 0 783300 -514.93682 -514.93682 9.7340238e-07 6.7898282e-07 1.2970415e-06 9.4418279e-07 -514.93682 0 783400 -514.93682 -514.93682 -7.6829473e-09 7.4764774e-09 -1.1721696e-08 -1.8803623e-08 -514.93682 0 783500 -514.93682 -514.93682 -1.9585058e-09 -6.6946265e-10 -1.9667275e-10 -5.009382e-09 -514.93682 0 783600 -514.93682 -514.93682 -1.2111939e-08 -1.2339415e-08 -6.28475e-09 -1.7711651e-08 -514.93682 0 783616 -514.93682 -514.93682 -9.8120794e-10 -1.3293457e-09 -1.1624192e-09 -4.5185893e-10 -514.93682 0 Loop time of 1.20569 on 1 procs for 1048 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.933952857 -514.936822819 -514.936822819 Force two-norm initial, final = 0.801479 2.0482e-12 Force max component initial, final = 0.717845 1.05279e-12 Final line search alpha, max atom move = 1 1.05279e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.036 | 1.036 | 1.036 | 0.0 | 85.92 Neigh | 0.037354 | 0.037354 | 0.037354 | 0.0 | 3.10 Comm | 0.033831 | 0.033831 | 0.033831 | 0.0 | 2.81 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.09 Other | | 0.09728 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783616 -515.0046 -515.0046 -317.29842 233.41177 28.619554 -1213.9266 -515.0046 0 783700 -515.00935 -515.00935 13.503532 109.95667 -48.934218 -20.511859 -515.00935 0 783800 -515.0094 -515.0094 1.8397175 1.5322803 2.0456347 1.9412375 -515.0094 0 783900 -515.00941 -515.00941 1.1030697 -0.21635195 2.0429537 1.4826073 -515.00941 0 784000 -515.00941 -515.00941 1.6557501 0.46230782 0.55528152 3.9496608 -515.00941 0 784100 -515.00941 -515.00941 0.086633624 0.19507641 -0.087271542 0.152096 -515.00941 0 784200 -515.00941 -515.00941 -0.012945287 0.23520035 0.2628524 -0.53688861 -515.00941 0 784300 -515.00941 -515.00941 -0.25716268 -0.35314445 -0.27381599 -0.1445276 -515.00941 0 784400 -515.00941 -515.00941 -0.0026582514 -0.0039862257 -0.0039018553 -8.6673224e-05 -515.00941 0 784500 -515.00941 -515.00941 -2.2270084e-05 0.001094393 -0.00043178141 -0.00072942181 -515.00941 0 784600 -515.00941 -515.00941 -1.6276466e-07 -1.210854e-06 9.8893424e-07 -2.6637421e-07 -515.00941 0 784700 -515.00941 -515.00941 1.7080689e-07 1.1918673e-07 2.9941884e-07 9.3815101e-08 -515.00941 0 784784 -515.00941 -515.00941 -1.8144992e-09 -1.0882237e-09 -4.2208435e-09 -1.3443033e-10 -515.00941 0 Loop time of 1.48673 on 1 procs for 1168 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.004597044 -515.009406578 -515.009406578 Force two-norm initial, final = 1.02364 4.3003e-12 Force max component initial, final = 0.961512 3.34223e-12 Final line search alpha, max atom move = 1 3.34223e-12 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2675 | 1.2675 | 1.2675 | 0.0 | 85.25 Neigh | 0.049134 | 0.049134 | 0.049134 | 0.0 | 3.30 Comm | 0.04782 | 0.04782 | 0.04782 | 0.0 | 3.22 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.08 Other | | 0.1209 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784784 -515.09232 -515.09232 -474.72081 70.688919 41.826855 -1536.6782 -515.09232 0 784800 -515.0984 -515.0984 40.817396 -37.16957 208.13616 -48.514405 -515.0984 0 784900 -515.09958 -515.09958 6.3173171 5.2249848 10.708477 3.0184897 -515.09958 0 785000 -515.09959 -515.09959 4.2571588 3.6805917 1.2954051 7.7954796 -515.09959 0 785100 -515.09959 -515.09959 1.4095341 3.4719141 0.5384862 0.21820214 -515.09959 0 785200 -515.09959 -515.09959 -0.15084895 -0.10382607 -0.13888771 -0.20983308 -515.09959 0 785300 -515.09959 -515.09959 -0.035887028 0.1819285 -0.058252226 -0.23133736 -515.09959 0 785400 -515.09959 -515.09959 -0.063190896 -0.10230115 -0.10478859 0.017517052 -515.09959 0 785500 -515.09959 -515.09959 -0.49511318 -0.57842614 -0.45291751 -0.4539959 -515.09959 0 785600 -515.09959 -515.09959 -0.0047747916 -0.0056799511 -0.0097233443 0.0010789206 -515.09959 0 785700 -515.09959 -515.09959 -1.6563157e-05 -1.4234453e-05 -1.6292255e-05 -1.9162761e-05 -515.09959 0 785800 -515.09959 -515.09959 4.1877146e-07 4.2293184e-07 9.42672e-07 -1.0928947e-07 -515.09959 0 785900 -515.09959 -515.09959 -5.1918932e-09 1.7729289e-09 -1.6018268e-09 -1.5746782e-08 -515.09959 0 785968 -515.09959 -515.09959 -1.3951635e-09 -1.6722174e-09 -2.7589804e-09 2.457074e-10 -515.09959 0 Loop time of 1.77468 on 1 procs for 1184 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.092322154 -515.099592436 -515.099592436 Force two-norm initial, final = 1.26782 4.01449e-12 Force max component initial, final = 1.21679 2.1836e-12 Final line search alpha, max atom move = 1 2.1836e-12 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4745 | 1.4745 | 1.4745 | 0.0 | 83.08 Neigh | 0.064365 | 0.064365 | 0.064365 | 0.0 | 3.63 Comm | 0.058346 | 0.058346 | 0.058346 | 0.0 | 3.29 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.07 Other | | 0.176 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785968 -515.20129 -515.20129 -551.53258 -51.41649 78.578087 -1681.7593 -515.20129 0 786000 -515.20967 -515.20967 191.8491 57.305829 301.09186 217.1496 -515.20967 0 786100 -515.21026 -515.21026 0.087155792 0.15653647 5.7013385 -5.5964076 -515.21026 0 786200 -515.21026 -515.21026 1.1028049 -0.10198276 2.3961227 1.0142749 -515.21026 0 786300 -515.21027 -515.21027 -0.99172775 0.39077158 0.027194526 -3.3931494 -515.21027 0 786400 -515.21027 -515.21027 -0.020023233 0.089559741 0.026862754 -0.1764922 -515.21027 0 786474 -515.21027 -515.21027 -0.089067411 -0.13070217 -0.06895432 -0.067545745 -515.21027 0 Loop time of 0.780803 on 1 procs for 506 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.201288783 -515.210265345 -515.210265345 Force two-norm initial, final = 1.38992 0.000171684 Force max component initial, final = 1.33107 0.000103393 Final line search alpha, max atom move = 1 0.000103393 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65302 | 0.65302 | 0.65302 | 0.0 | 83.63 Neigh | 0.060024 | 0.060024 | 0.060024 | 0.0 | 7.69 Comm | 0.018912 | 0.018912 | 0.018912 | 0.0 | 2.42 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.07 Other | | 0.04818 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786474 -515.32898 -515.32898 -511.48906 67.790494 91.545616 -1693.8033 -515.32898 0 786500 -515.33751 -515.33751 124.69854 14.209313 44.259085 315.62722 -515.33751 0 786600 -515.33863 -515.33863 17.248979 3.3829332 40.169537 8.1944677 -515.33863 0 786700 -515.33866 -515.33866 -2.5231418 -5.0747484 0.0012045549 -2.4958815 -515.33866 0 786800 -515.33866 -515.33866 -0.29083018 -0.23174647 -0.28682365 -0.35392044 -515.33866 0 786900 -515.33866 -515.33866 0.18087052 0.29474866 0.61837495 -0.37051205 -515.33866 0 787000 -515.33866 -515.33866 -0.0011266858 0.0039333521 -0.0013016318 -0.0060117778 -515.33866 0 787100 -515.33866 -515.33866 2.8053592e-05 -0.00016171124 -0.00024796589 0.0004938379 -515.33866 0 787200 -515.33866 -515.33866 5.9442263e-08 6.1759743e-07 -4.4258385e-07 3.3132081e-09 -515.33866 0 787276 -515.33866 -515.33866 1.2557983e-08 6.5259931e-09 1.1477687e-08 1.9670267e-08 -515.33866 0 Loop time of 1.11988 on 1 procs for 802 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.32897981 -515.338658527 -515.338658527 Force two-norm initial, final = 1.40619 4.11258e-11 Force max component initial, final = 1.33993 1.55625e-11 Final line search alpha, max atom move = 1 1.55625e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90915 | 0.90915 | 0.90915 | 0.0 | 81.18 Neigh | 0.1006 | 0.1006 | 0.1006 | 0.0 | 8.98 Comm | 0.030458 | 0.030458 | 0.030458 | 0.0 | 2.72 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.07 Other | | 0.07862 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 140 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787276 -515.46907 -515.46907 -453.95238 179.62981 101.64188 -1643.1288 -515.46907 0 787300 -515.47805 -515.47805 87.73928 256.36446 -141.6769 148.53029 -515.47805 0 787400 -515.47871 -515.47871 -4.1949686 -4.4057632 -3.6035314 -4.5756111 -515.47871 0 787500 -515.47871 -515.47871 -6.3702366 -9.656309 -10.423943 0.96954207 -515.47871 0 787600 -515.47871 -515.47871 -0.26992355 -1.989439 1.0414165 0.13825184 -515.47871 0 787700 -515.47871 -515.47871 -0.1222633 0.19325369 -0.80784791 0.24780432 -515.47871 0 787800 -515.47871 -515.47871 -0.0017977926 0.091949416 -0.016342357 -0.081000437 -515.47871 0 787900 -515.47871 -515.47871 -0.18603516 -0.086774937 -0.15534308 -0.31598746 -515.47871 0 788000 -515.47871 -515.47871 -0.0038972486 0.00042397725 -0.0075366345 -0.0045790887 -515.47871 0 788040 -515.47871 -515.47871 0.00012798918 -0.0012337349 -0.00088540317 0.0025031056 -515.47871 0 Loop time of 0.915476 on 1 procs for 764 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.469069921 -515.478709992 -515.478709992 Force two-norm initial, final = 1.37645 2.46569e-06 Force max component initial, final = 1.29923 1.97956e-06 Final line search alpha, max atom move = 1 1.97956e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77791 | 0.77791 | 0.77791 | 0.0 | 84.97 Neigh | 0.038413 | 0.038413 | 0.038413 | 0.0 | 4.20 Comm | 0.025687 | 0.025687 | 0.025687 | 0.0 | 2.81 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.08 Other | | 0.07255 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788040 -515.61315 -515.61315 -340.34013 290.69423 188.14017 -1499.8548 -515.61315 0 788100 -515.62142 -515.62142 77.201584 43.331263 30.033776 158.23971 -515.62142 0 788200 -515.62174 -515.62174 0.70072958 -0.56093524 1.2372043 1.4259197 -515.62174 0 788300 -515.62174 -515.62174 0.20064149 -0.99726883 0.62550689 0.97368642 -515.62174 0 788400 -515.62174 -515.62174 2.8434656 2.2850152 4.6566058 1.5887757 -515.62174 0 788500 -515.62174 -515.62174 0.40446118 0.33013577 0.065735854 0.81751191 -515.62174 0 788600 -515.62174 -515.62174 0.039115176 0.08814222 0.27009722 -0.24089392 -515.62174 0 788700 -515.62174 -515.62174 0.080418785 0.090353204 0.11845881 0.032444337 -515.62174 0 788800 -515.62174 -515.62174 0.20400163 0.16206599 0.21123676 0.23870215 -515.62174 0 788900 -515.62174 -515.62174 -0.002181979 -0.0029018031 -0.0030722408 -0.00057189324 -515.62174 0 789000 -515.62174 -515.62174 4.9581096e-05 8.0675006e-05 1.2032028e-05 5.6036255e-05 -515.62174 0 789100 -515.62174 -515.62174 -3.7335902e-07 -4.2041965e-07 -1.5369584e-07 -5.4596156e-07 -515.62174 0 789200 -515.62174 -515.62174 1.0973761e-08 9.1088711e-09 1.4536491e-08 9.2759204e-09 -515.62174 0 789234 -515.62174 -515.62174 -3.0961812e-08 3.8513871e-08 1.6707307e-09 -1.3307004e-07 -515.62174 0 Loop time of 1.42418 on 1 procs for 1194 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.613153672 -515.621744125 -515.621744125 Force two-norm initial, final = 1.28286 1.10412e-10 Force max component initial, final = 1.18546 1.05201e-10 Final line search alpha, max atom move = 1 1.05201e-10 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2264 | 1.2264 | 1.2264 | 0.0 | 86.12 Neigh | 0.039847 | 0.039847 | 0.039847 | 0.0 | 2.80 Comm | 0.040082 | 0.040082 | 0.040082 | 0.0 | 2.81 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.09 Other | | 0.1163 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789234 -515.75085 -515.75085 -233.21027 323.29662 278.43229 -1301.3597 -515.75085 0 789300 -515.75737 -515.75737 -22.691203 -68.312393 82.126096 -81.887311 -515.75737 0 789400 -515.75762 -515.75762 -0.33370256 2.299979 2.3947027 -5.6957894 -515.75762 0 789500 -515.75762 -515.75762 0.44383505 1.1605879 1.1954561 -1.0245389 -515.75762 0 789600 -515.75762 -515.75762 0.02117715 -0.11116529 -0.27593011 0.45062685 -515.75762 0 789700 -515.75762 -515.75762 0.038499144 0.14589233 0.012892769 -0.043287662 -515.75762 0 789800 -515.75762 -515.75762 0.2083348 0.18032932 0.27754875 0.16712633 -515.75762 0 789900 -515.75762 -515.75762 0.16628362 0.20871818 0.043400254 0.24673241 -515.75762 0 790000 -515.75762 -515.75762 0.039686029 0.028909706 0.04829058 0.041857801 -515.75762 0 790100 -515.75762 -515.75762 0.0041294736 0.00064579243 0.0077814486 0.0039611798 -515.75762 0 790200 -515.75762 -515.75762 1.4730686e-05 -0.00010587561 0.00014175932 8.3083447e-06 -515.75762 0 790300 -515.75762 -515.75762 6.6039439e-08 -3.3671119e-06 -4.3364262e-06 7.9016563e-06 -515.75762 0 790400 -515.75762 -515.75762 -4.1245067e-08 -5.6421754e-08 -2.4186691e-08 -4.3126755e-08 -515.75762 0 790496 -515.75762 -515.75762 -3.5974682e-09 -1.1952519e-09 -6.0667283e-09 -3.5304243e-09 -515.75762 0 Loop time of 1.74621 on 1 procs for 1262 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.75085212 -515.75762385 -515.75762385 Force two-norm initial, final = 1.14235 7.49397e-12 Force max component initial, final = 1.02825 4.79215e-12 Final line search alpha, max atom move = 1 4.79215e-12 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5157 | 1.5157 | 1.5157 | 0.0 | 86.80 Neigh | 0.053293 | 0.053293 | 0.053293 | 0.0 | 3.05 Comm | 0.042181 | 0.042181 | 0.042181 | 0.0 | 2.42 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.07 Other | | 0.1334 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790496 -515.87129 -515.87129 -235.69403 129.09177 282.08497 -1118.2588 -515.87129 0 790500 -515.87447 -515.87447 932.22019 1009.6773 676.0639 1110.9193 -515.87447 0 790600 -515.87606 -515.87606 -5.0764804 -12.71494 -16.245715 13.731214 -515.87606 0 790700 -515.87608 -515.87608 0.93905562 1.2371203 8.6161688 -7.0361222 -515.87608 0 790800 -515.87608 -515.87608 -0.28625964 -1.2389582 -1.3921591 1.7723384 -515.87608 0 790900 -515.87608 -515.87608 -0.1268589 -0.021270276 -0.12551948 -0.23378694 -515.87608 0 791000 -515.87608 -515.87608 -0.00011937443 -0.001179877 -0.00045335338 0.0012751071 -515.87608 0 791100 -515.87608 -515.87608 -3.0318194e-05 -0.00017933473 0.00024817587 -0.00015979573 -515.87608 0 791200 -515.87608 -515.87608 -7.3991256e-07 -3.9034317e-06 -7.2591569e-07 2.4096097e-06 -515.87608 0 791300 -515.87608 -515.87608 -5.1793179e-08 -6.0028626e-08 -1.7395424e-08 -7.7955487e-08 -515.87608 0 791305 -515.87608 -515.87608 3.880753e-08 3.718862e-09 5.4977407e-08 5.7726322e-08 -515.87608 0 Loop time of 0.971871 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.871287557 -515.876081562 -515.876081562 Force two-norm initial, final = 0.967672 6.61599e-11 Force max component initial, final = 0.883385 4.56122e-11 Final line search alpha, max atom move = 1 4.56122e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80993 | 0.80993 | 0.80993 | 0.0 | 83.34 Neigh | 0.058526 | 0.058526 | 0.058526 | 0.0 | 6.02 Comm | 0.027838 | 0.027838 | 0.027838 | 0.0 | 2.86 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.08 Other | | 0.07453 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 112 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791305 -515.96332 -515.96332 -268.81642 -228.2132 330.31329 -908.54935 -515.96332 0 791400 -515.96615 -515.96615 35.466139 -9.8152747 26.641515 89.572177 -515.96615 0 791500 -515.96619 -515.96619 -1.2227883 -2.0282101 -1.5976886 -0.042466322 -515.96619 0 791600 -515.96619 -515.96619 -0.33970774 0.78961248 -2.5166962 0.70796047 -515.96619 0 791700 -515.96619 -515.96619 0.27719168 0.28859929 0.37575939 0.16721636 -515.96619 0 791800 -515.96619 -515.96619 0.17930007 0.084179002 0.11305206 0.34066915 -515.96619 0 791900 -515.96619 -515.96619 -0.17127907 -0.52668064 -0.15708718 0.16993062 -515.96619 0 792000 -515.96619 -515.96619 -0.095022845 -0.18804791 -0.12288636 0.025865733 -515.96619 0 792100 -515.96619 -515.96619 -0.027250567 0.060265551 0.016378331 -0.15839558 -515.96619 0 792200 -515.96619 -515.96619 -0.00037791871 -0.0003848895 -0.00030272682 -0.00044613982 -515.96619 0 792256 -515.96619 -515.96619 0.00030176867 0.00031562442 0.00054002443 4.9657171e-05 -515.96619 0 Loop time of 1.13714 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.963318353 -515.966190447 -515.966190447 Force two-norm initial, final = 0.819329 5.54209e-07 Force max component initial, final = 0.717597 4.2638e-07 Final line search alpha, max atom move = 1 4.2638e-07 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96019 | 0.96019 | 0.96019 | 0.0 | 84.44 Neigh | 0.054162 | 0.054162 | 0.054162 | 0.0 | 4.76 Comm | 0.032285 | 0.032285 | 0.032285 | 0.0 | 2.84 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.08 Other | | 0.08936 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 99 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792256 -516.0187 -516.0187 -216.40412 -477.22559 399.21662 -571.2034 -516.0187 0 792300 -516.01981 -516.01981 16.643687 -6.0012766 -9.8062466 65.738585 -516.01981 0 792400 -516.01985 -516.01985 2.1513336 1.7235758 1.0258389 3.7045861 -516.01985 0 792500 -516.01985 -516.01985 1.3967992 -0.21160919 1.2273042 3.1747026 -516.01985 0 792600 -516.01985 -516.01985 0.44707929 -0.090778714 0.81587211 0.61614449 -516.01985 0 792700 -516.01985 -516.01985 -0.0080444018 -0.0042789196 -0.11106838 0.09121409 -516.01985 0 792724 -516.01985 -516.01985 0.036847198 -0.029490928 0.079137883 0.060894639 -516.01985 0 Loop time of 0.610427 on 1 procs for 468 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.018701943 -516.019853737 -516.019853737 Force two-norm initial, final = 0.682482 8.43296e-05 Force max component initial, final = 0.451076 6.24724e-05 Final line search alpha, max atom move = 1 6.24724e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51101 | 0.51101 | 0.51101 | 0.0 | 83.71 Neigh | 0.031745 | 0.031745 | 0.031745 | 0.0 | 5.20 Comm | 0.017673 | 0.017673 | 0.017673 | 0.0 | 2.90 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.08 Other | | 0.0494 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792724 -516.03504 -516.03504 -69.034682 -517.30529 469.62547 -159.42423 -516.03504 0 792800 -516.03525 -516.03525 -1.121997 -8.3213752 -0.56832295 5.5237072 -516.03525 0 792900 -516.03525 -516.03525 3.1370162 2.2212144 2.7525903 4.4372438 -516.03525 0 793000 -516.03525 -516.03525 0.15958036 0.34384602 0.63908588 -0.50419083 -516.03525 0 793100 -516.03525 -516.03525 -0.30849737 -0.29499866 -0.29492324 -0.33557021 -516.03525 0 793123 -516.03525 -516.03525 0.091109191 0.10724497 0.09997144 0.066111163 -516.03525 0 Loop time of 0.445257 on 1 procs for 399 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.035037191 -516.035253817 -516.035253817 Force two-norm initial, final = 0.567939 0.000162489 Force max component initial, final = 0.408462 8.46971e-05 Final line search alpha, max atom move = 1 8.46971e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38863 | 0.38863 | 0.38863 | 0.0 | 87.28 Neigh | 0.0081575 | 0.0081575 | 0.0081575 | 0.0 | 1.83 Comm | 0.012192 | 0.012192 | 0.012192 | 0.0 | 2.74 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.08 Other | | 0.03582 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793123 -516.01718 -516.01718 67.531056 -505.74057 514.88549 193.44825 -516.01718 0 793200 -516.01743 -516.01743 -1.1183811 -0.24018047 -1.5063817 -1.6085812 -516.01743 0 793300 -516.01743 -516.01743 1.0436381 2.1142313 0.92599351 0.090689421 -516.01743 0 793400 -516.01743 -516.01743 0.015568681 -0.091531684 -0.19702962 0.33526734 -516.01743 0 793500 -516.01743 -516.01743 -0.012127526 -0.0067255422 -0.0036187621 -0.026038273 -516.01743 0 793600 -516.01743 -516.01743 0.0010343007 -0.00030946377 0.00018591333 0.0032264524 -516.01743 0 793700 -516.01743 -516.01743 -9.3862531e-05 -5.6022772e-05 -0.00013231595 -9.3248871e-05 -516.01743 0 793800 -516.01743 -516.01743 -8.5987139e-08 -2.1423378e-07 3.7742878e-08 -8.1470515e-08 -516.01743 0 793900 -516.01743 -516.01743 9.5872756e-09 -4.0462077e-09 4.3740461e-09 2.8433988e-08 -516.01743 0 793963 -516.01743 -516.01743 -5.7472644e-09 -6.9331986e-09 2.5489762e-09 -1.2857571e-08 -516.01743 0 Loop time of 0.954537 on 1 procs for 840 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.017183354 -516.017432999 -516.017432999 Force two-norm initial, final = 0.592547 1.19405e-11 Force max component initial, final = 0.406535 1.01516e-11 Final line search alpha, max atom move = 1 1.01516e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.838 | 0.838 | 0.838 | 0.0 | 87.79 Neigh | 0.0116 | 0.0116 | 0.0116 | 0.0 | 1.22 Comm | 0.025817 | 0.025817 | 0.025817 | 0.0 | 2.70 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.09 Other | | 0.07813 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793963 -515.9738 -515.9738 185.91265 -449.01652 533.98039 472.77407 -515.9738 0 794000 -515.97454 -515.97454 -29.997232 -36.345401 -14.157574 -39.488721 -515.97454 0 794100 -515.97458 -515.97458 1.477304 0.51437549 0.75695196 3.1605845 -515.97458 0 794200 -515.97458 -515.97458 -0.0031912943 -0.0024807027 -0.020565159 0.013471979 -515.97458 0 794300 -515.97458 -515.97458 -4.8998109e-05 -0.0025551285 0.0038042207 -0.0013960865 -515.97458 0 794400 -515.97458 -515.97458 3.8591621e-06 4.2190061e-06 3.9945413e-06 3.3639388e-06 -515.97458 0 794439 -515.97458 -515.97458 3.7225451e-08 -1.78541e-07 2.0711751e-07 8.3099839e-08 -515.97458 0 Loop time of 0.56966 on 1 procs for 476 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.97380486 -515.9745835 -515.9745835 Force two-norm initial, final = 0.67588 2.3345e-10 Force max component initial, final = 0.421627 1.63522e-10 Final line search alpha, max atom move = 1 1.63522e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46759 | 0.46759 | 0.46759 | 0.0 | 82.08 Neigh | 0.028832 | 0.028832 | 0.028832 | 0.0 | 5.06 Comm | 0.029252 | 0.029252 | 0.029252 | 0.0 | 5.14 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.08 Other | | 0.04342 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794439 -515.91611 -515.91611 181.4609 -474.42572 431.83169 586.97675 -515.91611 0 794500 -515.91725 -515.91725 -0.76596912 26.464178 -23.14612 -5.6159653 -515.91725 0 794600 -515.91726 -515.91726 -5.9382507 -8.8687937 -4.1170055 -4.8289528 -515.91726 0 794700 -515.91726 -515.91726 0.87720954 0.78554637 0.54178584 1.3042964 -515.91726 0 794800 -515.91726 -515.91726 -0.010861582 0.014237349 0.018466593 -0.065288687 -515.91726 0 794900 -515.91726 -515.91726 -0.002368325 -0.00089331527 -0.0012079256 -0.0050037343 -515.91726 0 795000 -515.91726 -515.91726 0.0010634572 0.0011229582 0.0009976833 0.0010697301 -515.91726 0 795100 -515.91726 -515.91726 -0.00023961101 -0.0003934925 -0.00032637219 1.0316729e-06 -515.91726 0 795119 -515.91726 -515.91726 -0.00051620192 -0.00077400907 -0.00067033549 -0.00010426118 -515.91726 0 Loop time of 0.996641 on 1 procs for 680 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.916114915 -515.917261698 -515.917261698 Force two-norm initial, final = 0.702659 8.17034e-07 Force max component initial, final = 0.463522 6.11427e-07 Final line search alpha, max atom move = 1 6.11427e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85588 | 0.85588 | 0.85588 | 0.0 | 85.88 Neigh | 0.041146 | 0.041146 | 0.041146 | 0.0 | 4.13 Comm | 0.025339 | 0.025339 | 0.025339 | 0.0 | 2.54 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.08 Other | | 0.07338 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795119 -515.85413 -515.85413 165.58403 -460.98447 358.71719 599.01936 -515.85413 0 795200 -515.85534 -515.85534 -10.372007 -27.331873 -1.9837556 -1.8003934 -515.85534 0 795300 -515.85534 -515.85534 -0.19916831 0.61531612 -0.62963611 -0.58318494 -515.85534 0 795400 -515.85534 -515.85534 -0.23228339 -0.067826618 0.072193572 -0.70121714 -515.85534 0 795500 -515.85534 -515.85534 -0.22267702 -0.087497507 -0.4933559 -0.087177654 -515.85534 0 795600 -515.85534 -515.85534 -0.0023100171 -0.010233178 -0.0055979367 0.0089010637 -515.85534 0 795700 -515.85534 -515.85534 -0.00040783491 0.00042834141 7.5353025e-06 -0.0016593815 -515.85534 0 795800 -515.85534 -515.85534 0.00028759702 0.00022889318 0.00033444835 0.00029944954 -515.85534 0 795900 -515.85534 -515.85534 -7.1185912e-07 -7.0707299e-07 -8.3735449e-07 -5.9114989e-07 -515.85534 0 795977 -515.85534 -515.85534 -1.8714522e-08 -2.7281825e-08 -1.8669719e-08 -1.0192022e-08 -515.85534 0 Loop time of 0.981812 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.854126727 -515.855344238 -515.855344238 Force two-norm initial, final = 0.679045 3.12376e-11 Force max component initial, final = 0.473083 2.15529e-11 Final line search alpha, max atom move = 1 2.15529e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85116 | 0.85116 | 0.85116 | 0.0 | 86.69 Neigh | 0.023162 | 0.023162 | 0.023162 | 0.0 | 2.36 Comm | 0.027315 | 0.027315 | 0.027315 | 0.0 | 2.78 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.08 Other | | 0.07913 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795977 -515.79391 -515.79391 80.009246 -563.15956 251.63708 551.55021 -515.79391 0 796000 -515.79482 -515.79482 -8.049231 -16.419148 -11.670046 3.9415015 -515.79482 0 796100 -515.79491 -515.79491 -0.4620701 0.64062383 -2.3002596 0.27342547 -515.79491 0 796200 -515.79491 -515.79491 -0.0071686804 0.021772482 0.15220532 -0.19548384 -515.79491 0 796300 -515.79491 -515.79491 0.86045686 0.73270046 1.1787826 0.66988754 -515.79491 0 796400 -515.79491 -515.79491 -0.028986598 -0.012394056 0.030223177 -0.10478891 -515.79491 0 796500 -515.79491 -515.79491 -0.020422338 0.035806582 -0.10326493 0.0061913325 -515.79491 0 796600 -515.79491 -515.79491 -0.035479978 -0.033322597 -0.024545928 -0.048571409 -515.79491 0 796700 -515.79491 -515.79491 0.00011509708 6.3104068e-05 -4.7852832e-05 0.00033003999 -515.79491 0 796800 -515.79491 -515.79491 3.7979267e-08 -1.1552991e-07 -2.3820332e-06 2.611501e-06 -515.79491 0 796900 -515.79491 -515.79491 -3.8019134e-09 -2.681852e-09 3.1450745e-10 -9.0383957e-09 -515.79491 0 797000 -515.79491 -515.79491 1.8098329e-09 3.891742e-09 -8.9195656e-10 2.4297133e-09 -515.79491 0 797099 -515.79491 -515.79491 8.9829836e-09 1.1881235e-08 -1.8653642e-09 1.693308e-08 -515.79491 0 Loop time of 1.33014 on 1 procs for 1122 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.793914123 -515.794909349 -515.794909349 Force two-norm initial, final = 0.668193 1.64621e-11 Force max component initial, final = 0.444808 1.33726e-11 Final line search alpha, max atom move = 1 1.33726e-11 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1528 | 1.1528 | 1.1528 | 0.0 | 86.67 Neigh | 0.02985 | 0.02985 | 0.02985 | 0.0 | 2.24 Comm | 0.036702 | 0.036702 | 0.036702 | 0.0 | 2.76 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.02 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.09 Other | | 0.1094 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797099 -515.74092 -515.74092 99.185862 -414.27527 198.64289 513.18997 -515.74092 0 797100 -515.74101 -515.74101 -128.08888 -148.41164 -76.520588 -159.33441 -515.74101 0 797200 -515.74166 -515.74166 1.3482757 -11.953084 11.871725 4.1261867 -515.74166 0 797300 -515.74166 -515.74166 0.946311 0.29781712 0.6114763 1.9296396 -515.74166 0 797400 -515.74166 -515.74166 -0.13877325 -0.017144059 -0.2041126 -0.1950631 -515.74166 0 797500 -515.74166 -515.74166 -0.0015437439 -0.00050435943 -0.0038863687 -0.00024050366 -515.74166 0 797600 -515.74166 -515.74166 4.4038976e-06 -2.550291e-05 1.6876534e-05 2.1838069e-05 -515.74166 0 797700 -515.74166 -515.74166 6.2770929e-07 5.8741515e-07 8.3949313e-07 4.5621958e-07 -515.74166 0 797784 -515.74166 -515.74166 8.051037e-09 -1.1651321e-09 1.4606429e-08 1.0711814e-08 -515.74166 0 Loop time of 0.834929 on 1 procs for 685 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.740924803 -515.741659775 -515.741659775 Force two-norm initial, final = 0.556398 2.01974e-11 Force max component initial, final = 0.405364 1.15376e-11 Final line search alpha, max atom move = 1 1.15376e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71275 | 0.71275 | 0.71275 | 0.0 | 85.37 Neigh | 0.029346 | 0.029346 | 0.029346 | 0.0 | 3.51 Comm | 0.023643 | 0.023643 | 0.023643 | 0.0 | 2.83 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.08 Other | | 0.06834 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797784 -515.69895 -515.69895 92.829854 -255.28099 124.08836 409.68219 -515.69895 0 797800 -515.69929 -515.69929 16.379995 13.492914 22.54017 13.1069 -515.69929 0 797900 -515.69935 -515.69935 1.9512847 -1.665467 -0.68381998 8.2031411 -515.69935 0 798000 -515.69935 -515.69935 0.86276152 1.9491657 0.42662786 0.21249103 -515.69935 0 798100 -515.69935 -515.69935 0.042507783 0.42299639 0.37780987 -0.67328291 -515.69935 0 798200 -515.69935 -515.69935 -0.052272415 -0.04806676 -0.06258791 -0.046162576 -515.69935 0 798300 -515.69935 -515.69935 -0.0039743638 -0.00294253 -0.0040966202 -0.0048839411 -515.69935 0 798400 -515.69935 -515.69935 0.00012634461 0.00014714174 0.00012853015 0.00010336195 -515.69935 0 798500 -515.69935 -515.69935 2.4089074e-06 -6.5878593e-06 1.1750735e-05 2.0638463e-06 -515.69935 0 798600 -515.69935 -515.69935 4.0628595e-09 2.8559239e-09 8.3529189e-10 8.4973627e-09 -515.69935 0 798641 -515.69935 -515.69935 -8.276592e-10 4.6580755e-09 -9.882475e-10 -6.1528056e-09 -515.69935 0 Loop time of 0.999011 on 1 procs for 857 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698952242 -515.699351645 -515.699351645 Force two-norm initial, final = 0.402305 7.09427e-12 Force max component initial, final = 0.323626 4.86001e-12 Final line search alpha, max atom move = 1 4.86001e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86664 | 0.86664 | 0.86664 | 0.0 | 86.75 Neigh | 0.021483 | 0.021483 | 0.021483 | 0.0 | 2.15 Comm | 0.028135 | 0.028135 | 0.028135 | 0.0 | 2.82 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.08 Other | | 0.08174 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798641 -515.67036 -515.67036 54.372046 -104.69955 21.700996 246.11469 -515.67036 0 798700 -515.67047 -515.67047 2.9455828 1.3892387 2.2093559 5.2381537 -515.67047 0 798800 -515.67048 -515.67048 -0.60337322 -2.2955934 0.91986947 -0.43439574 -515.67048 0 798900 -515.67048 -515.67048 0.0010402074 0.0040663378 -0.0033952478 0.0024495323 -515.67048 0 799000 -515.67048 -515.67048 -8.2068625e-07 -1.7194309e-05 2.4418134e-05 -9.685883e-06 -515.67048 0 799100 -515.67048 -515.67048 7.7243e-08 4.9378602e-07 -1.2803142e-07 -1.340256e-07 -515.67048 0 799163 -515.67048 -515.67048 -4.6843933e-09 -5.9687353e-09 1.1141526e-08 -1.922597e-08 -515.67048 0 Loop time of 0.606835 on 1 procs for 522 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.670361589 -515.670476266 -515.670476266 Force two-norm initial, final = 0.215887 2.11902e-11 Force max component initial, final = 0.194429 1.51877e-11 Final line search alpha, max atom move = 1 1.51877e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52329 | 0.52329 | 0.52329 | 0.0 | 86.23 Neigh | 0.016406 | 0.016406 | 0.016406 | 0.0 | 2.70 Comm | 0.017073 | 0.017073 | 0.017073 | 0.0 | 2.81 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.09 Other | | 0.04944 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799163 -515.65634 -515.65634 48.76598 87.641764 -47.303613 105.95979 -515.65634 0 799200 -515.65636 -515.65636 -0.19558695 -0.93478789 2.6443537 -2.2963266 -515.65636 0 799300 -515.65636 -515.65636 -0.55038639 0.081179228 -1.7100823 -0.022256141 -515.65636 0 799400 -515.65636 -515.65636 0.012747304 0.017045253 0.016316849 0.0048798095 -515.65636 0 799500 -515.65636 -515.65636 0.0011149152 0.0012995807 0.00056444514 0.0014807196 -515.65636 0 799600 -515.65636 -515.65636 -1.6504086e-06 -1.6657565e-06 -1.7531616e-06 -1.5323076e-06 -515.65636 0 799673 -515.65636 -515.65636 -4.6888742e-09 1.025498e-08 -6.9045565e-09 -1.7417046e-08 -515.65636 0 Loop time of 0.589277 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.656340849 -515.656356361 -515.656356361 Force two-norm initial, final = 0.11558 1.71233e-11 Force max component initial, final = 0.0837109 1.37599e-11 Final line search alpha, max atom move = 1 1.37599e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5184 | 0.5184 | 0.5184 | 0.0 | 87.97 Neigh | 0.0052731 | 0.0052731 | 0.0052731 | 0.0 | 0.89 Comm | 0.016123 | 0.016123 | 0.016123 | 0.0 | 2.74 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.09 Other | | 0.04882 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799673 -515.65692 -515.65692 -13.489201 182.25119 -87.22486 -135.49393 -515.65692 0 799700 -515.65704 -515.65704 42.909748 20.856521 57.374247 50.498477 -515.65704 0 799800 -515.65706 -515.65706 0.92406609 -2.0612063 3.7067172 1.1266874 -515.65706 0 799900 -515.65706 -515.65706 1.5220848 1.1803183 1.8935923 1.4923437 -515.65706 0 800000 -515.65706 -515.65706 0.13508903 0.54791497 0.1528169 -0.29546479 -515.65706 0 800100 -515.65706 -515.65706 0.0099025941 0.031783136 0.012600651 -0.014676005 -515.65706 0 800200 -515.65706 -515.65706 3.3609718e-05 0.00035866328 2.2615906e-05 -0.00028045003 -515.65706 0 800300 -515.65706 -515.65706 -7.6277508e-08 1.1542496e-06 -3.3233725e-07 -1.0507449e-06 -515.65706 0 800400 -515.65706 -515.65706 -6.6098104e-09 -6.6414848e-09 -8.6739439e-09 -4.5140023e-09 -515.65706 0 800500 -515.65706 -515.65706 -5.2139783e-09 -2.8668583e-09 8.6460842e-10 -1.3639685e-08 -515.65706 0 800600 -515.65706 -515.65706 -2.7416404e-09 -6.9832098e-09 -4.8140651e-09 3.5723537e-09 -515.65706 0 800700 -515.65706 -515.65706 4.3715243e-10 -3.2385203e-09 2.3996504e-09 2.1503271e-09 -515.65706 0 800721 -515.65706 -515.65706 -6.178241e-10 1.6279092e-09 -1.6616667e-09 -1.8197148e-09 -515.65706 0 Loop time of 1.17913 on 1 procs for 1048 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.656922466 -515.657057418 -515.657057418 Force two-norm initial, final = 0.198909 2.66331e-12 Force max component initial, final = 0.143987 1.43771e-12 Final line search alpha, max atom move = 1 1.43771e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0346 | 1.0346 | 1.0346 | 0.0 | 87.74 Neigh | 0.013978 | 0.013978 | 0.013978 | 0.0 | 1.19 Comm | 0.032683 | 0.032683 | 0.032683 | 0.0 | 2.77 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.09 Other | | 0.09661 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800721 -515.67254 -515.67254 -69.044002 267.39558 -151.77802 -322.74957 -515.67254 0 800800 -515.67301 -515.67301 11.417665 22.948847 12.163742 -0.85959331 -515.67301 0 800900 -515.67301 -515.67301 -0.68373377 -2.6561075 -1.9342609 2.5391671 -515.67301 0 801000 -515.67302 -515.67302 0.44235452 0.0082603957 1.287881 0.030922148 -515.67302 0 801100 -515.67302 -515.67302 -0.0019666758 -0.0076667817 0.029580141 -0.027813387 -515.67302 0 801200 -515.67302 -515.67302 -0.00072631466 -6.0018888e-05 -0.0013073428 -0.00081158233 -515.67302 0 801300 -515.67302 -515.67302 -0.0012458747 -0.0012102577 -0.0017298335 -0.00079753288 -515.67302 0 801400 -515.67302 -515.67302 -0.00014626611 -7.9093017e-05 -0.00012747672 -0.00023222861 -515.67302 0 801426 -515.67302 -515.67302 -5.0938475e-06 -7.1441439e-06 -2.8258173e-06 -5.3115813e-06 -515.67302 0 Loop time of 0.837647 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672539124 -515.673015347 -515.673015347 Force two-norm initial, final = 0.363405 9.94973e-08 Force max component initial, final = 0.254984 2.47466e-08 Final line search alpha, max atom move = 1 2.47466e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71848 | 0.71848 | 0.71848 | 0.0 | 85.77 Neigh | 0.025673 | 0.025673 | 0.025673 | 0.0 | 3.06 Comm | 0.023715 | 0.023715 | 0.023715 | 0.0 | 2.83 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.09 Other | | 0.0689 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801426 -515.70279 -515.70279 -93.73493 421.95337 -193.80119 -509.35697 -515.70279 0 801500 -515.70369 -515.70369 -5.3166109 10.969701 -22.841983 -4.0775513 -515.70369 0 801600 -515.70371 -515.70371 -5.128207 -0.84218716 -5.3556256 -9.1868083 -515.70371 0 801700 -515.70371 -515.70371 -0.79020549 -2.8349294 -4.6407173 5.1050303 -515.70371 0 801800 -515.70371 -515.70371 0.066819815 0.060222323 0.009786788 0.13045034 -515.70371 0 801900 -515.70371 -515.70371 0.017966554 0.010734044 0.024005692 0.019159927 -515.70371 0 802000 -515.70371 -515.70371 -0.00064689718 -0.00027092239 -0.00020331742 -0.0014664517 -515.70371 0 802001 -515.70371 -515.70371 0.0041624329 0.0051567348 0.0041721784 0.0031583855 -515.70371 0 Loop time of 0.680071 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.702792348 -515.7037083 -515.7037083 Force two-norm initial, final = 0.557601 6.15588e-06 Force max component initial, final = 0.402375 4.07248e-06 Final line search alpha, max atom move = 1 4.07248e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57818 | 0.57818 | 0.57818 | 0.0 | 85.02 Neigh | 0.026952 | 0.026952 | 0.026952 | 0.0 | 3.96 Comm | 0.019366 | 0.019366 | 0.019366 | 0.0 | 2.85 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.09 Other | | 0.05481 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802001 -515.74353 -515.74353 -85.419717 537.28787 -259.46608 -534.08095 -515.74353 0 802100 -515.74477 -515.74477 -20.966908 -34.794905 -6.852131 -21.253688 -515.74477 0 802200 -515.74478 -515.74478 -0.099776196 -0.020725838 -0.75667567 0.47807292 -515.74478 0 802300 -515.74478 -515.74478 0.56288524 0.07032799 1.8736097 -0.25528197 -515.74478 0 802400 -515.74478 -515.74478 -1.0919588 -1.2304239 -0.58551883 -1.4599338 -515.74478 0 802500 -515.74478 -515.74478 -0.016185155 -0.018741305 -0.048717906 0.018903746 -515.74478 0 802600 -515.74478 -515.74478 -0.0072397485 0.00020028745 -0.0060728176 -0.015846715 -515.74478 0 802685 -515.74478 -515.74478 -0.0011855099 0.0017258345 -0.0011083673 -0.0041739968 -515.74478 0 Loop time of 0.784938 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.743534802 -515.74477916 -515.74477916 Force two-norm initial, final = 0.647454 3.92167e-06 Force max component initial, final = 0.42439 3.29742e-06 Final line search alpha, max atom move = 1 3.29742e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66759 | 0.66759 | 0.66759 | 0.0 | 85.05 Neigh | 0.03257 | 0.03257 | 0.03257 | 0.0 | 4.15 Comm | 0.022331 | 0.022331 | 0.022331 | 0.0 | 2.84 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.09 Other | | 0.06161 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802685 -515.78946 -515.78946 -112.17016 503.3616 -305.70988 -534.16221 -515.78946 0 802700 -515.79046 -515.79046 14.134326 16.48721 -32.297326 58.213094 -515.79046 0 802800 -515.7907 -515.7907 -0.39183844 0.91486469 0.91317097 -3.003551 -515.7907 0 802900 -515.79071 -515.79071 0.14209878 1.0067855 0.046217625 -0.62670676 -515.79071 0 803000 -515.79071 -515.79071 0.080023904 0.061320282 0.078836445 0.099914984 -515.79071 0 803100 -515.79071 -515.79071 -0.00030662218 -0.00035870296 -0.0002762003 -0.00028496327 -515.79071 0 803200 -515.79071 -515.79071 -7.6900871e-08 -7.2433316e-08 -5.7575906e-08 -1.0069339e-07 -515.79071 0 803271 -515.79071 -515.79071 -5.2019984e-09 2.8768089e-08 -3.4066067e-08 -1.0308017e-08 -515.79071 0 Loop time of 0.748052 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.789455686 -515.790705646 -515.790705646 Force two-norm initial, final = 0.644377 3.77267e-11 Force max component initial, final = 0.42186 2.69031e-11 Final line search alpha, max atom move = 1 2.69031e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6199 | 0.6199 | 0.6199 | 0.0 | 82.87 Neigh | 0.04475 | 0.04475 | 0.04475 | 0.0 | 5.98 Comm | 0.021898 | 0.021898 | 0.021898 | 0.0 | 2.93 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.09 Other | | 0.06074 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803271 -515.83351 -515.83351 -65.871671 580.80495 -358.57801 -419.84196 -515.83351 0 803300 -515.83434 -515.83434 81.537205 48.238238 17.763977 178.6094 -515.83434 0 803400 -515.83443 -515.83443 -2.1977367 -2.0437897 -5.0666081 0.51718775 -515.83443 0 803500 -515.83443 -515.83443 2.0562408 2.2081018 2.2767576 1.6838631 -515.83443 0 803600 -515.83443 -515.83443 -0.34773252 -0.65603954 -0.15673781 -0.23042019 -515.83443 0 803700 -515.83443 -515.83443 0.05580775 0.059610628 0.052234632 0.05557799 -515.83443 0 803712 -515.83443 -515.83443 5.9474999e-05 0.023466767 -0.032368605 0.0090802636 -515.83443 0 Loop time of 0.523088 on 1 procs for 441 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.833511198 -515.834428242 -515.834428242 Force two-norm initial, final = 0.645111 3.38862e-05 Force max component initial, final = 0.45863 2.55614e-05 Final line search alpha, max atom move = 1 2.55614e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43597 | 0.43597 | 0.43597 | 0.0 | 83.34 Neigh | 0.030273 | 0.030273 | 0.030273 | 0.0 | 5.79 Comm | 0.015364 | 0.015364 | 0.015364 | 0.0 | 2.94 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.08 Other | | 0.04099 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803712 -515.86369 -515.86369 -31.275165 570.77163 -426.402 -238.19512 -515.86369 0 803800 -515.86414 -515.86414 -5.8030414 -2.6270635 -8.142334 -6.6397269 -515.86414 0 803900 -515.86414 -515.86414 -1.0694566 -3.2174022 0.18454944 -0.1755171 -515.86414 0 804000 -515.86414 -515.86414 -0.028258596 0.17272379 0.077710598 -0.33521017 -515.86414 0 804006 -515.86414 -515.86414 -0.028072849 0.08369739 -0.10280128 -0.065114655 -515.86414 0 Loop time of 0.344954 on 1 procs for 294 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863693573 -515.864137898 -515.864137898 Force two-norm initial, final = 0.599136 0.000120812 Force max component initial, final = 0.450665 8.11814e-05 Final line search alpha, max atom move = 1 8.11814e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28256 | 0.28256 | 0.28256 | 0.0 | 81.91 Neigh | 0.025128 | 0.025128 | 0.025128 | 0.0 | 7.28 Comm | 0.010397 | 0.010397 | 0.010397 | 0.0 | 3.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.08 Other | | 0.02653 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804006 -515.86971 -515.86971 -27.515542 454.25582 -462.56582 -74.236624 -515.86971 0 804100 -515.86983 -515.86983 -0.34907517 -0.23395815 -0.23018475 -0.58308261 -515.86983 0 804200 -515.86983 -515.86983 -0.28118702 -0.41589733 -0.046534781 -0.38112894 -515.86983 0 804300 -515.86983 -515.86983 -0.0078480365 -0.039342306 0.00097088698 0.014827309 -515.86983 0 804348 -515.86983 -515.86983 -0.0057144145 -0.0062074046 -0.0099456756 -0.00099016337 -515.86983 0 Loop time of 0.386217 on 1 procs for 342 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869707583 -515.869826885 -515.869826885 Force two-norm initial, final = 0.515921 1.01739e-05 Force max component initial, final = 0.365208 7.85398e-06 Final line search alpha, max atom move = 1 7.85398e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33788 | 0.33788 | 0.33788 | 0.0 | 87.48 Neigh | 0.0055928 | 0.0055928 | 0.0055928 | 0.0 | 1.45 Comm | 0.010694 | 0.010694 | 0.010694 | 0.0 | 2.77 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.08 Other | | 0.03167 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804348 -515.84391 -515.84391 30.437318 341.25464 -462.65228 212.7096 -515.84391 0 804400 -515.84424 -515.84424 67.175967 41.349706 93.923182 66.255012 -515.84424 0 804500 -515.84426 -515.84426 -0.67152639 -0.91784644 -0.93878929 -0.15794344 -515.84426 0 804600 -515.84426 -515.84426 -0.16131595 -0.12240578 -0.25370737 -0.1078347 -515.84426 0 804700 -515.84426 -515.84426 -0.13744238 -0.035440837 0.056699875 -0.43358618 -515.84426 0 804800 -515.84426 -515.84426 0.0046573447 -0.011833797 0.0194052 0.006400631 -515.84426 0 804900 -515.84426 -515.84426 0.00010483135 0.00016252802 0.00013454638 1.7419641e-05 -515.84426 0 805000 -515.84426 -515.84426 1.1520514e-06 2.8145664e-06 -1.0915338e-05 1.1556926e-05 -515.84426 0 805057 -515.84426 -515.84426 -8.9836686e-08 -1.2162514e-07 -5.6509269e-08 -9.1375652e-08 -515.84426 0 Loop time of 0.813887 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.843912035 -515.844259863 -515.844259863 Force two-norm initial, final = 0.490336 1.36728e-10 Force max component initial, final = 0.365268 9.60132e-11 Final line search alpha, max atom move = 1 9.60132e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71017 | 0.71017 | 0.71017 | 0.0 | 87.26 Neigh | 0.014377 | 0.014377 | 0.014377 | 0.0 | 1.77 Comm | 0.022379 | 0.022379 | 0.022379 | 0.0 | 2.75 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.09 Other | | 0.0661 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805057 -515.78342 -515.78342 108.33526 155.07845 -434.56159 604.48892 -515.78342 0 805100 -515.78502 -515.78502 -10.642611 -2.0425864 1.7275877 -31.612833 -515.78502 0 805200 -515.78512 -515.78512 -0.995749 -6.0862783 3.441592 -0.34256077 -515.78512 0 805300 -515.78512 -515.78512 3.0841447 2.5362078 5.5906372 1.1255892 -515.78512 0 805400 -515.78512 -515.78512 -0.75005683 -0.42845934 1.2819602 -3.1036713 -515.78512 0 805500 -515.78512 -515.78512 0.1257927 0.56635795 -0.10195969 -0.087020167 -515.78512 0 805600 -515.78512 -515.78512 -0.34125085 -0.14061822 -0.26189691 -0.62123742 -515.78512 0 805700 -515.78512 -515.78512 -0.31900573 -0.67178058 -0.32856638 0.043329766 -515.78512 0 805800 -515.78512 -515.78512 -0.012905597 -0.016217066 -0.0031042276 -0.019395496 -515.78512 0 805900 -515.78512 -515.78512 -0.026755337 -0.040320224 -0.016387697 -0.02355809 -515.78512 0 806000 -515.78512 -515.78512 -2.181936e-05 -3.8255519e-05 -2.0232202e-05 -6.9703592e-06 -515.78512 0 806100 -515.78512 -515.78512 -2.3410586e-05 -1.4293869e-05 -3.5961998e-05 -1.9975892e-05 -515.78512 0 806200 -515.78512 -515.78512 1.7014008e-08 -4.5580061e-08 9.1108788e-08 5.5132986e-09 -515.78512 0 806232 -515.78512 -515.78512 3.5908352e-08 -3.9930619e-09 2.7056373e-09 1.0901248e-07 -515.78512 0 Loop time of 1.38478 on 1 procs for 1175 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.783416111 -515.785124386 -515.785124386 Force two-norm initial, final = 0.6272 8.71503e-11 Force max component initial, final = 0.477271 8.60569e-11 Final line search alpha, max atom move = 1 8.60569e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2065 | 1.2065 | 1.2065 | 0.0 | 87.12 Neigh | 0.024476 | 0.024476 | 0.024476 | 0.0 | 1.77 Comm | 0.038209 | 0.038209 | 0.038209 | 0.0 | 2.76 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.02 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.09 Other | | 0.1141 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806232 -515.69353 -515.69353 247.80504 25.66397 -361.13641 1078.8876 -515.69353 0 806300 -515.69776 -515.69776 15.44736 136.98256 14.848077 -105.48856 -515.69776 0 806400 -515.69787 -515.69787 0.7783059 3.2131943 2.5448826 -3.4231592 -515.69787 0 806500 -515.69788 -515.69788 -0.46739874 -0.71170691 -0.4276685 -0.26282082 -515.69788 0 806600 -515.69788 -515.69788 0.82697564 -0.3735407 0.16118834 2.6932793 -515.69788 0 806700 -515.69788 -515.69788 -0.0088084947 0.018427323 -0.020536473 -0.024316335 -515.69788 0 806800 -515.69788 -515.69788 -0.00036209115 -0.00043433544 -1.5846059e-05 -0.00063609195 -515.69788 0 806900 -515.69788 -515.69788 5.3042698e-08 2.2574595e-05 -5.1041645e-06 -1.7311302e-05 -515.69788 0 807000 -515.69788 -515.69788 -2.6794345e-07 -2.2233462e-07 -9.9744375e-08 -4.8175135e-07 -515.69788 0 807073 -515.69788 -515.69788 8.0821148e-09 8.1985939e-09 -9.3074299e-10 1.6978494e-08 -515.69788 0 Loop time of 0.984958 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.693529559 -515.69787592 -515.69787592 Force two-norm initial, final = 0.943666 6.48772e-11 Force max component initial, final = 0.851957 1.34045e-11 Final line search alpha, max atom move = 1 1.34045e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84001 | 0.84001 | 0.84001 | 0.0 | 85.28 Neigh | 0.03722 | 0.03722 | 0.03722 | 0.0 | 3.78 Comm | 0.027809 | 0.027809 | 0.027809 | 0.0 | 2.82 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.09 Other | | 0.07891 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807073 -515.58421 -515.58421 298.97641 -99.373505 -288.74885 1285.0516 -515.58421 0 807100 -515.5905 -515.5905 -79.60275 -165.69013 -133.41417 60.296045 -515.5905 0 807200 -515.59111 -515.59111 -1.0242761 8.5517437 -3.8432249 -7.7813471 -515.59111 0 807300 -515.59111 -515.59111 -4.5792664 -3.1279468 -3.2583439 -7.3515084 -515.59111 0 807400 -515.59111 -515.59111 -0.076450992 -1.520165 1.089244 0.20156805 -515.59111 0 807500 -515.59111 -515.59111 -2.222554 -3.6090664 -2.2675844 -0.79101111 -515.59111 0 807600 -515.59111 -515.59111 -0.096823396 -0.23242704 -0.10518365 0.047140501 -515.59111 0 807700 -515.59111 -515.59111 -0.16163782 0.0026832039 -0.43923311 -0.048363545 -515.59111 0 807800 -515.59111 -515.59111 0.067765422 0.5974306 0.080384758 -0.47451909 -515.59111 0 807900 -515.59111 -515.59111 -0.0013939328 -0.00058653396 -0.0015462521 -0.0020490122 -515.59111 0 808000 -515.59111 -515.59111 -1.1290098e-05 -1.8386007e-05 -7.8839411e-06 -7.6003464e-06 -515.59111 0 808100 -515.59111 -515.59111 -4.6416815e-07 -8.4335789e-07 -1.1220574e-06 5.7291085e-07 -515.59111 0 808200 -515.59111 -515.59111 7.0288346e-08 3.181803e-08 1.5407134e-07 2.4975662e-08 -515.59111 0 808269 -515.59111 -515.59111 -3.7430726e-09 -8.7818893e-09 -6.8640097e-09 4.4166812e-09 -515.59111 0 Loop time of 1.48879 on 1 procs for 1196 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.584207867 -515.59111355 -515.59111355 Force two-norm initial, final = 1.10688 1.11988e-11 Force max component initial, final = 1.01504 6.9401e-12 Final line search alpha, max atom move = 1 6.9401e-12 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2735 | 1.2735 | 1.2735 | 0.0 | 85.54 Neigh | 0.042737 | 0.042737 | 0.042737 | 0.0 | 2.87 Comm | 0.047508 | 0.047508 | 0.047508 | 0.0 | 3.19 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.08 Other | | 0.1236 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808269 -515.46539 -515.46539 387.8244 -82.036497 -278.17294 1523.6826 -515.46539 0 808300 -515.47357 -515.47357 -127.25646 -25.012431 -15.698433 -341.05853 -515.47357 0 808400 -515.47447 -515.47447 -0.32252149 -5.5896991 1.2033232 3.4188115 -515.47447 0 808500 -515.47448 -515.47448 -0.21811403 -2.8998291 -0.48071418 2.7262012 -515.47448 0 808600 -515.47448 -515.47448 0.55989551 0.76717775 0.74860494 0.16390384 -515.47448 0 808700 -515.47448 -515.47448 0.0058092855 0.0025873062 0.011283835 0.0035567156 -515.47448 0 808800 -515.47448 -515.47448 -1.4068104e-06 0.00012585833 -2.3618685e-05 -0.00010646008 -515.47448 0 808804 -515.47448 -515.47448 4.8872372e-07 8.4730032e-06 -9.2456686e-07 -6.0822652e-06 -515.47448 0 Loop time of 0.719922 on 1 procs for 535 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.465390712 -515.474476346 -515.474476346 Force two-norm initial, final = 1.29876 3.87665e-08 Force max component initial, final = 1.20395 7.35221e-09 Final line search alpha, max atom move = 1 7.35221e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60111 | 0.60111 | 0.60111 | 0.0 | 83.50 Neigh | 0.049372 | 0.049372 | 0.049372 | 0.0 | 6.86 Comm | 0.019083 | 0.019083 | 0.019083 | 0.0 | 2.65 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.08 Other | | 0.04963 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808804 -515.3466 -515.3466 462.95012 -135.85444 -154.42304 1679.1278 -515.3466 0 808900 -515.35692 -515.35692 -5.6364442 -14.208914 -4.3485536 1.648135 -515.35692 0 809000 -515.35694 -515.35694 -0.17855128 1.4439537 -1.2425066 -0.73710101 -515.35694 0 809100 -515.35694 -515.35694 0.63540543 0.49358172 1.6120224 -0.19938782 -515.35694 0 809200 -515.35694 -515.35694 0.047439557 -0.066835497 0.1732365 0.035917664 -515.35694 0 809300 -515.35694 -515.35694 0.091168776 0.23650529 0.052842449 -0.015841408 -515.35694 0 809400 -515.35694 -515.35694 -0.00069943708 -0.0010086424 -6.4567779e-05 -0.0010251011 -515.35694 0 809405 -515.35694 -515.35694 0.00015150717 -0.00024423541 0.00021134284 0.00048741408 -515.35694 0 Loop time of 0.839964 on 1 procs for 601 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.346598811 -515.35693921 -515.35693921 Force two-norm initial, final = 1.41411 9.44533e-07 Force max component initial, final = 1.32733 3.85221e-07 Final line search alpha, max atom move = 1 3.85221e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70902 | 0.70902 | 0.70902 | 0.0 | 84.41 Neigh | 0.051721 | 0.051721 | 0.051721 | 0.0 | 6.16 Comm | 0.021515 | 0.021515 | 0.021515 | 0.0 | 2.56 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.07 Other | | 0.05698 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809405 -515.23518 -515.23518 505.78139 -154.53445 -47.381131 1719.2597 -515.23518 0 809500 -515.24517 -515.24517 -15.270852 -45.806661 -11.316864 11.31097 -515.24517 0 809600 -515.24529 -515.24529 -3.7183497 -10.867659 -0.56934597 0.28195593 -515.24529 0 809700 -515.24529 -515.24529 0.24623181 0.30897753 2.6375717 -2.2078538 -515.24529 0 809800 -515.24529 -515.24529 -0.62202781 -0.61233423 0.67603322 -1.9297824 -515.24529 0 809900 -515.24529 -515.24529 -0.082692288 -0.14139409 0.11184489 -0.21852766 -515.24529 0 810000 -515.24529 -515.24529 -0.24961084 -0.36047945 -0.17759709 -0.21075598 -515.24529 0 810100 -515.24529 -515.24529 0.0054514576 -0.060162968 0.022346109 0.054171232 -515.24529 0 810200 -515.24529 -515.24529 -0.00010177226 -0.00012799213 -0.00011500531 -6.2319345e-05 -515.24529 0 810300 -515.24529 -515.24529 -2.5164259e-08 -1.8355876e-07 6.2926566e-08 4.5139413e-08 -515.24529 0 810340 -515.24529 -515.24529 3.4697223e-09 -8.3200191e-11 8.2882018e-09 2.2041653e-09 -515.24529 0 Loop time of 1.2241 on 1 procs for 935 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.235175078 -515.245289815 -515.245289815 Force two-norm initial, final = 1.44152 7.40112e-12 Force max component initial, final = 1.35969 6.55759e-12 Final line search alpha, max atom move = 1 6.55759e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0417 | 1.0417 | 1.0417 | 0.0 | 85.10 Neigh | 0.043278 | 0.043278 | 0.043278 | 0.0 | 3.54 Comm | 0.05015 | 0.05015 | 0.05015 | 0.0 | 4.10 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.08 Other | | 0.08787 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810340 -515.13495 -515.13495 481.88199 -100.34448 -105.35181 1651.3422 -515.13495 0 810400 -515.14356 -515.14356 -102.41665 -162.83567 -133.5393 -10.874969 -515.14356 0 810500 -515.14373 -515.14373 -6.8412049 -7.6472558 -4.7754874 -8.1008716 -515.14373 0 810600 -515.14374 -515.14374 -1.7996609 -1.8758542 0.0942967 -3.6174253 -515.14374 0 810700 -515.14374 -515.14374 0.093431275 0.47157598 -0.46437924 0.27309708 -515.14374 0 810800 -515.14374 -515.14374 0.94574319 0.055500722 0.73235166 2.0493772 -515.14374 0 810900 -515.14374 -515.14374 0.6456221 0.29922285 0.18263054 1.4550129 -515.14374 0 811000 -515.14374 -515.14374 0.3652938 0.0019676848 -0.036187441 1.1301011 -515.14374 0 811100 -515.14374 -515.14374 -0.49239971 -0.44400407 -0.70615359 -0.32704147 -515.14374 0 811184 -515.14374 -515.14374 0.0045703712 -0.0062842146 -0.00056531954 0.020560648 -515.14374 0 Loop time of 1.15101 on 1 procs for 844 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.134951912 -515.143740379 -515.143740379 Force two-norm initial, final = 1.38302 1.77542e-05 Force max component initial, final = 1.30657 1.62662e-05 Final line search alpha, max atom move = 1 1.62662e-05 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96195 | 0.96195 | 0.96195 | 0.0 | 83.57 Neigh | 0.065239 | 0.065239 | 0.065239 | 0.0 | 5.67 Comm | 0.030493 | 0.030493 | 0.030493 | 0.0 | 2.65 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.07 Other | | 0.09234 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4804 ave 4804 max 4804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811184 -515.135 -515.135 56.455582 6.6802654 -26.662485 189.34897 -515.135 0 811200 -515.13506 -515.13506 15.707009 25.026574 9.2156051 12.878847 -515.13506 0 811300 -515.13508 -515.13508 0.39204714 0.11092738 0.42501091 0.64020314 -515.13508 0 811400 -515.13508 -515.13508 -0.11716688 -0.16796001 -0.17157942 -0.011961199 -515.13508 0 811500 -515.13508 -515.13508 -4.4160243e-05 -0.0035412445 -0.0039653567 0.0073741204 -515.13508 0 811600 -515.13508 -515.13508 7.8714186e-05 1.0511628e-05 2.9180452e-05 0.00019645048 -515.13508 0 811613 -515.13508 -515.13508 -5.3332946e-06 1.577698e-05 1.5327397e-05 -4.7104261e-05 -515.13508 0 Loop time of 0.561598 on 1 procs for 429 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.135002421 -515.135076131 -515.135076131 Force two-norm initial, final = 0.15519 9.3096e-08 Force max component initial, final = 0.149875 3.7284e-08 Final line search alpha, max atom move = 1 3.7284e-08 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50029 | 0.50029 | 0.50029 | 0.0 | 89.08 Neigh | 0.0083292 | 0.0083292 | 0.0083292 | 0.0 | 1.48 Comm | 0.013454 | 0.013454 | 0.013454 | 0.0 | 2.40 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.08 Other | | 0.03895 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811613 -515.03977 -515.03977 475.87666 -58.292308 -80.13266 1566.055 -515.03977 0 811700 -515.04698 -515.04698 -9.7574359 0.78171079 -4.8004899 -25.253529 -515.04698 0 811800 -515.04703 -515.04703 -0.68076813 -0.82387444 -1.6409596 0.4225296 -515.04703 0 811900 -515.04703 -515.04703 0.14017646 0.11582431 0.13701312 0.16769196 -515.04703 0 812000 -515.04703 -515.04703 0.023502439 0.025863594 0.023597759 0.021045963 -515.04703 0 812100 -515.04703 -515.04703 -2.8897822e-05 -1.6284804e-05 -4.2670771e-05 -2.7737892e-05 -515.04703 0 812200 -515.04703 -515.04703 -2.3165684e-08 -6.7883117e-08 -8.438508e-08 8.2771145e-08 -515.04703 0 812291 -515.04703 -515.04703 1.2331907e-08 7.3845839e-09 1.7970024e-09 2.7814134e-08 -515.04703 0 Loop time of 0.876406 on 1 procs for 678 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.039773526 -515.047029772 -515.047029772 Force two-norm initial, final = 1.30695 2.70387e-11 Force max component initial, final = 1.23963 2.20153e-11 Final line search alpha, max atom move = 1 2.20153e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73959 | 0.73959 | 0.73959 | 0.0 | 84.39 Neigh | 0.041719 | 0.041719 | 0.041719 | 0.0 | 4.76 Comm | 0.023274 | 0.023274 | 0.023274 | 0.0 | 2.66 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.08 Other | | 0.07105 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812291 -514.96534 -514.96534 267.2409 -368.28461 -124.16256 1294.1699 -514.96534 0 812300 -514.96976 -514.96976 -253.41034 -498.38841 -119.56452 -142.27809 -514.96976 0 812400 -514.97053 -514.97053 9.2402024 4.5553538 14.400772 8.7644811 -514.97053 0 812500 -514.97053 -514.97053 -0.23290055 -0.12094273 -0.51374372 -0.064015184 -514.97053 0 812600 -514.97053 -514.97053 -0.46209066 -0.47575715 -0.28040813 -0.6301067 -514.97053 0 812700 -514.97053 -514.97053 0.05279564 0.07343363 0.021447835 0.063505454 -514.97053 0 812800 -514.97053 -514.97053 -0.0029839 -0.010734539 -0.012141714 0.013924552 -514.97053 0 812900 -514.97053 -514.97053 -6.515604e-06 4.6042511e-05 4.6968183e-05 -0.00011255751 -514.97053 0 813000 -514.97053 -514.97053 -2.7744387e-07 -1.5837396e-06 1.7097621e-05 -1.6346213e-05 -514.97053 0 813100 -514.97053 -514.97053 -9.873381e-08 -1.2268796e-07 -1.209132e-07 -5.260027e-08 -514.97053 0 813131 -514.97053 -514.97053 -1.2169506e-10 6.7788282e-09 -4.4440879e-09 -2.6998254e-09 -514.97053 0 Loop time of 1.11107 on 1 procs for 840 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.96533722 -514.970532788 -514.970532788 Force two-norm initial, final = 1.1248 1.41753e-11 Force max component initial, final = 1.02476 5.36962e-12 Final line search alpha, max atom move = 1 5.36962e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91686 | 0.91686 | 0.91686 | 0.0 | 82.52 Neigh | 0.0561 | 0.0561 | 0.0561 | 0.0 | 5.05 Comm | 0.028837 | 0.028837 | 0.028837 | 0.0 | 2.60 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.08 Other | | 0.1082 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813131 -514.9007 -514.9007 204.76338 -329.06498 -137.60061 1080.9557 -514.9007 0 813200 -514.90441 -514.90441 -17.738165 -32.116018 -4.0563812 -17.042096 -514.90441 0 813300 -514.90444 -514.90444 -1.7500834 -0.28769558 -2.2697192 -2.6928355 -514.90444 0 813400 -514.90444 -514.90444 0.35841351 0.41131502 0.31116277 0.35276274 -514.90444 0 813500 -514.90444 -514.90444 0.087599418 0.11584176 0.064849494 0.082106997 -514.90444 0 813600 -514.90444 -514.90444 6.4261325e-07 7.6415241e-07 -2.0086871e-07 1.3645561e-06 -514.90444 0 813700 -514.90444 -514.90444 6.4674552e-08 1.9365319e-08 1.1788868e-07 5.676966e-08 -514.90444 0 813708 -514.90444 -514.90444 9.6835814e-08 3.618814e-08 1.0384949e-07 1.5046981e-07 -514.90444 0 Loop time of 0.815578 on 1 procs for 577 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.900695324 -514.904437845 -514.904437845 Force two-norm initial, final = 0.948761 1.51035e-10 Force max component initial, final = 0.856112 1.19156e-10 Final line search alpha, max atom move = 1 1.19156e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69848 | 0.69848 | 0.69848 | 0.0 | 85.64 Neigh | 0.037396 | 0.037396 | 0.037396 | 0.0 | 4.59 Comm | 0.02085 | 0.02085 | 0.02085 | 0.0 | 2.56 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.07 Other | | 0.0581 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813708 -514.84731 -514.84731 184.66572 -252.57912 -104.58432 911.1606 -514.84731 0 813800 -514.84989 -514.84989 4.1353694 9.8711864 -5.2559675 7.7908892 -514.84989 0 813900 -514.84989 -514.84989 -0.87605637 -0.62490995 -0.73840206 -1.2648571 -514.84989 0 814000 -514.84989 -514.84989 0.51251595 0.21522762 0.77979422 0.54252601 -514.84989 0 814100 -514.84989 -514.84989 0.21800259 -0.049501718 0.25419857 0.44931093 -514.84989 0 814200 -514.84989 -514.84989 -0.011269063 0.0027779179 -0.047812675 0.011227568 -514.84989 0 814300 -514.84989 -514.84989 -0.0014377148 -0.0021322414 -0.0016566312 -0.00052427174 -514.84989 0 814400 -514.84989 -514.84989 -1.2324517e-05 1.9666498e-06 -1.2325848e-05 -2.6614352e-05 -514.84989 0 814412 -514.84989 -514.84989 9.9355899e-06 2.0137871e-05 -3.1254829e-05 4.0923728e-05 -514.84989 0 Loop time of 0.921826 on 1 procs for 704 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.847306655 -514.849891204 -514.849891204 Force two-norm initial, final = 0.792215 4.39891e-08 Force max component initial, final = 0.721762 3.2414e-08 Final line search alpha, max atom move = 1 3.2414e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77934 | 0.77934 | 0.77934 | 0.0 | 84.54 Neigh | 0.040792 | 0.040792 | 0.040792 | 0.0 | 4.43 Comm | 0.024458 | 0.024458 | 0.024458 | 0.0 | 2.65 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.07 Other | | 0.07639 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814412 -514.80611 -514.80611 146.7436 -182.27966 -86.29101 708.80147 -514.80611 0 814500 -514.80766 -514.80766 -1.4695794 5.5294659 -7.719642 -2.2185622 -514.80766 0 814600 -514.80767 -514.80767 -0.032383839 -2.0392694 0.77921776 1.1629002 -514.80767 0 814700 -514.80767 -514.80767 -0.045408572 -0.054942192 -0.10064465 0.019361123 -514.80767 0 814800 -514.80767 -514.80767 0.031544964 0.13199965 -0.47237107 0.43500632 -514.80767 0 814848 -514.80767 -514.80767 0.0006455802 -0.0041513133 0.0016742982 0.0044137558 -514.80767 0 Loop time of 0.565935 on 1 procs for 436 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.806112437 -514.807667584 -514.807667584 Force two-norm initial, final = 0.61371 6.56981e-06 Force max component initial, final = 0.561554 3.49659e-06 Final line search alpha, max atom move = 1 3.49659e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46278 | 0.46278 | 0.46278 | 0.0 | 81.77 Neigh | 0.042099 | 0.042099 | 0.042099 | 0.0 | 7.44 Comm | 0.014889 | 0.014889 | 0.014889 | 0.0 | 2.63 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.07 Other | | 0.04567 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814848 -514.77736 -514.77736 104.2296 -112.58801 -71.246269 496.52307 -514.77736 0 814900 -514.77811 -514.77811 -1.3178209 0.13308569 -3.181036 -0.90551248 -514.77811 0 815000 -514.77813 -514.77813 0.88696173 -0.35921304 0.69024729 2.3298509 -514.77813 0 815100 -514.77813 -514.77813 0.91961898 0.1656866 1.7204528 0.87271757 -514.77813 0 815200 -514.77813 -514.77813 0.029645655 0.20322175 0.025195995 -0.13948078 -514.77813 0 815300 -514.77813 -514.77813 -0.00045519729 -0.0015293393 -0.0034023196 0.0035660671 -514.77813 0 815400 -514.77813 -514.77813 -0.00015478539 -0.00018930508 -0.00039961476 0.00012456367 -514.77813 0 815500 -514.77813 -514.77813 -1.5229582e-06 8.4820399e-07 -1.3325981e-06 -4.0844804e-06 -514.77813 0 815600 -514.77813 -514.77813 -1.0371962e-08 -1.0309668e-08 -1.2572549e-08 -8.2336685e-09 -514.77813 0 815653 -514.77813 -514.77813 1.9304788e-09 -3.1724716e-09 2.6539729e-09 6.309935e-09 -514.77813 0 Loop time of 1.07095 on 1 procs for 805 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.777359077 -514.778125621 -514.778125621 Force two-norm initial, final = 0.428308 6.95431e-12 Force max component initial, final = 0.393424 4.99949e-12 Final line search alpha, max atom move = 1 4.99949e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91659 | 0.91659 | 0.91659 | 0.0 | 85.59 Neigh | 0.027488 | 0.027488 | 0.027488 | 0.0 | 2.57 Comm | 0.027799 | 0.027799 | 0.027799 | 0.0 | 2.60 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.08 Other | | 0.098 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 45 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815653 -514.76118 -514.76118 59.187739 -43.967134 -58.344764 279.87511 -514.76118 0 815700 -514.76142 -514.76142 -33.594465 -32.757532 -16.365093 -51.66077 -514.76142 0 815800 -514.76143 -514.76143 0.8038996 2.5584386 -0.96391768 0.81717789 -514.76143 0 815900 -514.76143 -514.76143 -0.23172373 0.039196054 -0.49713138 -0.23723585 -514.76143 0 816000 -514.76143 -514.76143 -0.092453735 0.039446269 -0.17393575 -0.14287173 -514.76143 0 816100 -514.76143 -514.76143 0.0049545169 0.0019373523 0.0048302992 0.0080958993 -514.76143 0 816200 -514.76143 -514.76143 -9.6123307e-05 0.00018960839 -2.6251003e-05 -0.00045172731 -514.76143 0 816300 -514.76143 -514.76143 7.6356171e-07 -4.0650395e-06 3.891326e-06 2.4643986e-06 -514.76143 0 816400 -514.76143 -514.76143 1.0820998e-08 -1.1115889e-08 4.9737714e-08 -6.1588311e-09 -514.76143 0 816413 -514.76143 -514.76143 1.2687397e-08 9.4590776e-09 6.1067278e-08 -3.2464165e-08 -514.76143 0 Loop time of 0.986984 on 1 procs for 760 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.761178244 -514.761429501 -514.761429501 Force two-norm initial, final = 0.241343 6.09162e-11 Force max component initial, final = 0.221781 4.83947e-11 Final line search alpha, max atom move = 1 4.83947e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87056 | 0.87056 | 0.87056 | 0.0 | 88.20 Neigh | 0.018183 | 0.018183 | 0.018183 | 0.0 | 1.84 Comm | 0.02442 | 0.02442 | 0.02442 | 0.0 | 2.47 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.08 Other | | 0.07289 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816413 -514.75762 -514.75762 13.415286 23.671523 -46.642982 63.217318 -514.75762 0 816500 -514.75764 -514.75764 0.39880939 -0.034164063 -4.5897676 5.8203598 -514.75764 0 816600 -514.75764 -514.75764 0.12811505 0.73084656 0.56770697 -0.91420839 -514.75764 0 816700 -514.75764 -514.75764 0.0076849491 -0.030450687 -0.053829812 0.10733535 -514.75764 0 816800 -514.75764 -514.75764 -0.013530033 -0.019245839 -0.0087376205 -0.012606641 -514.75764 0 816900 -514.75764 -514.75764 0.00011414086 9.6312278e-05 0.00014034571 0.0001057646 -514.75764 0 817000 -514.75764 -514.75764 -1.394758e-06 -1.2537586e-06 -1.3896503e-06 -1.5408652e-06 -514.75764 0 817100 -514.75764 -514.75764 1.2530931e-08 3.6000056e-08 -1.2903383e-08 1.4496119e-08 -514.75764 0 817200 -514.75764 -514.75764 -1.5757663e-08 -2.0619316e-08 -7.3814423e-09 -1.927223e-08 -514.75764 0 817300 -514.75764 -514.75764 -1.5877619e-09 8.8802861e-11 -2.2739206e-11 -4.8293495e-09 -514.75764 0 817400 -514.75764 -514.75764 -7.6592008e-09 -1.1323372e-08 -7.9867763e-09 -3.6674544e-09 -514.75764 0 817455 -514.75764 -514.75764 -2.1188556e-09 -1.2181324e-09 -3.506172e-09 -1.6322626e-09 -514.75764 0 Loop time of 1.29053 on 1 procs for 1042 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.757615738 -514.757638581 -514.757638581 Force two-norm initial, final = 0.0688939 3.46588e-12 Force max component initial, final = 0.0500977 2.77862e-12 Final line search alpha, max atom move = 1 2.77862e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1526 | 1.1526 | 1.1526 | 0.0 | 89.31 Neigh | 0.0036755 | 0.0036755 | 0.0036755 | 0.0 | 0.28 Comm | 0.032493 | 0.032493 | 0.032493 | 0.0 | 2.52 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.08 Other | | 0.1005 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817455 -514.76667 -514.76667 -31.449166 90.787431 -35.309485 -149.82544 -514.76667 0 817500 -514.76675 -514.76675 4.8133275 -0.073334135 16.166449 -1.6531328 -514.76675 0 817600 -514.76675 -514.76675 1.8366851 3.7077414 1.0883966 0.71391724 -514.76675 0 817700 -514.76675 -514.76675 1.5029176 1.9530957 0.81022911 1.745428 -514.76675 0 817800 -514.76675 -514.76675 -1.2733911 -1.3597496 -0.73128572 -1.7291381 -514.76675 0 817900 -514.76675 -514.76675 0.32476533 0.43947932 0.1933345 0.34148215 -514.76675 0 818000 -514.76675 -514.76675 -0.0020647084 -0.0087435405 -0.00077793352 0.0033273488 -514.76675 0 818100 -514.76675 -514.76675 8.2637865e-05 -0.00011246288 -0.0023231156 0.0026834921 -514.76675 0 818200 -514.76675 -514.76675 -0.00045953466 -0.00044822079 -0.00045075552 -0.00047962768 -514.76675 0 818300 -514.76675 -514.76675 -5.2292353e-08 2.0551282e-07 1.2942526e-07 -4.9181513e-07 -514.76675 0 818400 -514.76675 -514.76675 -2.4025925e-09 3.8534261e-10 -5.3056147e-09 -2.2875055e-09 -514.76675 0 818500 -514.76675 -514.76675 2.251241e-09 -2.1382627e-11 3.5695415e-09 3.205564e-09 -514.76675 0 818504 -514.76675 -514.76675 -1.5211976e-09 3.0794223e-10 -5.7087586e-09 8.3722354e-10 -514.76675 0 Loop time of 1.34355 on 1 procs for 1049 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.766672113 -514.766754398 -514.766754398 Force two-norm initial, final = 0.147851 4.7669e-12 Force max component initial, final = 0.118733 4.52405e-12 Final line search alpha, max atom move = 1 4.52405e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1675 | 1.1675 | 1.1675 | 0.0 | 86.90 Neigh | 0.030002 | 0.030002 | 0.030002 | 0.0 | 2.23 Comm | 0.044371 | 0.044371 | 0.044371 | 0.0 | 3.30 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.08 Other | | 0.1003 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818504 -514.78831 -514.78831 -73.827337 157.97694 -23.548866 -355.91008 -514.78831 0 818600 -514.78873 -514.78873 0.72214867 0.99582992 0.65049053 0.52012555 -514.78873 0 818700 -514.78873 -514.78873 0.51365354 0.23919018 0.85699725 0.4447732 -514.78873 0 818800 -514.78873 -514.78873 0.050187913 -0.024802142 0.060588199 0.11477768 -514.78873 0 818900 -514.78873 -514.78873 -0.024038574 -0.0185214 -0.0075166471 -0.046077674 -514.78873 0 819000 -514.78873 -514.78873 -3.8089131e-07 -5.721141e-07 -4.6914161e-07 -1.014182e-07 -514.78873 0 819100 -514.78873 -514.78873 4.4210587e-09 -4.1959833e-10 -1.7281108e-08 3.0963882e-08 -514.78873 0 819158 -514.78873 -514.78873 1.3794441e-08 -2.7676125e-08 4.7602138e-08 2.1457312e-08 -514.78873 0 Loop time of 0.810791 on 1 procs for 654 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.788309154 -514.788730152 -514.788730152 Force two-norm initial, final = 0.323632 4.71521e-11 Force max component initial, final = 0.282043 3.77212e-11 Final line search alpha, max atom move = 1 3.77212e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69704 | 0.69704 | 0.69704 | 0.0 | 85.97 Neigh | 0.017319 | 0.017319 | 0.017319 | 0.0 | 2.14 Comm | 0.020675 | 0.020675 | 0.020675 | 0.0 | 2.55 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.08 Other | | 0.075 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819158 -514.82242 -514.82242 -112.11802 225.77666 -10.537161 -551.59356 -514.82242 0 819200 -514.82342 -514.82342 -7.1470824 -35.1789 10.248635 3.4890175 -514.82342 0 819300 -514.82344 -514.82344 -7.3604362 -9.3990696 -8.0472941 -4.6349448 -514.82344 0 819400 -514.82344 -514.82344 -1.3242894 -1.5575299 -1.7713149 -0.64402348 -514.82344 0 819500 -514.82344 -514.82344 0.42422181 0.38013985 0.35177229 0.54075328 -514.82344 0 819594 -514.82344 -514.82344 -0.0070347508 -0.0073739626 -0.0077738108 -0.0059564792 -514.82344 0 Loop time of 0.47207 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.822423485 -514.823444115 -514.823444115 Force two-norm initial, final = 0.495089 1.19561e-05 Force max component initial, final = 0.437084 6.15957e-06 Final line search alpha, max atom move = 1 6.15957e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4009 | 0.4009 | 0.4009 | 0.0 | 84.92 Neigh | 0.019648 | 0.019648 | 0.019648 | 0.0 | 4.16 Comm | 0.013688 | 0.013688 | 0.013688 | 0.0 | 2.90 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.09 Other | | 0.03731 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819594 -514.86878 -514.86878 -143.58854 295.9945 4.7327349 -731.49286 -514.86878 0 819600 -514.87017 -514.87017 -107.04071 -0.13756453 -248.51932 -72.46524 -514.87017 0 819700 -514.87062 -514.87062 -9.7881915 -23.696087 -5.3049279 -0.36355972 -514.87062 0 819800 -514.87062 -514.87062 0.35054178 2.4390864 -0.47592351 -0.91153753 -514.87062 0 819900 -514.87062 -514.87062 0.0062030257 -0.15779092 0.076475558 0.09992444 -514.87062 0 820000 -514.87062 -514.87062 0.01250066 -0.00058919093 0.015684296 0.022406874 -514.87062 0 820100 -514.87062 -514.87062 -0.00010559304 -0.00010743271 -0.00011440724 -9.4939176e-05 -514.87062 0 820200 -514.87062 -514.87062 -1.0390853e-06 -1.757156e-06 -4.7395931e-07 -8.8614069e-07 -514.87062 0 820276 -514.87062 -514.87062 -1.0349162e-08 -4.0196094e-09 -7.455662e-09 -1.9572215e-08 -514.87062 0 Loop time of 0.792588 on 1 procs for 682 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.868783034 -514.870624616 -514.870624616 Force two-norm initial, final = 0.655951 1.74342e-11 Force max component initial, final = 0.579578 1.55088e-11 Final line search alpha, max atom move = 1 1.55088e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67272 | 0.67272 | 0.67272 | 0.0 | 84.88 Neigh | 0.033111 | 0.033111 | 0.033111 | 0.0 | 4.18 Comm | 0.022861 | 0.022861 | 0.022861 | 0.0 | 2.88 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.08 Other | | 0.06309 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820276 -514.9267 -514.9267 -177.3811 343.46617 21.989953 -897.59943 -514.9267 0 820300 -514.9294 -514.9294 0.64003186 29.229838 -13.531976 -13.777767 -514.9294 0 820400 -514.92957 -514.92957 2.5534629 0.90114658 -1.5939598 8.353202 -514.92957 0 820500 -514.92957 -514.92957 -1.9293414 -0.75061752 -2.1577074 -2.8796994 -514.92957 0 820600 -514.92957 -514.92957 -0.5010859 -1.6117507 0.37048682 -0.26199381 -514.92957 0 820700 -514.92957 -514.92957 -0.16863073 -0.13143606 0.036904145 -0.41136027 -514.92957 0 820800 -514.92957 -514.92957 -0.030180566 0.057509985 -0.12933864 -0.018713039 -514.92957 0 820900 -514.92957 -514.92957 -0.013700378 -0.047952837 0.0023032939 0.0045484101 -514.92957 0 821000 -514.92957 -514.92957 0.0054582627 0.0015746171 0.0054424152 0.0093577556 -514.92957 0 821100 -514.92957 -514.92957 2.0177493e-06 -7.3524645e-06 -1.0833648e-05 2.423936e-05 -514.92957 0 821200 -514.92957 -514.92957 4.7181927e-08 8.0650929e-09 -1.7854728e-07 3.1202797e-07 -514.92957 0 821252 -514.92957 -514.92957 -2.6974605e-09 -3.2408264e-08 6.3129789e-09 1.8002904e-08 -514.92957 0 Loop time of 1.09747 on 1 procs for 976 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.926703415 -514.929570828 -514.929570828 Force two-norm initial, final = 0.800303 3.32255e-11 Force max component initial, final = 0.711094 2.56666e-11 Final line search alpha, max atom move = 1 2.56666e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94606 | 0.94606 | 0.94606 | 0.0 | 86.20 Neigh | 0.029561 | 0.029561 | 0.029561 | 0.0 | 2.69 Comm | 0.031136 | 0.031136 | 0.031136 | 0.0 | 2.84 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.08 Other | | 0.08955 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821252 -514.99778 -514.99778 -302.86829 256.84846 32.24504 -1197.6984 -514.99778 0 821300 -515.0024 -515.0024 -259.50414 -268.3332 -242.02113 -268.1581 -515.0024 0 821400 -515.00255 -515.00255 7.1617097 5.3575708 8.9672027 7.1603555 -515.00255 0 821500 -515.00255 -515.00255 -0.27903067 -0.27878657 -0.26527234 -0.2930331 -515.00255 0 821600 -515.00255 -515.00255 -0.016049393 0.016760785 -0.026375805 -0.038533159 -515.00255 0 821700 -515.00255 -515.00255 0.0037540541 0.019466692 -0.007595549 -0.00060898131 -515.00255 0 821800 -515.00255 -515.00255 -0.0021896515 -0.0020351169 -0.0036188821 -0.00091495555 -515.00255 0 821853 -515.00255 -515.00255 -1.2387904e-05 -0.00026384057 -0.00055818205 0.0007848589 -515.00255 0 Loop time of 0.696829 on 1 procs for 601 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.997781517 -515.002553583 -515.002553583 Force two-norm initial, final = 1.01542 9.88358e-07 Force max component initial, final = 0.94867 6.21729e-07 Final line search alpha, max atom move = 1 6.21729e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58116 | 0.58116 | 0.58116 | 0.0 | 83.40 Neigh | 0.033818 | 0.033818 | 0.033818 | 0.0 | 4.85 Comm | 0.019619 | 0.019619 | 0.019619 | 0.0 | 2.82 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.08 Other | | 0.06158 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821853 -515.086 -515.086 -475.00196 84.662118 43.97136 -1553.6394 -515.086 0 821900 -515.09288 -515.09288 23.916957 -5.3079955 -13.943646 91.002513 -515.09288 0 822000 -515.0934 -515.0934 1.6093811 -8.2159618 8.3129794 4.7311258 -515.0934 0 822100 -515.0934 -515.0934 -1.096965 -1.1415273 -1.2172803 -0.93208733 -515.0934 0 822200 -515.09341 -515.09341 -0.31275831 -0.47602159 0.18027586 -0.64252919 -515.09341 0 822300 -515.09341 -515.09341 -0.003278883 0.013111761 -0.0097594403 -0.01318897 -515.09341 0 822400 -515.09341 -515.09341 -0.0056000607 -0.00034901128 -0.040756918 0.024305747 -515.09341 0 822500 -515.09341 -515.09341 -0.0141229 -0.0069404572 -0.024825973 -0.010602269 -515.09341 0 822600 -515.09341 -515.09341 -0.00048733374 -0.00030986818 -0.00067046708 -0.00048166596 -515.09341 0 822700 -515.09341 -515.09341 -9.0238324e-08 1.7395025e-07 -2.8899988e-07 -1.5566534e-07 -515.09341 0 822800 -515.09341 -515.09341 5.1483164e-08 4.9642912e-08 7.8404458e-08 2.6402123e-08 -515.09341 0 822900 -515.09341 -515.09341 5.2376012e-09 5.6702378e-09 2.6108677e-09 7.4316983e-09 -515.09341 0 822903 -515.09341 -515.09341 3.9638489e-09 3.4613027e-09 1.1035027e-08 -2.6047834e-09 -515.09341 0 Loop time of 1.28304 on 1 procs for 1050 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.085999108 -515.093405203 -515.093405203 Force two-norm initial, final = 1.28187 9.64446e-12 Force max component initial, final = 1.23025 8.7338e-12 Final line search alpha, max atom move = 1 8.7338e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0851 | 1.0851 | 1.0851 | 0.0 | 84.57 Neigh | 0.055724 | 0.055724 | 0.055724 | 0.0 | 4.34 Comm | 0.035626 | 0.035626 | 0.035626 | 0.0 | 2.78 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.08 Other | | 0.1054 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 105 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822903 -515.1961 -515.1961 -565.29734 -69.258991 71.869635 -1698.5027 -515.1961 0 823000 -515.20521 -515.20521 -28.60735 -56.003097 -17.53801 -12.280942 -515.20521 0 823100 -515.20525 -515.20525 0.4487845 0.66220259 0.63351989 0.050631012 -515.20525 0 823200 -515.20526 -515.20526 0.014437689 0.037619084 -0.0074513394 0.013145322 -515.20526 0 823300 -515.20526 -515.20526 -0.0040783957 -0.027233874 0.0043437023 0.010654985 -515.20526 0 823380 -515.20526 -515.20526 0.00010866175 -0.00043214646 0.00041127003 0.00034686167 -515.20526 0 Loop time of 0.596051 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.196099019 -515.205255933 -515.205255933 Force two-norm initial, final = 1.40406 8.34769e-07 Force max component initial, final = 1.34434 3.41857e-07 Final line search alpha, max atom move = 1 3.41857e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48401 | 0.48401 | 0.48401 | 0.0 | 81.20 Neigh | 0.048301 | 0.048301 | 0.048301 | 0.0 | 8.10 Comm | 0.017846 | 0.017846 | 0.017846 | 0.0 | 2.99 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.08 Other | | 0.04531 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823380 -515.3253 -515.3253 -492.12042 88.919479 137.48166 -1702.7624 -515.3253 0 823400 -515.33388 -515.33388 56.245281 52.196246 59.503204 57.036392 -515.33388 0 823500 -515.335 -515.335 -21.165658 -4.7256356 -44.225988 -14.545351 -515.335 0 823600 -515.33504 -515.33504 -0.50868819 0.62215905 -0.81143497 -1.3367887 -515.33504 0 823700 -515.33504 -515.33504 -0.54078378 -1.50292 0.82151589 -0.94094717 -515.33504 0 823800 -515.33504 -515.33504 0.023600474 -0.0055279103 0.047939546 0.028389786 -515.33504 0 823900 -515.33504 -515.33504 0.027868129 0.027489839 0.053979579 0.0021349691 -515.33504 0 824000 -515.33504 -515.33504 0.00099309228 0.00059741753 0.0010129256 0.0013689337 -515.33504 0 824100 -515.33504 -515.33504 -0.0006727548 -0.00060952775 -0.00079506546 -0.00061367118 -515.33504 0 824200 -515.33504 -515.33504 3.8194178e-08 1.0542357e-07 -9.950582e-08 1.0866478e-07 -515.33504 0 824280 -515.33504 -515.33504 -1.7272512e-08 -2.9190736e-08 4.2449116e-09 -2.6871711e-08 -515.33504 0 Loop time of 1.08705 on 1 procs for 900 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.325299252 -515.33504311 -515.33504311 Force two-norm initial, final = 1.41667 3.16761e-11 Force max component initial, final = 1.34702 2.30796e-11 Final line search alpha, max atom move = 1 2.30796e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90395 | 0.90395 | 0.90395 | 0.0 | 83.16 Neigh | 0.065819 | 0.065819 | 0.065819 | 0.0 | 6.05 Comm | 0.031712 | 0.031712 | 0.031712 | 0.0 | 2.92 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.08 Other | | 0.08448 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824280 -515.46654 -515.46654 -448.54206 187.81282 126.74566 -1660.1847 -515.46654 0 824300 -515.47507 -515.47507 70.114299 -129.52849 16.058733 323.81265 -515.47507 0 824400 -515.47638 -515.47638 -1.1854069 10.950831 2.587272 -17.094324 -515.47638 0 824500 -515.47638 -515.47638 0.94223262 0.80904228 0.95804784 1.0596077 -515.47638 0 824600 -515.47638 -515.47638 -0.060482996 -0.034866932 -0.055442186 -0.09113987 -515.47638 0 824700 -515.47638 -515.47638 -0.0018127393 -0.0072809603 -0.00013474284 0.0019774851 -515.47638 0 824800 -515.47638 -515.47638 -4.7083904e-07 -8.3862252e-06 -3.0716786e-06 1.0045387e-05 -515.47638 0 824900 -515.47638 -515.47638 5.4185664e-07 7.2336571e-07 4.0995299e-07 4.9225124e-07 -515.47638 0 825000 -515.47638 -515.47638 -7.4195372e-10 2.1631051e-08 -1.5277736e-08 -8.5791756e-09 -515.47638 0 825025 -515.47638 -515.47638 7.3168239e-09 -1.5378967e-08 1.0747934e-08 2.6581505e-08 -515.47638 0 Loop time of 0.918134 on 1 procs for 745 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.466537294 -515.476383264 -515.476383264 Force two-norm initial, final = 1.3925 2.59876e-11 Force max component initial, final = 1.31274 2.10223e-11 Final line search alpha, max atom move = 1 2.10223e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77323 | 0.77323 | 0.77323 | 0.0 | 84.22 Neigh | 0.044585 | 0.044585 | 0.044585 | 0.0 | 4.86 Comm | 0.026235 | 0.026235 | 0.026235 | 0.0 | 2.86 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.09 Other | | 0.07314 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825025 -515.61238 -515.61238 -344.58261 290.60064 201.06842 -1525.4169 -515.61238 0 825100 -515.62099 -515.62099 -18.475928 -30.73632 5.6709925 -30.362458 -515.62099 0 825200 -515.62125 -515.62125 1.3145543 11.109266 -9.0051096 1.8395062 -515.62125 0 825300 -515.62127 -515.62127 -2.5304556 -2.2244507 -3.0121941 -2.354722 -515.62127 0 825400 -515.62127 -515.62127 -0.49534566 -0.10270043 -0.42437164 -0.95896491 -515.62127 0 825500 -515.62127 -515.62127 -0.001152648 0.024371259 0.024824099 -0.052653302 -515.62127 0 825600 -515.62127 -515.62127 7.2714581e-05 0.0013482704 -0.0007819142 -0.00034821247 -515.62127 0 825700 -515.62127 -515.62127 8.1200603e-07 1.2522362e-06 1.8245256e-06 -6.407437e-07 -515.62127 0 825800 -515.62127 -515.62127 4.6477804e-08 3.7238087e-08 2.8065385e-07 -1.7845853e-07 -515.62127 0 825900 -515.62127 -515.62127 -1.7118577e-08 -1.0951242e-08 -1.7002056e-08 -2.3402434e-08 -515.62127 0 825981 -515.62127 -515.62127 -2.3660337e-09 -1.6350887e-09 -4.6764129e-09 -7.8659956e-10 -515.62127 0 Loop time of 1.14805 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.612383173 -515.621266733 -515.621266733 Force two-norm initial, final = 1.30486 4.21171e-12 Force max component initial, final = 1.20569 3.69489e-12 Final line search alpha, max atom move = 1 3.69489e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96602 | 0.96602 | 0.96602 | 0.0 | 84.14 Neigh | 0.057196 | 0.057196 | 0.057196 | 0.0 | 4.98 Comm | 0.032901 | 0.032901 | 0.032901 | 0.0 | 2.87 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.08 Other | | 0.09079 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 108 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825981 -515.75301 -515.75301 -280.4204 291.71138 212.52601 -1345.4986 -515.75301 0 826000 -515.75929 -515.75929 -14.826895 121.4358 -289.52066 123.60417 -515.75929 0 826100 -515.7602 -515.7602 -0.45185773 -7.6951992 -2.7670914 9.1067174 -515.7602 0 826200 -515.76021 -515.76021 4.6089722 7.8807818 1.7732958 4.172839 -515.76021 0 826300 -515.76021 -515.76021 -1.9102198 1.2289193 -4.2075022 -2.7520766 -515.76021 0 826400 -515.76021 -515.76021 0.22709409 0.10515521 0.29706095 0.27906612 -515.76021 0 826500 -515.76021 -515.76021 0.1811312 -0.10209217 0.053372334 0.59211344 -515.76021 0 826555 -515.76021 -515.76021 -0.12495905 -0.049106182 -0.041465012 -0.28430595 -515.76021 0 Loop time of 0.676398 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.753006337 -515.760207457 -515.760207457 Force two-norm initial, final = 1.16388 0.000238428 Force max component initial, final = 1.06314 0.000224698 Final line search alpha, max atom move = 1 0.000224698 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5687 | 0.5687 | 0.5687 | 0.0 | 84.08 Neigh | 0.035267 | 0.035267 | 0.035267 | 0.0 | 5.21 Comm | 0.019452 | 0.019452 | 0.019452 | 0.0 | 2.88 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.08 Other | | 0.05231 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826555 -515.87791 -515.87791 -241.46689 147.78285 290.20674 -1162.3903 -515.87791 0 826600 -515.88286 -515.88286 -19.998814 -34.882467 -18.160308 -6.9536674 -515.88286 0 826700 -515.88309 -515.88309 3.2406363 -1.4182094 -1.1941783 12.334297 -515.88309 0 826800 -515.88309 -515.88309 -1.6542902 0.058365685 -3.0021904 -2.0190459 -515.88309 0 826900 -515.88309 -515.88309 -0.42542385 -0.15870673 -1.164099 0.04653415 -515.88309 0 827000 -515.88309 -515.88309 -0.059455439 -0.036533738 -0.086658902 -0.055173678 -515.88309 0 827094 -515.88309 -515.88309 -0.0025659685 -0.057924295 0.042876923 0.0073494662 -515.88309 0 Loop time of 0.64831 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.877914032 -515.883089839 -515.883089839 Force two-norm initial, final = 1.00596 5.86914e-05 Force max component initial, final = 0.918233 4.57429e-05 Final line search alpha, max atom move = 1 4.57429e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54153 | 0.54153 | 0.54153 | 0.0 | 83.53 Neigh | 0.037442 | 0.037442 | 0.037442 | 0.0 | 5.78 Comm | 0.018655 | 0.018655 | 0.018655 | 0.0 | 2.88 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.08 Other | | 0.05005 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827094 -515.97534 -515.97534 -267.67574 -215.11995 348.67144 -936.57872 -515.97534 0 827100 -515.97764 -515.97764 -51.64055 -112.095 -8.8039351 -34.022713 -515.97764 0 827200 -515.97844 -515.97844 0.67827953 10.265626 -14.276286 6.0454983 -515.97844 0 827300 -515.97845 -515.97845 -5.1114533 -10.235357 -3.7954006 -1.3036022 -515.97845 0 827400 -515.97845 -515.97845 1.415466 2.092102 0.95883791 1.1954579 -515.97845 0 827500 -515.97845 -515.97845 -0.053462903 -0.033237341 -0.10796192 -0.019189446 -515.97845 0 827600 -515.97845 -515.97845 -7.9296574e-05 -0.00022304937 -0.00011726681 0.00010242645 -515.97845 0 827700 -515.97845 -515.97845 -7.819235e-06 -1.0547382e-05 -3.7814581e-06 -9.1288645e-06 -515.97845 0 827800 -515.97845 -515.97845 -2.3995591e-09 -5.0281473e-09 -7.5173337e-11 -2.0953568e-09 -515.97845 0 827864 -515.97845 -515.97845 -3.6928027e-09 -1.8854185e-09 -9.8939184e-09 7.0092876e-10 -515.97845 0 Loop time of 0.894976 on 1 procs for 770 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.975342159 -515.978454066 -515.978454066 Force two-norm initial, final = 0.844459 1.12435e-11 Force max component initial, final = 0.739711 7.81153e-12 Final line search alpha, max atom move = 1 7.81153e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75909 | 0.75909 | 0.75909 | 0.0 | 84.82 Neigh | 0.040864 | 0.040864 | 0.040864 | 0.0 | 4.57 Comm | 0.025033 | 0.025033 | 0.025033 | 0.0 | 2.80 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.09 Other | | 0.06906 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827864 -516.03546 -516.03546 -240.53838 -508.87323 411.43587 -624.17779 -516.03546 0 827900 -516.03677 -516.03677 28.249354 -55.242322 37.989517 102.00087 -516.03677 0 828000 -516.03683 -516.03683 -3.5205715 -2.1698787 -4.9016044 -3.4902315 -516.03683 0 828100 -516.03683 -516.03683 0.37733101 0.62103856 -1.4371261 1.9480805 -516.03683 0 828200 -516.03683 -516.03683 -0.1430585 0.30062335 -0.16532919 -0.56446967 -516.03683 0 828300 -516.03683 -516.03683 0.014415552 0.048884867 0.018514542 -0.024152752 -516.03683 0 828400 -516.03683 -516.03683 -1.7006934e-05 -4.5209832e-05 0.0002177679 -0.00022357887 -516.03683 0 828500 -516.03683 -516.03683 -1.3906675e-06 -1.4698117e-06 -1.4413386e-06 -1.2608523e-06 -516.03683 0 828600 -516.03683 -516.03683 -6.2405623e-09 -1.4213766e-08 9.6107647e-09 -1.4118686e-08 -516.03683 0 828700 -516.03683 -516.03683 -5.7070254e-09 -6.7128053e-09 -7.8404699e-09 -2.5678011e-09 -516.03683 0 828775 -516.03683 -516.03683 -4.3057185e-10 -5.8289058e-09 -1.3396864e-10 4.6711589e-09 -516.03683 0 Loop time of 1.07998 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.035456846 -516.036832706 -516.036832706 Force two-norm initial, final = 0.73151 6.25532e-12 Force max component initial, final = 0.492895 4.60313e-12 Final line search alpha, max atom move = 1 4.60313e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93167 | 0.93167 | 0.93167 | 0.0 | 86.27 Neigh | 0.029002 | 0.029002 | 0.029002 | 0.0 | 2.69 Comm | 0.030029 | 0.030029 | 0.030029 | 0.0 | 2.78 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.08 Other | | 0.08817 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828775 -516.05636 -516.05636 -79.547117 -521.69997 488.63025 -205.57163 -516.05636 0 828800 -516.05663 -516.05663 33.15729 51.535128 40.170502 7.7662382 -516.05663 0 828900 -516.05664 -516.05664 -0.064898345 0.40300492 0.22972069 -0.82742064 -516.05664 0 829000 -516.05664 -516.05664 -0.15793057 0.21645116 0.14564218 -0.83588505 -516.05664 0 829100 -516.05664 -516.05664 -0.0023550252 0.00057901996 -0.0078563748 0.00021227906 -516.05664 0 829107 -516.05664 -516.05664 0.016966103 0.010438732 0.02552856 0.014931017 -516.05664 0 Loop time of 0.389424 on 1 procs for 332 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.056360042 -516.056638858 -516.056638858 Force two-norm initial, final = 0.590246 2.47806e-05 Force max component initial, final = 0.411914 2.01502e-05 Final line search alpha, max atom move = 1 2.01502e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33476 | 0.33476 | 0.33476 | 0.0 | 85.96 Neigh | 0.011849 | 0.011849 | 0.011849 | 0.0 | 3.04 Comm | 0.010873 | 0.010873 | 0.010873 | 0.0 | 2.79 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.09 Other | | 0.0315 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829107 -516.04239 -516.04239 55.861038 -516.43618 533.68114 150.33815 -516.04239 0 829200 -516.0426 -516.0426 -9.404891 -14.195111 -6.2206242 -7.7989376 -516.0426 0 829300 -516.0426 -516.0426 0.0259594 0.068871481 -0.0049516802 0.0139584 -516.0426 0 829400 -516.0426 -516.0426 0.13576005 0.0043342693 0.21050231 0.19244358 -516.0426 0 829500 -516.0426 -516.0426 -0.00030058063 0.018145002 0.021068509 -0.040115253 -516.0426 0 829600 -516.0426 -516.0426 2.4703422e-05 -0.00046383778 -0.00041490847 0.00095285652 -516.0426 0 829700 -516.0426 -516.0426 -9.5597024e-08 8.4512357e-07 3.8391201e-07 -1.5158266e-06 -516.0426 0 829800 -516.0426 -516.0426 3.1845361e-09 2.3384723e-09 -5.8428083e-10 7.7994169e-09 -516.0426 0 829900 -516.0426 -516.0426 2.9388081e-09 2.2779464e-09 7.4372745e-09 -8.9879657e-10 -516.0426 0 829927 -516.0426 -516.0426 7.7915916e-09 1.1173449e-08 7.3376665e-09 4.8636591e-09 -516.0426 0 Loop time of 0.925553 on 1 procs for 820 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.042393892 -516.042601489 -516.042601489 Force two-norm initial, final = 0.599936 1.14397e-11 Force max component initial, final = 0.421355 8.82435e-12 Final line search alpha, max atom move = 1 8.82435e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81375 | 0.81375 | 0.81375 | 0.0 | 87.92 Neigh | 0.0093749 | 0.0093749 | 0.0093749 | 0.0 | 1.01 Comm | 0.025714 | 0.025714 | 0.025714 | 0.0 | 2.78 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.09 Other | | 0.07574 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829927 -516.00218 -516.00218 178.597 -450.79989 555.67769 430.9132 -516.00218 0 830000 -516.00283 -516.00283 0.28288957 -8.650292 17.692164 -8.1932037 -516.00283 0 830100 -516.00285 -516.00285 5.490092 2.2371153 8.9909528 5.2422078 -516.00285 0 830200 -516.00285 -516.00285 0.39719503 0.15215952 0.82063061 0.21879495 -516.00285 0 830300 -516.00285 -516.00285 0.002135523 -0.011831673 -0.030260862 0.048499103 -516.00285 0 830400 -516.00285 -516.00285 8.079083e-05 0.00054881466 -0.00010990406 -0.00019653811 -516.00285 0 830500 -516.00285 -516.00285 -6.3354165e-06 5.080863e-05 -5.5142944e-05 -1.4671935e-05 -516.00285 0 830541 -516.00285 -516.00285 -5.8064883e-06 -7.4229834e-06 -4.4435525e-07 -9.5521261e-06 -516.00285 0 Loop time of 0.753179 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.002175248 -516.002846979 -516.002846979 Force two-norm initial, final = 0.668426 1.06432e-08 Force max component initial, final = 0.438735 7.54163e-09 Final line search alpha, max atom move = 1 7.54163e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6382 | 0.6382 | 0.6382 | 0.0 | 84.73 Neigh | 0.029874 | 0.029874 | 0.029874 | 0.0 | 3.97 Comm | 0.021674 | 0.021674 | 0.021674 | 0.0 | 2.88 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.08 Other | | 0.0627 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830541 -515.94602 -515.94602 228.39776 -418.81198 502.42896 601.57631 -515.94602 0 830600 -515.94712 -515.94712 -23.704361 -21.639368 -38.723307 -10.750407 -515.94712 0 830700 -515.94716 -515.94716 4.0175429 2.731514 4.8549121 4.4662025 -515.94716 0 830800 -515.94716 -515.94716 0.20826772 0.29770248 0.48329636 -0.15619567 -515.94716 0 830900 -515.94716 -515.94716 -0.025951263 -0.012179971 0.12517812 -0.19085193 -515.94716 0 831000 -515.94716 -515.94716 -0.013147937 0.023808904 0.042080472 -0.10533319 -515.94716 0 831100 -515.94716 -515.94716 0.0086729151 -0.0041426678 0.0082356309 0.021925782 -515.94716 0 831200 -515.94716 -515.94716 0.0019971696 0.0010625771 0.00069802222 0.0042309095 -515.94716 0 831300 -515.94716 -515.94716 1.0150041e-06 1.7692009e-05 0.00019268769 -0.00020733469 -515.94716 0 831400 -515.94716 -515.94716 3.474411e-09 1.7187654e-08 -5.633279e-09 -1.1311421e-09 -515.94716 0 831478 -515.94716 -515.94716 3.1386562e-09 2.1552146e-09 5.0591737e-09 2.2015804e-09 -515.94716 0 Loop time of 1.09235 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.946024574 -515.947156337 -515.947156337 Force two-norm initial, final = 0.716773 5.92831e-12 Force max component initial, final = 0.47502 3.9947e-12 Final line search alpha, max atom move = 1 3.9947e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94662 | 0.94662 | 0.94662 | 0.0 | 86.66 Neigh | 0.025451 | 0.025451 | 0.025451 | 0.0 | 2.33 Comm | 0.030589 | 0.030589 | 0.030589 | 0.0 | 2.80 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.08 Other | | 0.08858 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831478 -515.88457 -515.88457 170.76063 -474.66969 378.61952 608.33205 -515.88457 0 831500 -515.88565 -515.88565 -5.4709478 -79.838221 78.997304 -15.571927 -515.88565 0 831600 -515.88575 -515.88575 -2.4191677 1.4021855 -2.7318642 -5.9278245 -515.88575 0 831700 -515.88575 -515.88575 0.015627212 0.03456241 0.043491784 -0.03117256 -515.88575 0 831800 -515.88575 -515.88575 0.0020208802 0.0053108695 0.00098798189 -0.00023621077 -515.88575 0 831900 -515.88575 -515.88575 -1.2990226e-05 -9.7456551e-06 -1.8483132e-05 -1.0741889e-05 -515.88575 0 832000 -515.88575 -515.88575 5.0973827e-08 6.4623439e-08 2.6325891e-08 6.197215e-08 -515.88575 0 832100 -515.88575 -515.88575 3.3364043e-08 2.4458496e-08 7.4547193e-08 1.0864414e-09 -515.88575 0 832145 -515.88575 -515.88575 3.7227528e-09 -1.8741166e-09 2.7796129e-09 1.0262762e-08 -515.88575 0 Loop time of 0.78265 on 1 procs for 667 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.884565601 -515.885753537 -515.885753537 Force two-norm initial, final = 0.695492 9.27495e-12 Force max component initial, final = 0.480417 8.10402e-12 Final line search alpha, max atom move = 1 8.10402e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67473 | 0.67473 | 0.67473 | 0.0 | 86.21 Neigh | 0.021374 | 0.021374 | 0.021374 | 0.0 | 2.73 Comm | 0.021928 | 0.021928 | 0.021928 | 0.0 | 2.80 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.09 Other | | 0.06379 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832145 -515.82466 -515.82466 59.072703 -598.47365 240.90412 534.78763 -515.82466 0 832200 -515.82559 -515.82559 -10.496769 -4.7644389 -10.482441 -16.243427 -515.82559 0 832300 -515.8256 -515.8256 -2.3514371 -2.7884086 -2.317114 -1.9487888 -515.8256 0 832400 -515.8256 -515.8256 -0.00015538937 0.002411825 0.0040346154 -0.0069126085 -515.8256 0 832500 -515.8256 -515.8256 0.00064264648 0.00057384128 0.00073734266 0.00061675551 -515.8256 0 832600 -515.8256 -515.8256 -6.447884e-07 1.6080308e-06 -3.3324208e-06 -2.0997524e-07 -515.8256 0 832700 -515.8256 -515.8256 3.4888513e-08 9.4112465e-08 1.5051684e-08 -4.4986111e-09 -515.8256 0 832800 -515.8256 -515.8256 1.6653117e-11 1.6035421e-09 -2.6177277e-09 1.064145e-09 -515.8256 0 832830 -515.8256 -515.8256 -4.4639477e-09 6.2580748e-09 -1.2033883e-08 -7.6160346e-09 -515.8256 0 Loop time of 0.826527 on 1 procs for 685 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.824661952 -515.825601027 -515.825601027 Force two-norm initial, final = 0.675083 1.24066e-11 Force max component initial, final = 0.472681 9.50407e-12 Final line search alpha, max atom move = 1 9.50407e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71281 | 0.71281 | 0.71281 | 0.0 | 86.24 Neigh | 0.021657 | 0.021657 | 0.021657 | 0.0 | 2.62 Comm | 0.022924 | 0.022924 | 0.022924 | 0.0 | 2.77 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.08 Other | | 0.06829 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832830 -515.77181 -515.77181 52.37308 -441.77052 154.62889 444.26087 -515.77181 0 832900 -515.77244 -515.77244 -23.934411 -67.100997 -6.1673825 1.4651459 -515.77244 0 833000 -515.77245 -515.77245 -0.84184982 -0.78889421 -0.68551756 -1.0511377 -515.77245 0 833100 -515.77245 -515.77245 -0.060512897 -0.078738769 -0.062103861 -0.040696061 -515.77245 0 833200 -515.77245 -515.77245 -1.9114051e-07 -1.8857425e-06 3.7694974e-06 -2.4571765e-06 -515.77245 0 833300 -515.77245 -515.77245 -5.4453249e-08 -2.0446049e-07 8.1085818e-08 -3.9985073e-08 -515.77245 0 833305 -515.77245 -515.77245 -2.6622358e-09 -3.4429829e-09 2.8950028e-08 -3.3493753e-08 -515.77245 0 Loop time of 0.579899 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.771813655 -515.772447351 -515.772447351 Force two-norm initial, final = 0.521372 3.70459e-11 Force max component initial, final = 0.350899 2.64519e-11 Final line search alpha, max atom move = 1 2.64519e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49596 | 0.49596 | 0.49596 | 0.0 | 85.53 Neigh | 0.019761 | 0.019761 | 0.019761 | 0.0 | 3.41 Comm | 0.016295 | 0.016295 | 0.016295 | 0.0 | 2.81 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.08 Other | | 0.04733 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833305 -515.73008 -515.73008 30.462034 -290.52483 59.556619 322.35431 -515.73008 0 833400 -515.73038 -515.73038 7.670426 11.651406 2.1799574 9.1799143 -515.73038 0 833500 -515.73038 -515.73038 -2.8269163 1.825779 -6.4353228 -3.8712053 -515.73038 0 833600 -515.73038 -515.73038 1.7562421 1.0675274 3.4300039 0.77119505 -515.73038 0 833700 -515.73038 -515.73038 0.0012171156 0.080432439 0.1654152 -0.24219629 -515.73038 0 833800 -515.73038 -515.73038 -0.0021604827 -0.0016683144 -0.0042940505 -0.00051908321 -515.73038 0 833900 -515.73038 -515.73038 -3.5722574e-05 -4.1286626e-05 8.21614e-06 -7.4097237e-05 -515.73038 0 834000 -515.73038 -515.73038 -6.8262718e-07 5.3734653e-06 1.1948339e-06 -8.6161807e-06 -515.73038 0 834100 -515.73038 -515.73038 1.7172731e-08 3.8435979e-08 -3.4137318e-08 4.7219532e-08 -515.73038 0 834132 -515.73038 -515.73038 4.4379399e-09 2.4553851e-08 -1.0260312e-08 -9.7971881e-10 -515.73038 0 Loop time of 0.966158 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.730082517 -515.730382486 -515.730382486 Force two-norm initial, final = 0.35401 2.83638e-11 Force max component initial, final = 0.254623 1.93973e-11 Final line search alpha, max atom move = 1 1.93973e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8329 | 0.8329 | 0.8329 | 0.0 | 86.21 Neigh | 0.026415 | 0.026415 | 0.026415 | 0.0 | 2.73 Comm | 0.027231 | 0.027231 | 0.027231 | 0.0 | 2.82 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.09 Other | | 0.0786 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834132 -515.70189 -515.70189 31.888748 -114.88885 -3.8778808 214.43298 -515.70189 0 834200 -515.70198 -515.70198 -0.84048472 8.0148862 -3.9196668 -6.6166736 -515.70198 0 834300 -515.70198 -515.70198 -0.5829318 -0.6942735 0.097409988 -1.1519319 -515.70198 0 834400 -515.70198 -515.70198 0.57257797 1.0332416 0.52246131 0.16203104 -515.70198 0 834500 -515.70198 -515.70198 0.0011386681 0.0010457545 0.00089216335 0.0014780866 -515.70198 0 834600 -515.70198 -515.70198 0.0025642123 0.0048632331 0.00043468925 0.0023947147 -515.70198 0 834660 -515.70198 -515.70198 0.00014210481 0.00012623465 0.00018564231 0.00011443746 -515.70198 0 Loop time of 0.622082 on 1 procs for 528 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.701894918 -515.701984967 -515.701984967 Force two-norm initial, final = 0.195744 1.99522e-07 Force max component initial, final = 0.169382 1.46646e-07 Final line search alpha, max atom move = 1 1.46646e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54831 | 0.54831 | 0.54831 | 0.0 | 88.14 Neigh | 0.0037532 | 0.0037532 | 0.0037532 | 0.0 | 0.60 Comm | 0.016723 | 0.016723 | 0.016723 | 0.0 | 2.69 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.09 Other | | 0.05258 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834660 -515.68805 -515.68805 58.366992 93.054131 -43.144125 125.19097 -515.68805 0 834700 -515.68807 -515.68807 1.2285131 1.7220935 1.2307823 0.73266365 -515.68807 0 834797 -515.68807 -515.68807 -0.036033032 -0.2379195 -0.048211724 0.17803213 -515.68807 0 Loop time of 0.158097 on 1 procs for 137 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688052029 -515.688069315 -515.688069315 Force two-norm initial, final = 0.128448 0.00027663 Force max component initial, final = 0.0988919 0.000187939 Final line search alpha, max atom move = 1 0.000187939 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1351 | 0.1351 | 0.1351 | 0.0 | 85.45 Neigh | 0.005764 | 0.005764 | 0.005764 | 0.0 | 3.65 Comm | 0.0044961 | 0.0044961 | 0.0044961 | 0.0 | 2.84 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.01 Modify | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.09 Other | | 0.01257 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834797 -515.68854 -515.68854 -5.4505484 182.3363 -80.363772 -118.32417 -515.68854 0 834800 -515.68857 -515.68857 113.61501 86.632606 294.53111 -40.318678 -515.68857 0 834900 -515.68867 -515.68867 -10.010395 -2.3871251 -13.302632 -14.341428 -515.68867 0 835000 -515.68868 -515.68868 -0.19259623 0.038698485 -1.2055645 0.58907736 -515.68868 0 835100 -515.68868 -515.68868 0.45183009 1.3848299 0.22955346 -0.2588931 -515.68868 0 835200 -515.68868 -515.68868 0.68404319 0.56839702 0.5456045 0.93812806 -515.68868 0 835300 -515.68868 -515.68868 -0.34485718 -0.23292514 -0.23801973 -0.56362666 -515.68868 0 835400 -515.68868 -515.68868 -0.24248097 -0.24992277 -0.27048324 -0.20703691 -515.68868 0 835500 -515.68868 -515.68868 -0.0012765542 -0.0027975896 -0.0025558183 0.0015237452 -515.68868 0 835600 -515.68868 -515.68868 -1.717204e-05 -1.6088863e-05 -1.7956363e-05 -1.7470893e-05 -515.68868 0 835700 -515.68868 -515.68868 -1.6571115e-07 -1.1417915e-06 -3.9170968e-07 1.0363677e-06 -515.68868 0 835800 -515.68868 -515.68868 -3.2304839e-09 9.3180554e-10 -4.1109068e-10 -1.0212167e-08 -515.68868 0 835900 -515.68868 -515.68868 -5.110431e-09 -3.3675178e-09 -5.9774342e-09 -5.9863411e-09 -515.68868 0 835929 -515.68868 -515.68868 -3.7636391e-10 -4.1112669e-09 5.9474632e-10 2.3874289e-09 -515.68868 0 Loop time of 1.30648 on 1 procs for 1132 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.68853862 -515.688676455 -515.688676455 Force two-norm initial, final = 0.189946 4.04281e-12 Force max component initial, final = 0.144038 3.24748e-12 Final line search alpha, max atom move = 1 3.24748e-12 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1434 | 1.1434 | 1.1434 | 0.0 | 87.52 Neigh | 0.017624 | 0.017624 | 0.017624 | 0.0 | 1.35 Comm | 0.036044 | 0.036044 | 0.036044 | 0.0 | 2.76 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.09 Other | | 0.108 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835929 -515.70381 -515.70381 -45.888193 258.7955 -113.40133 -283.05875 -515.70381 0 836000 -515.70423 -515.70423 -1.3903466 -26.081831 20.445874 1.4649168 -515.70423 0 836100 -515.70426 -515.70426 -3.5239655 -6.4055693 2.7250084 -6.8913355 -515.70426 0 836200 -515.70426 -515.70426 -1.2448841 -0.99047955 -1.2737626 -1.4704101 -515.70426 0 836300 -515.70426 -515.70426 -7.1075111 -0.48297434 -4.8300175 -16.009541 -515.70426 0 836400 -515.70426 -515.70426 -1.3190881 -2.6818244 -1.4667575 0.19131762 -515.70426 0 836500 -515.70426 -515.70426 -0.30834774 -0.52255006 0.18497142 -0.58746456 -515.70426 0 836600 -515.70426 -515.70426 -0.0037262819 -0.0018337351 -0.0051348576 -0.0042102529 -515.70426 0 836700 -515.70426 -515.70426 -7.8807526e-07 -1.5958533e-06 1.0349285e-06 -1.803301e-06 -515.70426 0 836708 -515.70426 -515.70426 1.010636e-05 3.0254368e-05 3.3135361e-05 -3.307065e-05 -515.70426 0 Loop time of 0.940224 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.703807271 -515.704263752 -515.704263752 Force two-norm initial, final = 0.327609 5.8308e-08 Force max component initial, final = 0.223602 2.61737e-08 Final line search alpha, max atom move = 1 2.61737e-08 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80669 | 0.80669 | 0.80669 | 0.0 | 85.80 Neigh | 0.029186 | 0.029186 | 0.029186 | 0.0 | 3.10 Comm | 0.026476 | 0.026476 | 0.026476 | 0.0 | 2.82 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.08 Other | | 0.07691 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836708 -515.73327 -515.73327 -82.745937 433.6444 -161.62477 -520.25745 -515.73327 0 836800 -515.73416 -515.73416 3.5481771 -2.2035248 5.9931341 6.8549221 -515.73416 0 836900 -515.73417 -515.73417 1.9816326 2.6788991 1.688283 1.5777157 -515.73417 0 837000 -515.73417 -515.73417 -1.8432248 -2.549544 -0.92780585 -2.0523246 -515.73417 0 837100 -515.73417 -515.73417 1.7777408 2.1847188 1.3809844 1.7675191 -515.73417 0 837200 -515.73417 -515.73417 0.030081048 0.027599125 0.031900272 0.030743746 -515.73417 0 837300 -515.73417 -515.73417 0.025230926 -0.032012706 0.05814398 0.049561503 -515.73417 0 837400 -515.73417 -515.73417 -0.0030060089 -0.013702961 0.02202238 -0.017337446 -515.73417 0 837500 -515.73417 -515.73417 8.0271493e-07 4.5707654e-07 4.1000101e-07 1.5410672e-06 -515.73417 0 837600 -515.73417 -515.73417 -4.1706446e-09 -3.1777799e-08 -7.1813562e-09 2.6447221e-08 -515.73417 0 837700 -515.73417 -515.73417 1.5789314e-10 3.7063805e-09 8.3498626e-10 -4.0676873e-09 -515.73417 0 837753 -515.73417 -515.73417 -1.3156671e-09 -1.5590012e-09 -1.3673779e-09 -1.0206222e-09 -515.73417 0 Loop time of 1.19538 on 1 procs for 1045 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.733272121 -515.734169092 -515.734169092 Force two-norm initial, final = 0.562294 2.42277e-12 Force max component initial, final = 0.410945 1.23109e-12 Final line search alpha, max atom move = 1 1.23109e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0414 | 1.0414 | 1.0414 | 0.0 | 87.12 Neigh | 0.021058 | 0.021058 | 0.021058 | 0.0 | 1.76 Comm | 0.033145 | 0.033145 | 0.033145 | 0.0 | 2.77 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.09 Other | | 0.09844 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837753 -515.77308 -515.77308 -64.304141 606.13965 -220.6342 -578.41787 -515.77308 0 837800 -515.77414 -515.77414 -22.822689 -48.898435 -4.9926618 -14.576969 -515.77414 0 837900 -515.77426 -515.77426 4.7235624 7.7614275 6.1179686 0.2912911 -515.77426 0 838000 -515.77427 -515.77427 -0.28627118 0.71771095 1.6874457 -3.2639701 -515.77427 0 838100 -515.77427 -515.77427 3.3882311 4.0897412 3.21172 2.863232 -515.77427 0 838200 -515.77427 -515.77427 -0.0490501 -0.15171326 0.076688396 -0.072125439 -515.77427 0 838300 -515.77427 -515.77427 0.030950858 0.013231512 0.046780188 0.032840875 -515.77427 0 838301 -515.77427 -515.77427 -0.034346947 -0.06625132 -0.016585518 -0.020204001 -515.77427 0 Loop time of 0.681879 on 1 procs for 548 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.773075061 -515.774267462 -515.774267462 Force two-norm initial, final = 0.697063 6.81926e-05 Force max component initial, final = 0.478729 5.23059e-05 Final line search alpha, max atom move = 1 5.23059e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55142 | 0.55142 | 0.55142 | 0.0 | 80.87 Neigh | 0.057028 | 0.057028 | 0.057028 | 0.0 | 8.36 Comm | 0.020359 | 0.020359 | 0.020359 | 0.0 | 2.99 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.08 Other | | 0.05239 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 109 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838301 -515.81769 -515.81769 -118.04328 516.73955 -348.69332 -522.17607 -515.81769 0 838400 -515.81885 -515.81885 2.6493264 1.6811907 6.0687413 0.19804717 -515.81885 0 838500 -515.81886 -515.81886 -1.6505636 -1.6148289 -1.6055395 -1.7313225 -515.81886 0 838600 -515.81886 -515.81886 -0.41562607 -0.5781137 -0.48664558 -0.18211894 -515.81886 0 838700 -515.81886 -515.81886 -0.0065893712 -0.016148267 0.001241364 -0.0048612102 -515.81886 0 838800 -515.81886 -515.81886 -0.00034496997 -0.0013844991 -0.00084389886 0.0011934881 -515.81886 0 838900 -515.81886 -515.81886 -0.00012140451 -0.0001807305 -0.00016962372 -1.3859302e-05 -515.81886 0 839000 -515.81886 -515.81886 -5.2602874e-06 7.9728524e-06 -3.8759482e-06 -1.9877766e-05 -515.81886 0 839100 -515.81886 -515.81886 3.0187985e-08 -4.9774389e-08 6.340401e-08 7.6934334e-08 -515.81886 0 839192 -515.81886 -515.81886 -1.6244177e-08 -1.7317549e-08 -1.1591424e-08 -1.9823558e-08 -515.81886 0 Loop time of 1.06018 on 1 procs for 891 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.817685886 -515.81885901 -515.81885901 Force two-norm initial, final = 0.657152 2.28023e-11 Force max component initial, final = 0.412367 1.56567e-11 Final line search alpha, max atom move = 1 1.56567e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91152 | 0.91152 | 0.91152 | 0.0 | 85.98 Neigh | 0.030709 | 0.030709 | 0.030709 | 0.0 | 2.90 Comm | 0.029682 | 0.029682 | 0.029682 | 0.0 | 2.80 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.09 Other | | 0.08716 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839192 -515.85908 -515.85908 -53.918437 588.14252 -395.28533 -354.6125 -515.85908 0 839200 -515.85965 -515.85965 4.9703128 -6.4094349 -5.0350668 26.35544 -515.85965 0 839300 -515.85984 -515.85984 -3.2932468 -10.483202 2.2199498 -1.6164884 -515.85984 0 839400 -515.85984 -515.85984 -0.89389429 1.4655698 -0.091668269 -4.0555844 -515.85984 0 839500 -515.85984 -515.85984 -0.34128982 -0.16661828 -0.68635401 -0.17089718 -515.85984 0 839600 -515.85984 -515.85984 0.0083981521 -0.016566927 -0.068403625 0.11016501 -515.85984 0 839700 -515.85984 -515.85984 -0.0085476003 -0.0085143539 -0.0077304711 -0.0093979759 -515.85984 0 839800 -515.85984 -515.85984 -0.00041257371 -0.00058757152 0.0010290766 -0.0016792262 -515.85984 0 839900 -515.85984 -515.85984 -2.5965512e-05 0.0012320678 0.00083751457 -0.0021474789 -515.85984 0 840000 -515.85984 -515.85984 2.7695601e-07 3.2922417e-07 1.7862419e-07 3.2301968e-07 -515.85984 0 840100 -515.85984 -515.85984 -3.6265191e-08 -4.0270843e-08 -2.2703225e-08 -4.5821507e-08 -515.85984 0 840161 -515.85984 -515.85984 5.0305371e-09 9.3730859e-09 -1.7263511e-09 7.4448764e-09 -515.85984 0 Loop time of 1.14917 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.859080519 -515.859838732 -515.859838732 Force two-norm initial, final = 0.636488 1.00101e-11 Force max component initial, final = 0.464394 7.39827e-12 Final line search alpha, max atom move = 1 7.39827e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98949 | 0.98949 | 0.98949 | 0.0 | 86.10 Neigh | 0.031872 | 0.031872 | 0.031872 | 0.0 | 2.77 Comm | 0.03235 | 0.03235 | 0.03235 | 0.0 | 2.82 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.09 Other | | 0.09424 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840161 -515.88544 -515.88544 12.843797 625.49785 -429.651 -157.31546 -515.88544 0 840200 -515.88575 -515.88575 -10.169968 -9.5821414 -7.3619724 -13.565792 -515.88575 0 840300 -515.88576 -515.88576 0.47271865 0.26524577 -0.23127569 1.3841859 -515.88576 0 840400 -515.88576 -515.88576 -1.0016446 1.0103939 -4.2630276 0.24769991 -515.88576 0 840500 -515.88576 -515.88576 0.0040638581 -0.031222141 0.024429579 0.018984137 -515.88576 0 840600 -515.88576 -515.88576 -4.9678613e-05 -0.00017301982 3.7958695e-05 -1.3974713e-05 -515.88576 0 840700 -515.88576 -515.88576 -2.2614602e-06 -2.1555166e-06 -2.2590054e-06 -2.3698587e-06 -515.88576 0 840800 -515.88576 -515.88576 -1.1334382e-08 -2.287633e-08 -5.969315e-09 -5.1575011e-09 -515.88576 0 840832 -515.88576 -515.88576 -1.7503373e-08 -3.100898e-08 -7.3235773e-09 -1.4177562e-08 -515.88576 0 Loop time of 0.772359 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.88543853 -515.885760277 -515.885760277 Force two-norm initial, final = 0.615872 3.36405e-11 Force max component initial, final = 0.493852 2.44749e-11 Final line search alpha, max atom move = 1 2.44749e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66764 | 0.66764 | 0.66764 | 0.0 | 86.44 Neigh | 0.019663 | 0.019663 | 0.019663 | 0.0 | 2.55 Comm | 0.021528 | 0.021528 | 0.021528 | 0.0 | 2.79 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.09 Other | | 0.06272 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840832 -515.88617 -515.88617 -4.8091509 472.85631 -477.88966 -9.3941006 -515.88617 0 840900 -515.88627 -515.88627 0.069145855 -0.015616765 0.25071227 -0.027657938 -515.88627 0 841000 -515.88627 -515.88627 0.00016375856 0.00091580551 -0.0033575181 0.0029329883 -515.88627 0 841100 -515.88627 -515.88627 -4.2184816e-05 -1.0350005e-05 -0.00010547696 -1.0727483e-05 -515.88627 0 841200 -515.88627 -515.88627 -4.5978201e-07 1.4968061e-06 -2.1216286e-06 -7.5452348e-07 -515.88627 0 841300 -515.88627 -515.88627 6.4923215e-08 6.0017515e-08 7.0529702e-08 6.4222428e-08 -515.88627 0 841400 -515.88627 -515.88627 3.4393517e-09 3.6953949e-09 -1.2349784e-09 7.8576385e-09 -515.88627 0 841500 -515.88627 -515.88627 1.3866422e-10 9.4592058e-10 5.4167737e-10 -1.0716053e-09 -515.88627 0 841569 -515.88627 -515.88627 -4.6153139e-09 -2.5429473e-09 -9.0582188e-10 -1.0397173e-08 -515.88627 0 Loop time of 0.840517 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.886168113 -515.886268134 -515.886268134 Force two-norm initial, final = 0.531176 8.59888e-12 Force max component initial, final = 0.377305 8.20881e-12 Final line search alpha, max atom move = 1 8.20881e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74552 | 0.74552 | 0.74552 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02279 | 0.02279 | 0.02279 | 0.0 | 2.71 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.09 Other | | 0.07127 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841569 -515.85412 -515.85412 1.619569 285.67612 -500.34137 219.52396 -515.85412 0 841600 -515.85452 -515.85452 -17.54306 -46.555591 -3.4566697 -2.6169191 -515.85452 0 841700 -515.85455 -515.85455 -0.65525292 -4.9654232 5.5500721 -2.5504076 -515.85455 0 841800 -515.85455 -515.85455 -0.38876482 -0.47471611 -0.29565139 -0.39592697 -515.85455 0 841900 -515.85455 -515.85455 -0.51839284 -0.04747149 -0.88462189 -0.62308515 -515.85455 0 841973 -515.85455 -515.85455 0.03542389 0.037496319 0.050023331 0.018752019 -515.85455 0 Loop time of 0.486222 on 1 procs for 404 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.854123219 -515.854550375 -515.854550375 Force two-norm initial, final = 0.495391 5.16645e-05 Force max component initial, final = 0.395029 3.95047e-05 Final line search alpha, max atom move = 1 3.95047e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41836 | 0.41836 | 0.41836 | 0.0 | 86.04 Neigh | 0.014254 | 0.014254 | 0.014254 | 0.0 | 2.93 Comm | 0.013504 | 0.013504 | 0.013504 | 0.0 | 2.78 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.08 Other | | 0.03961 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841973 -515.78737 -515.78737 117.09103 161.22273 -455.49887 645.54923 -515.78737 0 842000 -515.78919 -515.78919 22.43824 36.507288 -22.266039 53.073473 -515.78919 0 842100 -515.78937 -515.78937 0.20133935 -12.94647 22.821415 -9.2709266 -515.78937 0 842200 -515.78939 -515.78939 2.658289 4.2031708 1.7917303 1.979966 -515.78939 0 842300 -515.78939 -515.78939 -0.28774829 -0.50504136 0.037789833 -0.39599335 -515.78939 0 842400 -515.78939 -515.78939 -0.010671856 0.028410577 -0.0142751 -0.046151045 -515.78939 0 842500 -515.78939 -515.78939 -0.0072553054 0.015369113 -0.0136412 -0.02349383 -515.78939 0 842600 -515.78939 -515.78939 0.018739009 0.011525692 0.032999888 0.011691448 -515.78939 0 842700 -515.78939 -515.78939 1.6671197e-05 0.00038574268 -0.00024296551 -9.2763581e-05 -515.78939 0 842800 -515.78939 -515.78939 7.8274552e-05 0.00013361455 0.00022523361 -0.0001240245 -515.78939 0 842872 -515.78939 -515.78939 4.5891073e-08 8.1713651e-08 -7.1285636e-07 7.6881593e-07 -515.78939 0 Loop time of 1.04843 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.787372899 -515.78938668 -515.78938668 Force two-norm initial, final = 0.666968 9.42457e-10 Force max component initial, final = 0.50969 6.0692e-10 Final line search alpha, max atom move = 1 6.0692e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90157 | 0.90157 | 0.90157 | 0.0 | 85.99 Neigh | 0.032434 | 0.032434 | 0.032434 | 0.0 | 3.09 Comm | 0.029316 | 0.029316 | 0.029316 | 0.0 | 2.80 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.09 Other | | 0.08402 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842872 -515.69209 -515.69209 226.36326 -39.654398 -403.23103 1121.9752 -515.69209 0 842900 -515.69631 -515.69631 -112.45381 -8.6679465 -371.5464 42.852912 -515.69631 0 843000 -515.6968 -515.6968 18.32198 26.835474 4.273723 23.856743 -515.6968 0 843100 -515.6968 -515.6968 -1.010872 -2.12099 0.86430088 -1.7759269 -515.6968 0 843200 -515.6968 -515.6968 0.041081532 0.18172136 0.32617698 -0.38465374 -515.6968 0 843300 -515.6968 -515.6968 2.7653466e-05 -0.00066738614 -0.00010188826 0.00085223479 -515.6968 0 843335 -515.6968 -515.6968 -0.01018611 -0.0085105892 -0.0053051271 -0.016742613 -515.6968 0 Loop time of 0.571926 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.692091382 -515.696800979 -515.696800979 Force two-norm initial, final = 0.989001 1.54646e-05 Force max component initial, final = 0.886001 1.32181e-05 Final line search alpha, max atom move = 1 1.32181e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46948 | 0.46948 | 0.46948 | 0.0 | 82.09 Neigh | 0.040341 | 0.040341 | 0.040341 | 0.0 | 7.05 Comm | 0.016831 | 0.016831 | 0.016831 | 0.0 | 2.94 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.08 Other | | 0.04473 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843335 -515.57866 -515.57866 312.23179 -93.350055 -299.76052 1329.806 -515.57866 0 843400 -515.58578 -515.58578 -16.92007 -16.45734 -27.710038 -6.5928314 -515.58578 0 843500 -515.58596 -515.58596 0.085752741 1.9324663 -3.4675003 1.7922922 -515.58596 0 843600 -515.58597 -515.58597 0.11861406 0.94439523 -0.23147387 -0.35707918 -515.58597 0 843700 -515.58597 -515.58597 -0.00083176219 -0.0010164908 -0.00093121032 -0.00054758543 -515.58597 0 843732 -515.58597 -515.58597 -0.010406941 -0.013224499 -0.0063186842 -0.011677639 -515.58597 0 Loop time of 0.494649 on 1 procs for 397 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.578661349 -515.585965878 -515.585965878 Force two-norm initial, final = 1.14557 1.48253e-05 Force max component initial, final = 1.0504 1.04509e-05 Final line search alpha, max atom move = 1 1.04509e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40786 | 0.40786 | 0.40786 | 0.0 | 82.45 Neigh | 0.033483 | 0.033483 | 0.033483 | 0.0 | 6.77 Comm | 0.014394 | 0.014394 | 0.014394 | 0.0 | 2.91 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.08 Other | | 0.03843 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843732 -515.45712 -515.45712 426.39213 -59.767246 -237.87165 1576.8153 -515.45712 0 843800 -515.46642 -515.46642 5.722865 100.10548 6.918495 -89.855381 -515.46642 0 843900 -515.46659 -515.46659 4.3071442 14.930736 -2.6038849 0.59458157 -515.46659 0 844000 -515.4666 -515.4666 -3.6304213 -9.890532 0.65089202 -1.6516239 -515.4666 0 844100 -515.4666 -515.4666 -2.6371083 -3.9044785 3.6376322 -7.6444787 -515.4666 0 844200 -515.4666 -515.4666 -1.2366822 -1.9866449 -0.63655772 -1.0868439 -515.4666 0 844300 -515.4666 -515.4666 -0.032937972 -0.44053926 0.039545353 0.30218 -515.4666 0 844400 -515.4666 -515.4666 -0.0043101326 0.0842566 0.12051173 -0.21769873 -515.4666 0 844500 -515.4666 -515.4666 -0.0025286175 -0.018502839 0.011193524 -0.00027653734 -515.4666 0 844539 -515.4666 -515.4666 0.00037609541 -0.00089427267 -0.0058887097 0.0079112686 -515.4666 0 Loop time of 0.957709 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.45712293 -515.466599821 -515.466599821 Force two-norm initial, final = 1.33674 1.07465e-05 Force max component initial, final = 1.24594 6.24992e-06 Final line search alpha, max atom move = 1 6.24992e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8023 | 0.8023 | 0.8023 | 0.0 | 83.77 Neigh | 0.051136 | 0.051136 | 0.051136 | 0.0 | 5.34 Comm | 0.02836 | 0.02836 | 0.02836 | 0.0 | 2.96 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.08 Other | | 0.07494 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 91 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844539 -515.33658 -515.33658 473.48207 -137.31316 -158.96986 1716.7292 -515.33658 0 844600 -515.34709 -515.34709 112.65174 135.55071 74.034432 128.37007 -515.34709 0 844700 -515.34735 -515.34735 -1.3879441 8.3784651 -9.8716433 -2.6706541 -515.34735 0 844800 -515.34735 -515.34735 -0.3040355 -0.18895464 -0.55867392 -0.16447796 -515.34735 0 844900 -515.34735 -515.34735 -0.06307301 -0.16476545 -0.0037990238 -0.020654559 -515.34735 0 845000 -515.34735 -515.34735 0.045732835 0.096006334 0.023235873 0.017956299 -515.34735 0 845100 -515.34735 -515.34735 0.025104844 0.04094697 0.027924117 0.0064434452 -515.34735 0 845200 -515.34735 -515.34735 0.022608976 0.019087633 0.023499994 0.025239301 -515.34735 0 845300 -515.34735 -515.34735 0.0010215175 0.0012239381 0.0009350059 0.00090560858 -515.34735 0 845400 -515.34735 -515.34735 6.0734488e-06 7.0140896e-06 3.3442655e-06 7.8619912e-06 -515.34735 0 845500 -515.34735 -515.34735 -1.6243096e-08 -1.6806928e-08 -2.4757085e-07 2.1564849e-07 -515.34735 0 845530 -515.34735 -515.34735 8.9544162e-09 1.3971096e-08 6.0386845e-09 6.8534677e-09 -515.34735 0 Loop time of 1.1777 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.336575615 -515.347349384 -515.347349384 Force two-norm initial, final = 1.44538 1.49341e-11 Force max component initial, final = 1.35706 1.10512e-11 Final line search alpha, max atom move = 1 1.10512e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0106 | 1.0106 | 1.0106 | 0.0 | 85.81 Neigh | 0.037486 | 0.037486 | 0.037486 | 0.0 | 3.18 Comm | 0.033082 | 0.033082 | 0.033082 | 0.0 | 2.81 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.08 Other | | 0.09533 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845530 -515.22428 -515.22428 480.73611 -180.99572 -105.68926 1728.8933 -515.22428 0 845600 -515.23468 -515.23468 -28.470746 9.0547333 -28.801277 -65.665692 -515.23468 0 845700 -515.23491 -515.23491 0.7012403 0.58512489 -3.5576796 5.0762756 -515.23491 0 845800 -515.23491 -515.23491 4.5184638 7.7369794 4.755982 1.06243 -515.23491 0 845900 -515.23491 -515.23491 0.074295126 0.065357789 0.099247392 0.058280196 -515.23491 0 846000 -515.23491 -515.23491 -0.16405897 -0.10640128 -0.18860505 -0.19717057 -515.23491 0 846100 -515.23491 -515.23491 -0.016036465 -0.016910996 0.0047670592 -0.035965459 -515.23491 0 846147 -515.23491 -515.23491 -0.039713748 -0.056120082 -0.047314678 -0.015706485 -515.23491 0 Loop time of 0.748085 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.224279399 -515.234909501 -515.234909501 Force two-norm initial, final = 1.45362 5.97433e-05 Force max component initial, final = 1.36734 4.44129e-05 Final line search alpha, max atom move = 1 4.44129e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61123 | 0.61123 | 0.61123 | 0.0 | 81.71 Neigh | 0.05656 | 0.05656 | 0.05656 | 0.0 | 7.56 Comm | 0.022315 | 0.022315 | 0.022315 | 0.0 | 2.98 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.08 Other | | 0.05724 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846147 -515.12441 -515.12441 513.70393 -83.297855 -90.864506 1715.2742 -515.12441 0 846200 -515.13328 -515.13328 0.71317098 93.690494 -24.199356 -67.351626 -515.13328 0 846300 -515.13345 -515.13345 -7.6834447 0.021042885 -9.9877441 -13.083633 -515.13345 0 846400 -515.13345 -515.13345 0.36021878 1.3806103 -1.4324781 1.1325241 -515.13345 0 846500 -515.13345 -515.13345 0.0069213148 0.24690389 -0.16727048 -0.058869469 -515.13345 0 846600 -515.13345 -515.13345 -0.005511068 -0.0085684215 -0.010756176 0.0027913939 -515.13345 0 846700 -515.13345 -515.13345 0.00028679903 0.00031144818 0.00028664843 0.00026230047 -515.13345 0 846800 -515.13345 -515.13345 -7.4770346e-07 -1.383138e-06 -9.808001e-07 1.2082772e-07 -515.13345 0 846900 -515.13345 -515.13345 2.4414683e-08 -4.4696782e-09 1.4196127e-08 6.3517602e-08 -515.13345 0 846944 -515.13345 -515.13345 1.5268388e-09 -4.0712978e-09 1.6927249e-08 -8.2754352e-09 -515.13345 0 Loop time of 0.964794 on 1 procs for 797 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.124414081 -515.133446585 -515.133446585 Force two-norm initial, final = 1.43097 2.34406e-11 Force max component initial, final = 1.35722 1.33991e-11 Final line search alpha, max atom move = 1 1.33991e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81125 | 0.81125 | 0.81125 | 0.0 | 84.09 Neigh | 0.047364 | 0.047364 | 0.047364 | 0.0 | 4.91 Comm | 0.027781 | 0.027781 | 0.027781 | 0.0 | 2.88 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.08 Other | | 0.07744 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846944 -515.12909 -515.12909 54.606008 19.732093 13.995602 130.09033 -515.12909 0 847000 -515.12912 -515.12912 0.69669991 1.2506361 1.5874251 -0.74796152 -515.12912 0 847100 -515.12912 -515.12912 0.72985122 0.65534313 0.94118728 0.59302327 -515.12912 0 847200 -515.12912 -515.12912 0.015222171 0.018591394 0.01699921 0.010075911 -515.12912 0 847300 -515.12912 -515.12912 -0.00053237783 0.02181731 0.019388003 -0.042802446 -515.12912 0 847333 -515.12912 -515.12912 0.00032587252 0.00036220321 0.00039482809 0.00022058625 -515.12912 0 Loop time of 0.455778 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.129092186 -515.129119159 -515.129119159 Force two-norm initial, final = 0.106567 8.42284e-07 Force max component initial, final = 0.102975 3.12543e-07 Final line search alpha, max atom move = 1 3.12543e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39692 | 0.39692 | 0.39692 | 0.0 | 87.09 Neigh | 0.0086591 | 0.0086591 | 0.0086591 | 0.0 | 1.90 Comm | 0.012524 | 0.012524 | 0.012524 | 0.0 | 2.75 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.08 Other | | 0.03723 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847333 -515.03458 -515.03458 466.73188 -69.730532 -83.377567 1553.3037 -515.03458 0 847400 -515.04164 -515.04164 -259.35547 -368.86667 -134.64199 -274.55774 -515.04164 0 847500 -515.04172 -515.04172 -0.086977126 -0.064735474 2.0774953 -2.2736912 -515.04172 0 847600 -515.04172 -515.04172 -2.8106855 -1.9952091 -3.4040933 -3.0327542 -515.04172 0 847700 -515.04172 -515.04172 0.068061173 0.34382673 -0.038417704 -0.1012255 -515.04172 0 847800 -515.04172 -515.04172 0.17427047 0.22122632 0.16618193 0.13540317 -515.04172 0 847900 -515.04172 -515.04172 0.0097916012 -0.10212733 -0.0041107895 0.13561293 -515.04172 0 848000 -515.04172 -515.04172 -0.0047427904 -0.0024395091 -0.0031302809 -0.0086585811 -515.04172 0 848100 -515.04172 -515.04172 -1.3451289e-07 -6.5142304e-07 -2.9004371e-07 5.3792807e-07 -515.04172 0 848200 -515.04172 -515.04172 -1.2381187e-08 3.995978e-08 -1.4639814e-08 -6.2463527e-08 -515.04172 0 848272 -515.04172 -515.04172 3.6922652e-09 -6.1655159e-09 1.0220729e-08 7.021582e-09 -515.04172 0 Loop time of 1.13336 on 1 procs for 939 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.034579055 -515.041718243 -515.041718243 Force two-norm initial, final = 1.29769 1.4144e-11 Force max component initial, final = 1.22959 8.09331e-12 Final line search alpha, max atom move = 1 8.09331e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97234 | 0.97234 | 0.97234 | 0.0 | 85.79 Neigh | 0.033361 | 0.033361 | 0.033361 | 0.0 | 2.94 Comm | 0.032552 | 0.032552 | 0.032552 | 0.0 | 2.87 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.08 Other | | 0.09394 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848272 -514.96039 -514.96039 236.29708 -392.29133 -155.16691 1256.3495 -514.96039 0 848300 -514.96521 -514.96521 21.309323 33.425804 63.074497 -32.572332 -514.96521 0 848400 -514.96544 -514.96544 -1.3082543 -4.3218487 1.247869 -0.85078325 -514.96544 0 848500 -514.96544 -514.96544 0.73566546 1.0963924 -0.083047958 1.1936519 -514.96544 0 848600 -514.96544 -514.96544 0.025914756 0.061417292 0.037451279 -0.021124304 -514.96544 0 848700 -514.96544 -514.96544 -0.0014494149 -0.0012574479 0.0002362724 -0.0033270691 -514.96544 0 848800 -514.96544 -514.96544 -1.4110021e-05 -9.2427224e-06 1.1309107e-05 -4.4396447e-05 -514.96544 0 848900 -514.96544 -514.96544 -2.205652e-07 8.9468725e-07 -2.177566e-07 -1.3386262e-06 -514.96544 0 849000 -514.96544 -514.96544 -8.7067058e-10 1.2654794e-07 7.6714132e-08 -2.0587408e-07 -514.96544 0 849100 -514.96544 -514.96544 2.4604808e-09 1.1428037e-09 -2.245113e-09 8.4837516e-09 -514.96544 0 849116 -514.96544 -514.96544 8.662998e-09 1.0408792e-08 1.0793445e-08 4.7867569e-09 -514.96544 0 Loop time of 0.977915 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.96039328 -514.965443563 -514.965443563 Force two-norm initial, final = 1.1043 1.26568e-11 Force max component initial, final = 0.994838 8.54842e-12 Final line search alpha, max atom move = 1 8.54842e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84304 | 0.84304 | 0.84304 | 0.0 | 86.21 Neigh | 0.025065 | 0.025065 | 0.025065 | 0.0 | 2.56 Comm | 0.02743 | 0.02743 | 0.02743 | 0.0 | 2.80 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.09 Other | | 0.08135 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849116 -514.89554 -514.89554 215.59118 -320.31663 -128.58376 1095.6739 -514.89554 0 849200 -514.89932 -514.89932 -10.699898 -17.366477 -22.529846 7.7966293 -514.89932 0 849300 -514.89932 -514.89932 0.78317511 0.80015992 2.1827551 -0.63338974 -514.89932 0 849400 -514.89932 -514.89932 -0.27338479 -0.28762181 -0.17570155 -0.35683099 -514.89932 0 849500 -514.89932 -514.89932 -0.027026837 -0.062438346 -0.034750608 0.016108443 -514.89932 0 849600 -514.89932 -514.89932 -0.00041114275 -0.00034388622 -0.00048536409 -0.00040417793 -514.89932 0 849700 -514.89932 -514.89932 -4.6774512e-06 3.536953e-06 -1.5714609e-05 -1.8546979e-06 -514.89932 0 849800 -514.89932 -514.89932 -9.7437313e-09 -3.2968055e-09 -5.7758339e-08 3.182395e-08 -514.89932 0 849900 -514.89932 -514.89932 1.4608359e-08 9.4070869e-09 7.2898255e-09 2.7128164e-08 -514.89932 0 850000 -514.89932 -514.89932 -3.060195e-10 6.4977807e-09 2.6913055e-09 -1.0107145e-08 -514.89932 0 850100 -514.89932 -514.89932 -3.2903867e-09 -1.1308476e-08 5.2310346e-09 -3.7937184e-09 -514.89932 0 850200 -514.89932 -514.89932 -3.3066223e-09 -4.7820428e-09 -3.0614695e-09 -2.0763545e-09 -514.89932 0 850300 -514.89932 -514.89932 2.6424372e-09 2.6190299e-09 1.2496473e-10 5.1833168e-09 -514.89932 0 850400 -514.89932 -514.89932 -6.1657094e-09 -7.3858835e-09 -4.1485033e-09 -6.9627413e-09 -514.89932 0 850414 -514.89932 -514.89932 1.0792307e-08 1.2759078e-08 1.1289012e-08 8.3288311e-09 -514.89932 0 Loop time of 1.51123 on 1 procs for 1298 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.895540055 -514.899323768 -514.899323768 Force two-norm initial, final = 0.956922 1.51154e-11 Force max component initial, final = 0.867776 1.01083e-11 Final line search alpha, max atom move = 1 1.01083e-11 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3038 | 1.3038 | 1.3038 | 0.0 | 86.28 Neigh | 0.038002 | 0.038002 | 0.038002 | 0.0 | 2.51 Comm | 0.042525 | 0.042525 | 0.042525 | 0.0 | 2.81 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.08 Other | | 0.1253 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850414 -514.84233 -514.84233 185.16351 -250.26823 -104.68978 910.44855 -514.84233 0 850500 -514.84489 -514.84489 -2.553343 -2.8122693 -4.7062605 -0.14149927 -514.84489 0 850600 -514.8449 -514.8449 -0.33335686 -0.13728358 0.1899869 -1.0527739 -514.8449 0 850700 -514.84491 -514.84491 -1.8267051 -2.0745105 -2.1439487 -1.2616562 -514.84491 0 850800 -514.84491 -514.84491 0.11630024 0.19041502 1.2080043 -1.0495187 -514.84491 0 850900 -514.84491 -514.84491 0.046802622 0.046138133 0.060820167 0.033449565 -514.84491 0 851000 -514.84491 -514.84491 0.04686193 0.090431977 0.045519662 0.0046341509 -514.84491 0 851100 -514.84491 -514.84491 0.001991555 -0.00055693883 0.0031318698 0.0033997342 -514.84491 0 851200 -514.84491 -514.84491 -2.5126907e-06 9.275339e-07 1.2901469e-06 -9.7557528e-06 -514.84491 0 851300 -514.84491 -514.84491 -2.900141e-07 -1.6938715e-07 -2.8680071e-07 -4.1385444e-07 -514.84491 0 851381 -514.84491 -514.84491 8.3658835e-09 3.0872129e-09 8.1495688e-09 1.3860869e-08 -514.84491 0 Loop time of 1.11017 on 1 procs for 967 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.842331115 -514.844905316 -514.844905316 Force two-norm initial, final = 0.791116 1.58403e-11 Force max component initial, final = 0.721208 1.09788e-11 Final line search alpha, max atom move = 1 1.09788e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94849 | 0.94849 | 0.94849 | 0.0 | 85.44 Neigh | 0.03783 | 0.03783 | 0.03783 | 0.0 | 3.41 Comm | 0.031701 | 0.031701 | 0.031701 | 0.0 | 2.86 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.08 Other | | 0.09103 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851381 -514.80131 -514.80131 146.84808 -180.21552 -86.306565 707.06635 -514.80131 0 851400 -514.80271 -514.80271 -130.71146 -193.31395 9.5707323 -208.39115 -514.80271 0 851500 -514.80285 -514.80285 6.200045 3.6047042 13.639998 1.3554325 -514.80285 0 851600 -514.80285 -514.80285 -1.8006352 -1.069835 -1.1031439 -3.2289265 -514.80285 0 851700 -514.80285 -514.80285 0.75304725 0.039246765 0.78058895 1.439306 -514.80285 0 851800 -514.80285 -514.80285 -0.0091636876 0.0057840667 0.02323001 -0.056505139 -514.80285 0 851900 -514.80285 -514.80285 -0.0011135663 0.002177917 0.0011787095 -0.0066973254 -514.80285 0 851966 -514.80285 -514.80285 -0.00044078522 -0.00060623418 -0.00029455726 -0.00042156423 -514.80285 0 Loop time of 0.682737 on 1 procs for 585 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.80130955 -514.802853544 -514.802853544 Force two-norm initial, final = 0.611872 6.30879e-07 Force max component initial, final = 0.560187 4.8039e-07 Final line search alpha, max atom move = 1 4.8039e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58101 | 0.58101 | 0.58101 | 0.0 | 85.10 Neigh | 0.027034 | 0.027034 | 0.027034 | 0.0 | 3.96 Comm | 0.01927 | 0.01927 | 0.01927 | 0.0 | 2.82 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.08 Other | | 0.0547 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851966 -514.77275 -514.77275 104.03442 -110.79178 -71.17229 494.06734 -514.77275 0 852000 -514.77346 -514.77346 3.0761095 -38.003639 -62.129067 109.36103 -514.77346 0 852100 -514.77351 -514.77351 -0.010475169 -1.2388552 0.066904523 1.1405252 -514.77351 0 852200 -514.77351 -514.77351 0.11708802 -0.36811808 -0.61293573 1.3323179 -514.77351 0 852300 -514.77351 -514.77351 0.2536282 0.67933664 -0.75572036 0.83726832 -514.77351 0 852400 -514.77351 -514.77351 0.0013163818 -0.0015115253 0.0040828434 0.0013778274 -514.77351 0 852500 -514.77351 -514.77351 1.7672716e-05 9.2825043e-06 6.4631862e-06 3.7272457e-05 -514.77351 0 852600 -514.77351 -514.77351 3.4333814e-08 8.5779942e-08 -2.6242343e-09 1.9845735e-08 -514.77351 0 852700 -514.77351 -514.77351 -3.0281115e-08 -3.6875783e-08 -1.8986089e-08 -3.4981473e-08 -514.77351 0 852754 -514.77351 -514.77351 3.1837737e-09 -1.3654199e-08 1.2332992e-08 1.0872527e-08 -514.77351 0 Loop time of 0.916802 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.772750455 -514.773507798 -514.773507798 Force two-norm initial, final = 0.425977 1.89974e-11 Force max component initial, final = 0.391483 1.08205e-11 Final line search alpha, max atom move = 1 1.08205e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79419 | 0.79419 | 0.79419 | 0.0 | 86.63 Neigh | 0.019109 | 0.019109 | 0.019109 | 0.0 | 2.08 Comm | 0.025746 | 0.025746 | 0.025746 | 0.0 | 2.81 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.09 Other | | 0.0768 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852754 -514.75677 -514.75677 58.764836 -42.45175 -58.174898 276.92116 -514.75677 0 852800 -514.75702 -514.75702 -4.1723585 -3.5748782 -4.9140669 -4.0281303 -514.75702 0 852900 -514.75702 -514.75702 -2.5190206 -5.4856852 -3.4666897 1.3953131 -514.75702 0 853000 -514.75702 -514.75702 0.0068124354 -0.029529226 0.0034409142 0.046525618 -514.75702 0 853035 -514.75702 -514.75702 0.00031506709 -0.0025725059 -0.016149961 0.019667669 -514.75702 0 Loop time of 0.324944 on 1 procs for 281 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.756774878 -514.757020462 -514.757020462 Force two-norm initial, final = 0.238727 3.6186e-05 Force max component initial, final = 0.219443 1.5585e-05 Final line search alpha, max atom move = 1 1.5585e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27206 | 0.27206 | 0.27206 | 0.0 | 83.72 Neigh | 0.017169 | 0.017169 | 0.017169 | 0.0 | 5.28 Comm | 0.0096641 | 0.0096641 | 0.0096641 | 0.0 | 2.97 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.08 Other | | 0.02572 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853035 -514.75342 -514.75342 12.814021 24.913436 -46.39116 59.919786 -514.75342 0 853100 -514.75344 -514.75344 2.3666687 3.921969 0.31322252 2.8648146 -514.75344 0 853200 -514.75344 -514.75344 0.45606063 0.13326875 0.76338156 0.47153159 -514.75344 0 853300 -514.75344 -514.75344 0.23697816 0.11313 0.48925463 0.10854985 -514.75344 0 853400 -514.75344 -514.75344 -0.47984511 -0.45842413 -0.55163159 -0.4294796 -514.75344 0 853500 -514.75344 -514.75344 -8.0059572e-06 -0.0010682514 0.00065370378 0.00039052972 -514.75344 0 853537 -514.75344 -514.75344 8.7444352e-06 1.1660287e-05 2.9792211e-05 -1.5219193e-05 -514.75344 0 Loop time of 0.582067 on 1 procs for 502 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.753423178 -514.753444684 -514.753444684 Force two-norm initial, final = 0.0669652 6.49811e-08 Force max component initial, final = 0.0474852 2.36104e-08 Final line search alpha, max atom move = 1 2.36104e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.509 | 0.509 | 0.509 | 0.0 | 87.45 Neigh | 0.0068805 | 0.0068805 | 0.0068805 | 0.0 | 1.18 Comm | 0.016127 | 0.016127 | 0.016127 | 0.0 | 2.77 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.09 Other | | 0.04945 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853537 -514.76269 -514.76269 -32.194238 91.773731 -34.936243 -153.4202 -514.76269 0 853600 -514.76278 -514.76278 -0.68342004 -3.8812485 -3.4610843 5.2920727 -514.76278 0 853700 -514.76278 -514.76278 0.96750356 2.0476558 0.91066325 -0.055808354 -514.76278 0 853800 -514.76278 -514.76278 0.60938534 1.550619 0.21791593 0.059621073 -514.76278 0 853900 -514.76278 -514.76278 0.088107679 -0.072809188 0.29388086 0.043251368 -514.76278 0 854000 -514.76278 -514.76278 0.00010511947 0.00041239269 0.00053144156 -0.00062847584 -514.76278 0 854100 -514.76278 -514.76278 -1.6931281e-06 1.3766939e-06 -5.0895888e-06 -1.3664894e-06 -514.76278 0 854112 -514.76278 -514.76278 5.4652884e-08 -7.2289282e-07 -7.2066527e-07 1.6075167e-06 -514.76278 0 Loop time of 0.664247 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.762694288 -514.762780082 -514.762780082 Force two-norm initial, final = 0.150733 2.85866e-09 Force max component initial, final = 0.121584 1.27396e-09 Final line search alpha, max atom move = 1 1.27396e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58042 | 0.58042 | 0.58042 | 0.0 | 87.38 Neigh | 0.0085511 | 0.0085511 | 0.0085511 | 0.0 | 1.29 Comm | 0.018461 | 0.018461 | 0.018461 | 0.0 | 2.78 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.10 Other | | 0.05604 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854112 -514.78455 -514.78455 -74.694062 158.72019 -23.059208 -359.74317 -514.78455 0 854200 -514.78498 -514.78498 10.542659 7.9140868 4.4650133 19.248876 -514.78498 0 854300 -514.78498 -514.78498 -0.43252502 -1.4372586 -1.921566 2.0612496 -514.78498 0 854400 -514.78498 -514.78498 0.033278808 0.037485261 -0.034809692 0.097160856 -514.78498 0 854500 -514.78498 -514.78498 -0.0058890272 -0.0057158992 -0.0046264856 -0.0073246968 -514.78498 0 854600 -514.78498 -514.78498 -1.1264046e-05 -8.226028e-06 -3.3472206e-06 -2.2218889e-05 -514.78498 0 854700 -514.78498 -514.78498 -5.0364291e-09 -1.3618825e-08 -1.9216695e-09 4.3120705e-10 -514.78498 0 854741 -514.78498 -514.78498 9.3844159e-09 1.0516668e-08 8.0971032e-09 9.5394761e-09 -514.78498 0 Loop time of 0.700866 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.784551839 -514.784981484 -514.784981484 Force two-norm initial, final = 0.326786 1.51289e-11 Force max component initial, final = 0.285084 8.33301e-12 Final line search alpha, max atom move = 1 8.33301e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60703 | 0.60703 | 0.60703 | 0.0 | 86.61 Neigh | 0.015335 | 0.015335 | 0.015335 | 0.0 | 2.19 Comm | 0.020012 | 0.020012 | 0.020012 | 0.0 | 2.86 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.08 Other | | 0.05779 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854741 -514.8189 -514.8189 -113.09616 226.29135 -9.9148269 -555.665 -514.8189 0 854800 -514.81992 -514.81992 -14.046593 -36.941072 -4.9172852 -0.28142123 -514.81992 0 854900 -514.81993 -514.81993 -0.77544463 0.50515446 0.43123029 -3.2627186 -514.81993 0 855000 -514.81993 -514.81993 0.12165825 -0.75111493 0.28575517 0.83033452 -514.81993 0 855084 -514.81993 -514.81993 -0.025534124 -0.018218264 -0.051801339 -0.0065827672 -514.81993 0 Loop time of 0.428506 on 1 procs for 343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.81889725 -514.819932059 -514.819932059 Force two-norm initial, final = 0.498397 4.47173e-05 Force max component initial, final = 0.440316 4.10452e-05 Final line search alpha, max atom move = 1 4.10452e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35816 | 0.35816 | 0.35816 | 0.0 | 83.58 Neigh | 0.022083 | 0.022083 | 0.022083 | 0.0 | 5.15 Comm | 0.012594 | 0.012594 | 0.012594 | 0.0 | 2.94 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.08 Other | | 0.03525 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855084 -514.86551 -514.86551 -145.55501 294.96913 5.3825615 -737.01672 -514.86551 0 855100 -514.8672 -514.8672 20.415644 -88.478113 -6.1579101 155.88295 -514.8672 0 855200 -514.86737 -514.86737 -1.6808915 -0.074837243 -2.8415783 -2.1262588 -514.86737 0 855300 -514.86738 -514.86738 -0.052803051 -1.444766 0.46070679 0.82565005 -514.86738 0 855400 -514.86738 -514.86738 0.30016582 -0.095211209 0.33031182 0.66539685 -514.86738 0 855500 -514.86738 -514.86738 -0.0059288635 -0.0041870568 -0.003789475 -0.0098100589 -514.86738 0 855600 -514.86738 -514.86738 -0.00015804434 -0.00012667973 -0.00010210485 -0.00024534845 -514.86738 0 855623 -514.86738 -514.86738 0.00038544973 0.00039931995 0.00038273014 0.00037429911 -514.86738 0 Loop time of 0.670192 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.865507925 -514.867375614 -514.867375614 Force two-norm initial, final = 0.659899 5.31249e-07 Force max component initial, final = 0.583961 3.16313e-07 Final line search alpha, max atom move = 1 3.16313e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55091 | 0.55091 | 0.55091 | 0.0 | 82.20 Neigh | 0.045554 | 0.045554 | 0.045554 | 0.0 | 6.80 Comm | 0.019924 | 0.019924 | 0.019924 | 0.0 | 2.97 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.08 Other | | 0.05312 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 82 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855623 -514.92364 -514.92364 -180.50579 341.17141 22.348832 -905.03762 -514.92364 0 855700 -514.92654 -514.92654 -22.35953 20.985407 -85.938045 -2.1259524 -514.92654 0 855800 -514.92656 -514.92656 -0.14964352 -0.28831623 -0.14021487 -0.020399458 -514.92656 0 855900 -514.92656 -514.92656 -0.097842139 -0.082776305 -0.071545086 -0.13920503 -514.92656 0 856000 -514.92656 -514.92656 -0.033487508 0.22568314 -0.38562916 0.059483501 -514.92656 0 856100 -514.92656 -514.92656 -0.00068633942 -0.0070347094 0.0010588778 0.0039168133 -514.92656 0 856200 -514.92656 -514.92656 -0.0014208507 0.00010187579 -0.0016149544 -0.0027494734 -514.92656 0 856300 -514.92656 -514.92656 -0.0016618999 -0.0011112445 -0.0025152849 -0.0013591702 -514.92656 0 856400 -514.92656 -514.92656 -1.1474986e-06 2.7796717e-05 1.5984245e-05 -4.7223458e-05 -514.92656 0 856500 -514.92656 -514.92656 1.5728512e-08 5.1083093e-08 -1.5779554e-08 1.1881997e-08 -514.92656 0 856600 -514.92656 -514.92656 -1.2364919e-09 -2.776837e-09 -8.527858e-09 7.5952193e-09 -514.92656 0 856621 -514.92656 -514.92656 -2.2079621e-10 -5.0340056e-10 6.8740141e-10 -8.4638949e-10 -514.92656 0 Loop time of 1.16058 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.923635798 -514.926561778 -514.926561778 Force two-norm initial, final = 0.805368 1.51372e-12 Force max component initial, final = 0.716992 6.70592e-13 Final line search alpha, max atom move = 1 6.70592e-13 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0023 | 1.0023 | 1.0023 | 0.0 | 86.36 Neigh | 0.029178 | 0.029178 | 0.029178 | 0.0 | 2.51 Comm | 0.032508 | 0.032508 | 0.032508 | 0.0 | 2.80 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.08 Other | | 0.09541 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856621 -514.995 -514.995 -305.32328 253.31851 32.974181 -1202.2625 -514.995 0 856700 -514.99983 -514.99983 -20.006084 -16.674838 -7.9291805 -35.414233 -514.99983 0 856800 -514.99987 -514.99987 -2.7152089 -9.0745079 -4.0950789 5.0239601 -514.99987 0 856900 -514.99988 -514.99988 1.6564732 -0.29712719 6.2085344 -0.94198769 -514.99988 0 857000 -514.99988 -514.99988 0.61105498 0.10257841 0.96202787 0.76855865 -514.99988 0 857100 -514.99988 -514.99988 -0.013760393 0.04521919 0.007046302 -0.093546671 -514.99988 0 857200 -514.99988 -514.99988 -0.0098441119 -0.0020384935 0.0034664668 -0.030960309 -514.99988 0 857300 -514.99988 -514.99988 -0.004953428 -0.0080889986 -0.0041420157 -0.0026292697 -514.99988 0 857400 -514.99988 -514.99988 -0.00047504972 -0.00058998225 -0.00036644345 -0.00046872347 -514.99988 0 857489 -514.99988 -514.99988 8.0600174e-09 2.5786831e-08 -6.7572408e-08 6.5965629e-08 -514.99988 0 Loop time of 1.05067 on 1 procs for 868 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.994997534 -514.999882762 -514.999882762 Force two-norm initial, final = 1.01871 1.66023e-10 Force max component initial, final = 0.952295 5.35077e-11 Final line search alpha, max atom move = 1 5.35077e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89275 | 0.89275 | 0.89275 | 0.0 | 84.97 Neigh | 0.041209 | 0.041209 | 0.041209 | 0.0 | 3.92 Comm | 0.029907 | 0.029907 | 0.029907 | 0.0 | 2.85 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.08 Other | | 0.08575 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 74 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857489 -515.08381 -515.08381 -469.8488 95.003909 46.247705 -1550.798 -515.08381 0 857500 -515.08963 -515.08963 -56.555428 -324.71914 64.797938 90.254915 -515.08963 0 857600 -515.0911 -515.0911 -4.2513701 -88.205277 38.530635 36.920532 -515.0911 0 857700 -515.0912 -515.0912 -4.6512016 -11.580643 -6.7036363 4.3306746 -515.0912 0 857800 -515.0912 -515.0912 -0.89681894 -0.38969614 -2.2367532 -0.064007468 -515.0912 0 857900 -515.09121 -515.09121 -0.22845467 -0.5525771 0.008343454 -0.14113037 -515.09121 0 858000 -515.09121 -515.09121 0.41536298 0.31653071 0.31403185 0.61552639 -515.09121 0 858100 -515.09121 -515.09121 -0.45771879 -0.692679 -0.38855655 -0.29192083 -515.09121 0 858200 -515.09121 -515.09121 0.026783098 -0.03274991 0.11043104 0.0026681666 -515.09121 0 858300 -515.09121 -515.09121 -0.0013338167 0.064542591 -0.053282919 -0.015261122 -515.09121 0 858400 -515.09121 -515.09121 0.0035419483 0.0027168625 0.0044075507 0.0035014315 -515.09121 0 858500 -515.09121 -515.09121 -0.0012174446 -0.0016423024 -0.00083430866 -0.0011757228 -515.09121 0 858503 -515.09121 -515.09121 -0.0046352288 -0.0042243836 -0.0047910948 -0.0048902081 -515.09121 0 Loop time of 1.26327 on 1 procs for 1014 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.083805451 -515.091205212 -515.091205212 Force two-norm initial, final = 1.28053 6.44132e-06 Force max component initial, final = 1.228 3.87266e-06 Final line search alpha, max atom move = 1 3.87266e-06 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0592 | 1.0592 | 1.0592 | 0.0 | 83.84 Neigh | 0.065764 | 0.065764 | 0.065764 | 0.0 | 5.21 Comm | 0.036352 | 0.036352 | 0.036352 | 0.0 | 2.88 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.08 Other | | 0.1007 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858503 -515.19453 -515.19453 -576.84848 -94.439357 72.775738 -1708.8818 -515.19453 0 858600 -515.20376 -515.20376 -100.19397 -139.31 25.3301 -186.602 -515.20376 0 858700 -515.20381 -515.20381 -1.8741516 -4.2022673 -5.8409649 4.4207773 -515.20381 0 858800 -515.20381 -515.20381 -0.48289869 -0.63374022 -0.90189315 0.086937321 -515.20381 0 858900 -515.20381 -515.20381 0.0018381205 -0.018558036 -0.010049805 0.034122203 -515.20381 0 858934 -515.20381 -515.20381 0.00049583617 -0.018666417 0.023329919 -0.0031759934 -515.20381 0 Loop time of 0.542584 on 1 procs for 431 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.194534189 -515.203810425 -515.203810425 Force two-norm initial, final = 1.41365 2.65305e-05 Force max component initial, final = 1.35257 1.84548e-05 Final line search alpha, max atom move = 1 1.84548e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43346 | 0.43346 | 0.43346 | 0.0 | 79.89 Neigh | 0.051141 | 0.051141 | 0.051141 | 0.0 | 9.43 Comm | 0.016723 | 0.016723 | 0.016723 | 0.0 | 3.08 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.07 Other | | 0.04079 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858934 -515.32474 -515.32474 -499.42865 84.86207 130.12297 -1713.271 -515.32474 0 859000 -515.33436 -515.33436 11.293381 25.340323 -7.2063267 15.746147 -515.33436 0 859100 -515.33458 -515.33458 15.424107 12.967369 25.502036 7.802917 -515.33458 0 859200 -515.33459 -515.33459 -3.4452199 0.2761497 -10.288542 -0.32326766 -515.33459 0 859300 -515.33459 -515.33459 -0.45028754 -1.0375893 -0.21511971 -0.098153609 -515.33459 0 859400 -515.33459 -515.33459 0.093775771 0.10839548 0.062042176 0.11088965 -515.33459 0 859473 -515.33459 -515.33459 -0.045414921 -0.053866448 0.074432174 -0.15681049 -515.33459 0 Loop time of 0.734622 on 1 procs for 539 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.32473618 -515.334593371 -515.334593371 Force two-norm initial, final = 1.42482 0.000147435 Force max component initial, final = 1.35533 0.000124068 Final line search alpha, max atom move = 1 0.000124068 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55415 | 0.55415 | 0.55415 | 0.0 | 75.43 Neigh | 0.1027 | 0.1027 | 0.1027 | 0.0 | 13.98 Comm | 0.023937 | 0.023937 | 0.023937 | 0.0 | 3.26 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.07 Other | | 0.05317 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 182 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859473 -515.46671 -515.46671 -414.2758 219.6488 195.27798 -1657.7542 -515.46671 0 859500 -515.47536 -515.47536 32.809928 128.05771 85.519954 -115.14788 -515.47536 0 859600 -515.4765 -515.4765 -20.288309 20.290471 -67.471417 -13.683981 -515.4765 0 859700 -515.47653 -515.47653 -1.7870749 -2.6686108 -4.4660495 1.7734356 -515.47653 0 859800 -515.47653 -515.47653 0.78546483 0.99836244 0.45193093 0.9061011 -515.47653 0 859900 -515.47653 -515.47653 -0.12160844 -1.2957184 0.077763402 0.85312963 -515.47653 0 860000 -515.47653 -515.47653 0.092001567 0.10884565 0.0889467 0.078212346 -515.47653 0 860100 -515.47653 -515.47653 -0.023579304 -0.051428443 -0.065043993 0.045734523 -515.47653 0 860185 -515.47653 -515.47653 0.14822768 0.059508095 0.052308841 0.3328661 -515.47653 0 Loop time of 0.92288 on 1 procs for 712 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.466713829 -515.476532927 -515.476532927 Force two-norm initial, final = 1.39839 0.000271072 Force max component initial, final = 1.31082 0.000263258 Final line search alpha, max atom move = 1 0.000263258 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73994 | 0.73994 | 0.73994 | 0.0 | 80.18 Neigh | 0.083687 | 0.083687 | 0.083687 | 0.0 | 9.07 Comm | 0.027998 | 0.027998 | 0.027998 | 0.0 | 3.03 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.08 Other | | 0.07038 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860185 -515.61295 -515.61295 -371.73638 269.5648 159.28766 -1544.0616 -515.61295 0 860200 -515.62049 -515.62049 135.97573 157.83306 120.79459 129.29955 -515.62049 0 860300 -515.62204 -515.62204 -7.9780866 -8.1901165 1.5878328 -17.331976 -515.62204 0 860400 -515.6221 -515.6221 -3.0678143 -3.6457709 -4.1159502 -1.4417218 -515.6221 0 860500 -515.6221 -515.6221 -2.8183092 -0.92123692 -3.6446661 -3.8890247 -515.6221 0 860600 -515.6221 -515.6221 2.4589199 1.6816001 3.3378675 2.357292 -515.6221 0 860700 -515.6221 -515.6221 -0.0075712571 -0.01858447 -0.051139695 0.047010393 -515.6221 0 860800 -515.6221 -515.6221 -0.018011307 -0.018786098 -0.018306784 -0.01694104 -515.6221 0 860900 -515.6221 -515.6221 3.3049112e-06 -0.00018775572 0.00017379008 2.388038e-05 -515.6221 0 861000 -515.6221 -515.6221 -7.1174985e-10 2.8370096e-07 2.2489583e-07 -5.1073204e-07 -515.6221 0 861090 -515.6221 -515.6221 1.8802515e-08 3.9661323e-08 1.2153826e-08 4.5923949e-09 -515.6221 0 Loop time of 1.09723 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.612952923 -515.622102507 -515.622102507 Force two-norm initial, final = 1.31373 3.99452e-11 Force max component initial, final = 1.22045 3.13322e-11 Final line search alpha, max atom move = 1 3.13322e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91665 | 0.91665 | 0.91665 | 0.0 | 83.54 Neigh | 0.062485 | 0.062485 | 0.062485 | 0.0 | 5.69 Comm | 0.031596 | 0.031596 | 0.031596 | 0.0 | 2.88 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.08 Other | | 0.08544 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861090 -515.75533 -515.75533 -272.47395 317.79414 201.75676 -1336.9728 -515.75533 0 861100 -515.76094 -515.76094 -200.40691 403.49448 -463.9051 -540.81011 -515.76094 0 861200 -515.76263 -515.76263 46.928102 8.9115837 66.98539 64.887333 -515.76263 0 861300 -515.76266 -515.76266 -3.2740155 3.1289651 -0.31803262 -12.632979 -515.76266 0 861400 -515.76267 -515.76267 -1.7894413 -1.4108113 -1.6515997 -2.3059129 -515.76267 0 861500 -515.76267 -515.76267 0.25793001 0.40577917 0.029795395 0.33821547 -515.76267 0 861600 -515.76267 -515.76267 0.024360327 0.01881181 0.030510922 0.023758249 -515.76267 0 861700 -515.76267 -515.76267 0.0008283855 -0.00067119908 0.0050374933 -0.0018811377 -515.76267 0 861800 -515.76267 -515.76267 0.0017313826 0.0016587038 0.0018899031 0.001645541 -515.76267 0 861900 -515.76267 -515.76267 2.0904324e-07 1.8883461e-07 2.3459372e-07 2.0370141e-07 -515.76267 0 861957 -515.76267 -515.76267 4.8422231e-09 7.0544155e-09 5.954643e-09 1.5176107e-09 -515.76267 0 Loop time of 1.05267 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.755329794 -515.762672598 -515.762672598 Force two-norm initial, final = 1.16191 1.88341e-11 Force max component initial, final = 1.0564 6.07193e-12 Final line search alpha, max atom move = 1 6.07193e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86226 | 0.86226 | 0.86226 | 0.0 | 81.91 Neigh | 0.078622 | 0.078622 | 0.078622 | 0.0 | 7.47 Comm | 0.031087 | 0.031087 | 0.031087 | 0.0 | 2.95 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.08 Other | | 0.07968 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 144 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861957 -515.88221 -515.88221 -243.80781 154.11307 301.5132 -1187.0497 -515.88221 0 862000 -515.88721 -515.88721 -12.334369 82.880615 -112.6155 -7.2682244 -515.88721 0 862100 -515.88759 -515.88759 9.5747171 8.1578216 10.786363 9.779967 -515.88759 0 862200 -515.8876 -515.8876 -0.92446825 -1.05547 -1.6972794 -0.020655364 -515.8876 0 862300 -515.8876 -515.8876 -0.17126994 -0.21569816 -0.25497437 -0.043137293 -515.8876 0 862400 -515.8876 -515.8876 0.0010212706 0.0023360482 -0.01239421 0.013121974 -515.8876 0 862500 -515.8876 -515.8876 5.668353e-05 -0.00040626962 0.00070971011 -0.0001333899 -515.8876 0 862600 -515.8876 -515.8876 8.878637e-06 9.1409848e-06 8.3155774e-06 9.1793488e-06 -515.8876 0 862700 -515.8876 -515.8876 1.4857788e-07 2.7435865e-07 1.8711828e-07 -1.5743285e-08 -515.8876 0 862800 -515.8876 -515.8876 2.1808036e-08 5.1828106e-08 -5.1633969e-08 6.5229972e-08 -515.8876 0 862829 -515.8876 -515.8876 2.1244795e-07 2.5715545e-07 1.7852747e-07 2.0166093e-07 -515.8876 0 Loop time of 1.0536 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882210934 -515.887604216 -515.887604216 Force two-norm initial, final = 1.02785 2.9564e-10 Force max component initial, final = 0.937704 2.03073e-10 Final line search alpha, max atom move = 1 2.03073e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.895 | 0.895 | 0.895 | 0.0 | 84.95 Neigh | 0.043654 | 0.043654 | 0.043654 | 0.0 | 4.14 Comm | 0.029681 | 0.029681 | 0.029681 | 0.0 | 2.82 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.08 Other | | 0.08418 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862829 -515.98211 -515.98211 -284.28169 -239.21362 356.16253 -969.79398 -515.98211 0 862900 -515.98536 -515.98536 -35.516572 24.027041 -87.094619 -43.482137 -515.98536 0 863000 -515.98539 -515.98539 -0.50558593 0.44971122 -0.68781351 -1.2786555 -515.98539 0 863100 -515.98539 -515.98539 -1.0611514 -1.6476203 0.060486312 -1.5963201 -515.98539 0 863200 -515.98539 -515.98539 -0.11071549 -0.55650832 0.63039669 -0.40603484 -515.98539 0 863300 -515.98539 -515.98539 0.015241447 -0.025233318 0.027930594 0.043027065 -515.98539 0 863400 -515.98539 -515.98539 -0.011856057 -0.013840081 -0.010207079 -0.011521011 -515.98539 0 863500 -515.98539 -515.98539 0.0018502737 0.0047088958 0.0043236226 -0.0034816973 -515.98539 0 863600 -515.98539 -515.98539 -9.4948116e-06 -1.5054036e-05 -1.5798556e-05 2.3681578e-06 -515.98539 0 863602 -515.98539 -515.98539 -1.8694382e-07 -4.2093376e-06 3.735344e-06 -8.6837853e-08 -515.98539 0 Loop time of 0.933012 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.982114244 -515.985387389 -515.985387389 Force two-norm initial, final = 0.875144 1.02066e-08 Force max component initial, final = 0.765938 3.32404e-09 Final line search alpha, max atom move = 1 3.32404e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79353 | 0.79353 | 0.79353 | 0.0 | 85.05 Neigh | 0.036926 | 0.036926 | 0.036926 | 0.0 | 3.96 Comm | 0.026774 | 0.026774 | 0.026774 | 0.0 | 2.87 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.08 Other | | 0.07485 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863602 -516.04428 -516.04428 -260.50303 -543.05437 415.28169 -653.7364 -516.04428 0 863700 -516.04578 -516.04578 4.0557187 9.4774385 2.2592755 0.43044188 -516.04578 0 863800 -516.04579 -516.04579 1.0685941 -4.0055544 -0.99800515 8.2093419 -516.04579 0 863900 -516.04579 -516.04579 -0.0024500981 -0.0024375576 -0.000680791 -0.0042319457 -516.04579 0 864000 -516.04579 -516.04579 0.0001001644 6.4412335e-05 8.2455635e-05 0.00015362523 -516.04579 0 864100 -516.04579 -516.04579 2.0447846e-08 7.8620652e-08 -1.7172853e-08 -1.0426211e-10 -516.04579 0 864141 -516.04579 -516.04579 -5.1656586e-09 2.5019083e-09 -1.3012405e-08 -4.9864791e-09 -516.04579 0 Loop time of 0.642526 on 1 procs for 539 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.04428229 -516.045789712 -516.045789712 Force two-norm initial, final = 0.765097 1.20352e-11 Force max component initial, final = 0.516231 1.02713e-11 Final line search alpha, max atom move = 1 1.02713e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54376 | 0.54376 | 0.54376 | 0.0 | 84.63 Neigh | 0.028393 | 0.028393 | 0.028393 | 0.0 | 4.42 Comm | 0.018352 | 0.018352 | 0.018352 | 0.0 | 2.86 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.08 Other | | 0.0514 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864141 -516.06722 -516.06722 -84.389496 -525.84438 498.53449 -225.8586 -516.06722 0 864200 -516.06752 -516.06752 7.6114696 10.633407 5.3811777 6.8198248 -516.06752 0 864300 -516.06753 -516.06753 -1.914085 -0.23927623 -2.4304527 -3.072526 -516.06753 0 864400 -516.06753 -516.06753 -0.07569449 -0.044197115 -0.093003166 -0.089883189 -516.06753 0 864500 -516.06753 -516.06753 0.051635314 -0.20366465 -0.021231549 0.37980214 -516.06753 0 864600 -516.06753 -516.06753 0.00053350766 0.0026970695 -0.00027632185 -0.0008202247 -516.06753 0 864700 -516.06753 -516.06753 1.8556247e-05 7.2551048e-06 4.260937e-05 5.8042664e-06 -516.06753 0 864800 -516.06753 -516.06753 1.1485663e-06 -1.6564749e-06 1.0395346e-05 -5.2931727e-06 -516.06753 0 864824 -516.06753 -516.06753 3.1997751e-07 -1.3766612e-06 3.2064497e-07 2.0159488e-06 -516.06753 0 Loop time of 0.810295 on 1 procs for 683 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.067215201 -516.067527668 -516.067527668 Force two-norm initial, final = 0.602709 2.12267e-09 Force max component initial, final = 0.415178 1.59172e-09 Final line search alpha, max atom move = 1 1.59172e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70537 | 0.70537 | 0.70537 | 0.0 | 87.05 Neigh | 0.013567 | 0.013567 | 0.013567 | 0.0 | 1.67 Comm | 0.0222 | 0.0222 | 0.0222 | 0.0 | 2.74 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.09 Other | | 0.0683 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864824 -516.05498 -516.05498 51.334253 -521.10774 543.83435 131.27615 -516.05498 0 864900 -516.05517 -516.05517 0.36867466 -2.1228552 2.9903453 0.23853391 -516.05517 0 865000 -516.05517 -516.05517 -0.30855831 -1.2372982 -0.34467202 0.65629534 -516.05517 0 865100 -516.05517 -516.05517 -0.032528681 0.31865729 -0.0098389598 -0.40640437 -516.05517 0 865200 -516.05517 -516.05517 -0.0074489586 -0.03999259 0.10467131 -0.087025598 -516.05517 0 865300 -516.05517 -516.05517 0.009387673 -0.016981276 0.019248254 0.025896041 -516.05517 0 865400 -516.05517 -516.05517 -0.00029401221 -0.00036003923 0.00010108821 -0.0006230856 -516.05517 0 865443 -516.05517 -516.05517 6.2992727e-05 4.0808403e-05 -2.6844436e-05 0.00017501421 -516.05517 0 Loop time of 0.732928 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.054975913 -516.055169064 -516.055169064 Force two-norm initial, final = 0.605005 1.46611e-07 Force max component initial, final = 0.429361 1.38173e-07 Final line search alpha, max atom move = 1 1.38173e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64669 | 0.64669 | 0.64669 | 0.0 | 88.23 Neigh | 0.0043733 | 0.0043733 | 0.0043733 | 0.0 | 0.60 Comm | 0.019635 | 0.019635 | 0.019635 | 0.0 | 2.68 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.08 Other | | 0.06149 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865443 -516.0162 -516.0162 168.17308 -463.07514 559.38032 408.21407 -516.0162 0 865500 -516.01681 -516.01681 -11.738743 -16.151517 -12.129389 -6.9353248 -516.01681 0 865600 -516.01683 -516.01683 0.82295311 -1.1843284 4.2055214 -0.55233372 -516.01683 0 865700 -516.01683 -516.01683 -0.21238962 0.15151759 -0.58593378 -0.20275268 -516.01683 0 865800 -516.01683 -516.01683 0.00025354129 0.0081265059 0.0012306384 -0.0085965205 -516.01683 0 865900 -516.01683 -516.01683 6.1426271e-05 0.0001306894 0.00018691382 -0.00013332441 -516.01683 0 866000 -516.01683 -516.01683 8.5832279e-08 5.5128445e-07 8.1892416e-07 -1.1127118e-06 -516.01683 0 866097 -516.01683 -516.01683 1.7840404e-09 6.2090578e-09 2.3123303e-09 -3.169267e-09 -516.01683 0 Loop time of 0.793321 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.016204391 -516.016826369 -516.016826369 Force two-norm initial, final = 0.665869 9.68126e-12 Force max component initial, final = 0.441646 4.90393e-12 Final line search alpha, max atom move = 1 4.90393e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68872 | 0.68872 | 0.68872 | 0.0 | 86.81 Neigh | 0.016163 | 0.016163 | 0.016163 | 0.0 | 2.04 Comm | 0.022003 | 0.022003 | 0.022003 | 0.0 | 2.77 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.08 Other | | 0.06565 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866097 -515.96084 -515.96084 261.05194 -364.45017 547.39595 600.21005 -515.96084 0 866100 -515.96101 -515.96101 166.03457 61.510746 122.19822 314.39475 -515.96101 0 866200 -515.96196 -515.96196 0.014929158 3.3644226 0.10931692 -3.4289521 -515.96196 0 866300 -515.96196 -515.96196 0.0019722021 0.089781462 -0.011377808 -0.072487047 -515.96196 0 866351 -515.96196 -515.96196 -0.013809188 -0.0088795924 -0.040372795 0.0078248238 -515.96196 0 Loop time of 0.32567 on 1 procs for 254 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.960839364 -515.961959262 -515.961959262 Force two-norm initial, final = 0.717905 4.99025e-05 Force max component initial, final = 0.473926 3.18773e-05 Final line search alpha, max atom move = 1 3.18773e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25734 | 0.25734 | 0.25734 | 0.0 | 79.02 Neigh | 0.033757 | 0.033757 | 0.033757 | 0.0 | 10.37 Comm | 0.0099869 | 0.0099869 | 0.0099869 | 0.0 | 3.07 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.07 Other | | 0.02432 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866351 -515.89957 -515.89957 167.93337 -510.67354 383.95953 630.51414 -515.89957 0 866400 -515.90071 -515.90071 0.59629356 -8.6735588 -35.603704 46.066143 -515.90071 0 866500 -515.90074 -515.90074 -0.12475967 3.6907093 -2.0372135 -2.0277748 -515.90074 0 866600 -515.90074 -515.90074 0.46674785 1.6375532 0.30715003 -0.54445966 -515.90074 0 866700 -515.90074 -515.90074 -0.24552019 -0.1169179 -0.085625626 -0.53401703 -515.90074 0 866800 -515.90074 -515.90074 0.0001327166 0.0010785977 -0.00021860869 -0.0004618392 -515.90074 0 866900 -515.90074 -515.90074 6.1285208e-07 2.3945126e-05 2.3642234e-06 -2.4470793e-05 -515.90074 0 867000 -515.90074 -515.90074 4.0534457e-08 -3.9105819e-09 1.0242287e-07 2.3091087e-08 -515.90074 0 867069 -515.90074 -515.90074 3.6073775e-09 5.8455691e-09 9.6738287e-09 -4.6972651e-09 -515.90074 0 Loop time of 0.828708 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.899566007 -515.900742107 -515.900742107 Force two-norm initial, final = 0.724265 9.82852e-12 Force max component initial, final = 0.497927 7.63935e-12 Final line search alpha, max atom move = 1 7.63935e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70992 | 0.70992 | 0.70992 | 0.0 | 85.67 Neigh | 0.028468 | 0.028468 | 0.028468 | 0.0 | 3.44 Comm | 0.023465 | 0.023465 | 0.023465 | 0.0 | 2.83 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.08 Other | | 0.06606 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867069 -515.83971 -515.83971 70.409758 -590.83662 258.2284 543.83749 -515.83971 0 867100 -515.84063 -515.84063 27.643524 21.568822 56.999743 4.3620073 -515.84063 0 867200 -515.84068 -515.84068 0.081493197 2.4696767 -3.0260402 0.80084316 -515.84068 0 867300 -515.84068 -515.84068 -2.2486964 -2.2825967 -3.3700103 -1.093482 -515.84068 0 867400 -515.84068 -515.84068 -0.94680635 0.1765046 -0.37229054 -2.6446331 -515.84068 0 867500 -515.84068 -515.84068 0.2199834 0.31498533 0.28297743 0.06198746 -515.84068 0 867600 -515.84068 -515.84068 -0.0019404383 -0.00060823484 -0.0049104095 -0.00030267038 -515.84068 0 867700 -515.84068 -515.84068 3.5828176e-05 1.9066648e-05 7.0687869e-05 1.773001e-05 -515.84068 0 867800 -515.84068 -515.84068 1.0584928e-07 -1.7197881e-07 2.3813624e-07 2.5139041e-07 -515.84068 0 867845 -515.84068 -515.84068 -5.0702678e-08 -1.2169897e-08 -9.5020428e-08 -4.4917709e-08 -515.84068 0 Loop time of 0.931788 on 1 procs for 776 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.839713957 -515.84068118 -515.84068118 Force two-norm initial, final = 0.679174 9.18389e-11 Force max component initial, final = 0.466638 7.50433e-11 Final line search alpha, max atom move = 1 7.50433e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80539 | 0.80539 | 0.80539 | 0.0 | 86.44 Neigh | 0.022529 | 0.022529 | 0.022529 | 0.0 | 2.42 Comm | 0.02587 | 0.02587 | 0.02587 | 0.0 | 2.78 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.09 Other | | 0.07702 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867845 -515.78706 -515.78706 4.6940124 -475.15986 110.48825 378.75365 -515.78706 0 867900 -515.78758 -515.78758 -57.435068 4.42077 -81.242373 -95.483602 -515.78758 0 868000 -515.7876 -515.7876 0.46883183 -0.52831657 0.83785691 1.0969552 -515.7876 0 868100 -515.7876 -515.7876 -0.13322728 -0.22814994 -0.52539515 0.35386326 -515.7876 0 868200 -515.7876 -515.7876 0.0053573646 0.0057079889 0.0054679253 0.0048961796 -515.7876 0 868300 -515.7876 -515.7876 2.3186256e-06 4.8339762e-06 5.3990606e-06 -3.27716e-06 -515.7876 0 868389 -515.7876 -515.7876 -9.1996436e-08 -8.2260884e-08 -1.3359058e-07 -6.0137841e-08 -515.7876 0 Loop time of 0.649008 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.787064204 -515.787595299 -515.787595299 Force two-norm initial, final = 0.498702 1.33597e-10 Force max component initial, final = 0.375299 1.05512e-10 Final line search alpha, max atom move = 1 1.05512e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55521 | 0.55521 | 0.55521 | 0.0 | 85.55 Neigh | 0.022421 | 0.022421 | 0.022421 | 0.0 | 3.45 Comm | 0.018168 | 0.018168 | 0.018168 | 0.0 | 2.80 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.08 Other | | 0.05257 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868389 -515.7457 -515.7457 14.740623 -298.24233 49.882198 292.582 -515.7457 0 868400 -515.74593 -515.74593 7.2682237 23.424444 6.5240385 -8.1438114 -515.74593 0 868500 -515.74597 -515.74597 -15.373993 -10.271455 -24.980984 -10.86954 -515.74597 0 868600 -515.74597 -515.74597 0.7547644 -0.011094548 -0.18172092 2.4571087 -515.74597 0 868700 -515.74597 -515.74597 -0.018741402 -0.04733899 -0.027042457 0.018157242 -515.74597 0 868800 -515.74597 -515.74597 -0.0051170004 -0.011786668 -0.013736777 0.010172444 -515.74597 0 868900 -515.74597 -515.74597 -0.00017118652 0.0002882472 -9.0040845e-05 -0.00071176592 -515.74597 0 869000 -515.74597 -515.74597 -7.4258683e-06 -2.6257945e-05 -1.7727068e-05 2.1707408e-05 -515.74597 0 869100 -515.74597 -515.74597 -1.4523472e-06 -1.2716187e-06 -1.8224374e-06 -1.2629854e-06 -515.74597 0 869175 -515.74597 -515.74597 3.7553718e-08 4.0622639e-08 3.3558548e-08 3.8479966e-08 -515.74597 0 Loop time of 0.897826 on 1 procs for 786 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.745703787 -515.745973526 -515.745973526 Force two-norm initial, final = 0.340088 7.11271e-11 Force max component initial, final = 0.235566 3.20898e-11 Final line search alpha, max atom move = 1 3.20898e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77975 | 0.77975 | 0.77975 | 0.0 | 86.85 Neigh | 0.018866 | 0.018866 | 0.018866 | 0.0 | 2.10 Comm | 0.024784 | 0.024784 | 0.024784 | 0.0 | 2.76 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.09 Other | | 0.07345 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869175 -515.71787 -515.71787 39.73938 -111.17367 -1.5956981 231.98751 -515.71787 0 869200 -515.71795 -515.71795 17.894889 19.340248 20.680161 13.664259 -515.71795 0 869300 -515.71796 -515.71796 0.35334377 0.72720733 -0.0072462681 0.34007025 -515.71796 0 869352 -515.71796 -515.71796 0.0044842076 -0.0031053129 0.0091164385 0.0074414972 -515.71796 0 Loop time of 0.204745 on 1 procs for 177 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.717867348 -515.717960537 -515.717960537 Force two-norm initial, final = 0.206505 3.52954e-05 Force max component initial, final = 0.183239 7.31595e-06 Final line search alpha, max atom move = 1 7.31595e-06 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17043 | 0.17043 | 0.17043 | 0.0 | 83.24 Neigh | 0.011802 | 0.011802 | 0.011802 | 0.0 | 5.76 Comm | 0.006001 | 0.006001 | 0.006001 | 0.0 | 2.93 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.09 Other | | 0.0163 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869352 -515.70417 -515.70417 60.808834 96.18769 -45.903417 132.14223 -515.70417 0 869400 -515.70419 -515.70419 1.0539217 3.3337871 -1.7647361 1.592714 -515.70419 0 869500 -515.70419 -515.70419 -0.15761063 -0.093070216 -0.46667718 0.086915496 -515.70419 0 869600 -515.70419 -515.70419 0.73778668 0.413873 1.0279339 0.77155312 -515.70419 0 869700 -515.70419 -515.70419 -0.16714965 -0.14769683 -0.19370799 -0.16004413 -515.70419 0 869800 -515.70419 -515.70419 -0.00013294673 0.00057993128 -2.4205607e-05 -0.00095456585 -515.70419 0 869900 -515.70419 -515.70419 -6.2739097e-05 -5.8479625e-05 -4.4495742e-05 -8.5241924e-05 -515.70419 0 870000 -515.70419 -515.70419 -1.9385914e-07 -9.5866156e-07 -3.0945904e-07 6.8654318e-07 -515.70419 0 870100 -515.70419 -515.70419 -5.8458622e-09 1.0826922e-07 2.3508836e-07 -3.6089516e-07 -515.70419 0 870146 -515.70419 -515.70419 5.0273853e-09 4.6174419e-09 8.5565467e-09 1.9081673e-09 -515.70419 0 Loop time of 0.880849 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70416985 -515.704189078 -515.704189078 Force two-norm initial, final = 0.134648 1.22359e-11 Force max component initial, final = 0.104377 6.75922e-12 Final line search alpha, max atom move = 1 6.75922e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77617 | 0.77617 | 0.77617 | 0.0 | 88.12 Neigh | 0.0085356 | 0.0085356 | 0.0085356 | 0.0 | 0.97 Comm | 0.023826 | 0.023826 | 0.023826 | 0.0 | 2.70 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.09 Other | | 0.07136 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870146 -515.70468 -515.70468 22.310111 186.2722 -87.930162 -31.411701 -515.70468 0 870200 -515.70481 -515.70481 -2.9816836 -22.604795 13.387789 0.2719549 -515.70481 0 870300 -515.70483 -515.70483 1.0311904 0.97890325 0.68005266 1.4346154 -515.70483 0 870400 -515.70483 -515.70483 0.45303106 -0.20583356 0.48317401 1.0817527 -515.70483 0 870500 -515.70483 -515.70483 0.016922714 0.016691056 0.020889041 0.013188045 -515.70483 0 870600 -515.70483 -515.70483 0.015295426 0.030804174 -0.0025245494 0.017606654 -515.70483 0 870700 -515.70483 -515.70483 -0.00034555002 0.00085736431 -0.0040700669 0.0021760525 -515.70483 0 870800 -515.70483 -515.70483 0.0001896868 -0.00092498033 0.00086775281 0.0006262879 -515.70483 0 870900 -515.70483 -515.70483 -8.9673092e-06 -8.975283e-06 -9.802624e-06 -8.1240205e-06 -515.70483 0 871000 -515.70483 -515.70483 1.1714119e-09 -6.7432599e-10 5.6713905e-09 -1.4828289e-09 -515.70483 0 871065 -515.70483 -515.70483 -9.4039902e-09 -9.5937307e-09 -1.4073536e-08 -4.5447035e-09 -515.70483 0 Loop time of 1.06113 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704683689 -515.70483341 -515.70483341 Force two-norm initial, final = 0.171749 1.42139e-11 Force max component initial, final = 0.147139 1.11171e-11 Final line search alpha, max atom move = 1 1.11171e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92117 | 0.92117 | 0.92117 | 0.0 | 86.81 Neigh | 0.02252 | 0.02252 | 0.02252 | 0.0 | 2.12 Comm | 0.029326 | 0.029326 | 0.029326 | 0.0 | 2.76 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.08 Other | | 0.08708 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871065 -515.72 -515.72 -79.466993 255.27825 -134.20648 -359.47275 -515.72 0 871100 -515.72045 -515.72045 -102.16864 -110.09648 -121.33283 -75.076603 -515.72045 0 871200 -515.7205 -515.7205 -2.4142356 7.7459516 -10.104293 -4.8843658 -515.7205 0 871300 -515.7205 -515.7205 -2.1118274 -7.6560317 1.0706396 0.24990986 -515.7205 0 871400 -515.7205 -515.7205 0.89019485 0.19682747 1.7662237 0.70753337 -515.7205 0 871500 -515.7205 -515.7205 0.84777577 1.7037985 0.43379786 0.40573099 -515.7205 0 871600 -515.7205 -515.7205 0.62912235 2.1188664 1.1847455 -1.4162449 -515.7205 0 871700 -515.7205 -515.7205 0.24025873 0.25393887 0.27445656 0.19238075 -515.7205 0 871800 -515.7205 -515.7205 -2.0529434e-05 0.00030129767 8.1408513e-05 -0.00044429448 -515.7205 0 871900 -515.7205 -515.7205 4.090776e-08 -7.0524151e-07 -5.9809256e-07 1.4260573e-06 -515.7205 0 872000 -515.7205 -515.7205 -7.9521742e-10 1.0893517e-09 -1.0848536e-09 -2.3901503e-09 -515.7205 0 872030 -515.7205 -515.7205 -6.9903807e-10 -1.0361347e-09 -1.1162874e-09 5.5307899e-11 -515.7205 0 Loop time of 1.11886 on 1 procs for 965 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.719995812 -515.720504977 -515.720504977 Force two-norm initial, final = 0.374825 2.01217e-12 Force max component initial, final = 0.283948 8.81694e-13 Final line search alpha, max atom move = 1 8.81694e-13 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95766 | 0.95766 | 0.95766 | 0.0 | 85.59 Neigh | 0.038536 | 0.038536 | 0.038536 | 0.0 | 3.44 Comm | 0.03157 | 0.03157 | 0.03157 | 0.0 | 2.82 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.08 Other | | 0.08993 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872030 -515.74932 -515.74932 -107.41135 440.07846 -177.03828 -585.27422 -515.74932 0 872100 -515.75031 -515.75031 -15.324401 23.366324 -48.754964 -20.584564 -515.75031 0 872200 -515.75033 -515.75033 1.5496351 2.1597044 0.96412821 1.5250728 -515.75033 0 872300 -515.75033 -515.75033 0.41151145 0.21948402 0.81481569 0.20023465 -515.75033 0 872400 -515.75033 -515.75033 -0.0003138262 0.00050806932 0.0026733282 -0.0041228762 -515.75033 0 872500 -515.75033 -515.75033 -1.5029276e-06 -1.8013412e-06 -2.5251905e-06 -1.8225121e-07 -515.75033 0 872600 -515.75033 -515.75033 7.2760195e-08 2.1380142e-08 5.6487053e-08 1.4041339e-07 -515.75033 0 872700 -515.75033 -515.75033 -1.328731e-08 -5.574794e-08 -1.079115e-08 2.6677161e-08 -515.75033 0 872715 -515.75033 -515.75033 1.1186032e-08 1.9500308e-08 -1.2237833e-08 2.6295622e-08 -515.75033 0 Loop time of 0.846822 on 1 procs for 685 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.749324763 -515.750334013 -515.750334013 Force two-norm initial, final = 0.606666 2.78362e-11 Force max component initial, final = 0.462267 2.07722e-11 Final line search alpha, max atom move = 1 2.07722e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72346 | 0.72346 | 0.72346 | 0.0 | 85.43 Neigh | 0.027351 | 0.027351 | 0.027351 | 0.0 | 3.23 Comm | 0.024269 | 0.024269 | 0.024269 | 0.0 | 2.87 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.08 Other | | 0.07086 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872715 -515.78898 -515.78898 -35.46313 642.61455 -206.06501 -542.93893 -515.78898 0 872800 -515.79005 -515.79005 21.932115 61.886393 -37.727826 41.637777 -515.79005 0 872900 -515.79007 -515.79007 -6.6983835 -6.8752133 -14.049933 0.82999576 -515.79007 0 873000 -515.79007 -515.79007 -0.6181274 -1.6276344 -1.285302 1.0585542 -515.79007 0 873100 -515.79007 -515.79007 0.063274572 0.068736877 0.062391213 0.058695624 -515.79007 0 873200 -515.79007 -515.79007 -9.7863098e-05 0.00015104795 -0.00041637547 -2.8261767e-05 -515.79007 0 873238 -515.79007 -515.79007 -2.1387561e-05 -1.2345713e-06 -3.9453213e-05 -2.34749e-05 -515.79007 0 Loop time of 0.622822 on 1 procs for 523 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.78897935 -515.79007168 -515.79007168 Force two-norm initial, final = 0.696093 3.66627e-08 Force max component initial, final = 0.507489 3.11565e-08 Final line search alpha, max atom move = 1 3.11565e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5137 | 0.5137 | 0.5137 | 0.0 | 82.48 Neigh | 0.041526 | 0.041526 | 0.041526 | 0.0 | 6.67 Comm | 0.018826 | 0.018826 | 0.018826 | 0.0 | 3.02 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.08 Other | | 0.04819 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 77 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873238 -515.83319 -515.83319 -85.687144 529.09353 -309.52973 -476.62523 -515.83319 0 873300 -515.8342 -515.8342 -4.5377293 -3.1982763 -4.8956797 -5.5192319 -515.8342 0 873400 -515.83422 -515.83422 -1.6705262 -1.8652832 -1.7866977 -1.3595976 -515.83422 0 873500 -515.83422 -515.83422 -1.917722 -2.629862 0.0079520791 -3.1312561 -515.83422 0 873600 -515.83422 -515.83422 0.10731731 0.36047106 0.089609812 -0.12812893 -515.83422 0 873700 -515.83422 -515.83422 -0.0004743432 -0.00047673037 -0.00068988364 -0.00025641558 -515.83422 0 873800 -515.83422 -515.83422 -7.7187133e-06 -4.6930314e-06 -6.9044489e-06 -1.155866e-05 -515.83422 0 873900 -515.83422 -515.83422 1.2998082e-08 1.1593773e-07 1.4944391e-07 -2.2638739e-07 -515.83422 0 874000 -515.83422 -515.83422 8.8252257e-09 3.0113048e-08 1.9783941e-08 -2.3421312e-08 -515.83422 0 874100 -515.83422 -515.83422 1.8816017e-08 1.2278644e-08 2.0102996e-08 2.4066413e-08 -515.83422 0 874126 -515.83422 -515.83422 3.3475633e-10 -3.9822177e-09 1.8719624e-08 -1.3733137e-08 -515.83422 0 Loop time of 1.06527 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.833194724 -515.834222928 -515.834222928 Force two-norm initial, final = 0.62766 1.90235e-11 Force max component initial, final = 0.417801 1.47821e-11 Final line search alpha, max atom move = 1 1.47821e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91626 | 0.91626 | 0.91626 | 0.0 | 86.01 Neigh | 0.029029 | 0.029029 | 0.029029 | 0.0 | 2.73 Comm | 0.030619 | 0.030619 | 0.030619 | 0.0 | 2.87 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.09 Other | | 0.08827 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874126 -515.87276 -515.87276 -37.510854 591.65406 -401.35109 -302.83553 -515.87276 0 874200 -515.87342 -515.87342 2.0499871 -7.7273204 3.9157904 9.9614914 -515.87342 0 874300 -515.87344 -515.87344 0.11000851 0.90342201 -0.034996754 -0.53839973 -515.87344 0 874400 -515.87344 -515.87344 0.87530717 -0.040226793 -0.88471824 3.5508666 -515.87344 0 874500 -515.87344 -515.87344 -0.12641521 0.90684567 -0.28715011 -0.9989412 -515.87344 0 874600 -515.87344 -515.87344 0.11440049 0.14717067 0.30925571 -0.11322492 -515.87344 0 874700 -515.87344 -515.87344 0.0038195945 0.0023940484 0.0032906487 0.0057740864 -515.87344 0 874800 -515.87344 -515.87344 -0.0021167329 -0.0032585455 -0.0035573612 0.00046570806 -515.87344 0 874900 -515.87344 -515.87344 1.0344308e-05 3.3714318e-05 1.9850673e-05 -2.2532067e-05 -515.87344 0 875000 -515.87344 -515.87344 -7.0044163e-07 -9.4202474e-07 -3.8127945e-07 -7.7802068e-07 -515.87344 0 875032 -515.87344 -515.87344 -3.1040898e-08 -3.9340592e-08 3.3472162e-10 -5.4116824e-08 -515.87344 0 Loop time of 1.05118 on 1 procs for 906 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.872760256 -515.873444304 -515.873444304 Force two-norm initial, final = 0.623118 8.08716e-11 Force max component initial, final = 0.467154 4.27332e-11 Final line search alpha, max atom move = 1 4.27332e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89842 | 0.89842 | 0.89842 | 0.0 | 85.47 Neigh | 0.037716 | 0.037716 | 0.037716 | 0.0 | 3.59 Comm | 0.029578 | 0.029578 | 0.029578 | 0.0 | 2.81 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.09 Other | | 0.08422 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875032 -515.89708 -515.89708 37.845931 653.02624 -426.43467 -113.05378 -515.89708 0 875100 -515.89734 -515.89734 -1.8694617 -0.2943258 -5.5039585 0.18989909 -515.89734 0 875200 -515.89735 -515.89735 1.1526008 1.6744207 1.9889313 -0.20554949 -515.89735 0 875300 -515.89735 -515.89735 0.37179416 -0.19031539 1.0941297 0.21156819 -515.89735 0 875400 -515.89735 -515.89735 0.0081881798 0.3647152 -0.18845316 -0.15169749 -515.89735 0 875500 -515.89735 -515.89735 -0.00024853634 -0.0011091352 -0.00021276073 0.0005762869 -515.89735 0 875600 -515.89735 -515.89735 0.00023122521 0.0003322707 0.00018035178 0.00018105314 -515.89735 0 875627 -515.89735 -515.89735 3.1707723e-05 2.29242e-05 5.9249706e-05 1.2949263e-05 -515.89735 0 Loop time of 0.681809 on 1 procs for 595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.89707802 -515.897346754 -515.897346754 Force two-norm initial, final = 0.625312 5.2503e-08 Force max component initial, final = 0.515574 4.67896e-08 Final line search alpha, max atom move = 1 4.67896e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59405 | 0.59405 | 0.59405 | 0.0 | 87.13 Neigh | 0.012619 | 0.012619 | 0.012619 | 0.0 | 1.85 Comm | 0.018836 | 0.018836 | 0.018836 | 0.0 | 2.76 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.08 Other | | 0.0556 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875627 -515.89487 -515.89487 -4.1950438 466.67597 -491.3559 12.094804 -515.89487 0 875700 -515.89498 -515.89498 0.13147229 0.26877266 0.59830451 -0.47266029 -515.89498 0 875800 -515.89498 -515.89498 0.098622293 -0.53362418 1.0373593 -0.2078682 -515.89498 0 875900 -515.89498 -515.89498 -0.048527707 -0.12872939 0.043668289 -0.06052202 -515.89498 0 875946 -515.89498 -515.89498 0.098250714 0.038171325 0.13957086 0.11700995 -515.89498 0 Loop time of 0.362121 on 1 procs for 319 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.894873167 -515.894975444 -515.894975444 Force two-norm initial, final = 0.535464 0.000157048 Force max component initial, final = 0.387936 0.000110221 Final line search alpha, max atom move = 1 0.000110221 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32075 | 0.32075 | 0.32075 | 0.0 | 88.57 Neigh | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.26 Comm | 0.0097208 | 0.0097208 | 0.0097208 | 0.0 | 2.68 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.09 Other | | 0.03035 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875946 -515.85921 -515.85921 1.6942939 274.9007 -517.35512 247.5373 -515.85921 0 876000 -515.8597 -515.8597 6.450439 33.533998 -4.11528 -10.067401 -515.8597 0 876100 -515.85971 -515.85971 0.27007639 0.33672493 0.0128906 0.46061365 -515.85971 0 876200 -515.85971 -515.85971 0.18912838 0.20938482 -0.0048152596 0.36281557 -515.85971 0 876300 -515.85971 -515.85971 0.00059308117 -0.00090062641 -0.001376971 0.0040568409 -515.85971 0 876378 -515.85971 -515.85971 -0.00014392504 -0.00020071038 -8.0523437e-05 -0.0001505413 -515.85971 0 Loop time of 0.515286 on 1 procs for 432 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.859207378 -515.859713693 -515.859713693 Force two-norm initial, final = 0.512129 2.18445e-07 Force max component initial, final = 0.408463 1.58448e-07 Final line search alpha, max atom move = 1 1.58448e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44112 | 0.44112 | 0.44112 | 0.0 | 85.61 Neigh | 0.017361 | 0.017361 | 0.017361 | 0.0 | 3.37 Comm | 0.014551 | 0.014551 | 0.014551 | 0.0 | 2.82 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.08 Other | | 0.04174 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876378 -515.78912 -515.78912 135.75453 197.03249 -466.02152 676.25261 -515.78912 0 876400 -515.79101 -515.79101 53.408255 87.658654 -29.462801 102.02891 -515.79101 0 876500 -515.7913 -515.7913 -0.86161451 -1.5819879 -1.2656234 0.26276781 -515.7913 0 876600 -515.79131 -515.79131 -0.096155359 0.14060291 -0.24589022 -0.18317878 -515.79131 0 876700 -515.79131 -515.79131 0.46786588 0.25204028 0.77356851 0.37798884 -515.79131 0 876800 -515.79131 -515.79131 -0.028483246 -0.048329452 -0.024404166 -0.012716122 -515.79131 0 876900 -515.79131 -515.79131 0.00027843072 0.00017540464 0.00042605781 0.00023382972 -515.79131 0 877000 -515.79131 -515.79131 -9.943824e-08 -1.3757055e-07 -2.493962e-07 8.8652035e-08 -515.79131 0 877062 -515.79131 -515.79131 1.8138052e-08 1.1638487e-08 2.3767449e-08 1.900822e-08 -515.79131 0 Loop time of 0.822819 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.789121876 -515.791310203 -515.791310203 Force two-norm initial, final = 0.698904 2.71134e-11 Force max component initial, final = 0.533933 1.87727e-11 Final line search alpha, max atom move = 1 1.87727e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70147 | 0.70147 | 0.70147 | 0.0 | 85.25 Neigh | 0.031351 | 0.031351 | 0.031351 | 0.0 | 3.81 Comm | 0.023099 | 0.023099 | 0.023099 | 0.0 | 2.81 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.08 Other | | 0.06608 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877062 -515.69072 -515.69072 224.01626 -64.091255 -419.26076 1155.4008 -515.69072 0 877100 -515.69535 -515.69535 25.109588 49.611581 42.263727 -16.546543 -515.69535 0 877200 -515.6956 -515.6956 -0.6510694 7.1800683 -2.6291237 -6.5041528 -515.6956 0 877300 -515.69561 -515.69561 4.4412072 9.6194856 -0.77788771 4.4820235 -515.69561 0 877400 -515.69561 -515.69561 0.38848352 -0.71035887 0.77394114 1.1018683 -515.69561 0 877500 -515.69561 -515.69561 -0.0037803411 -0.049126022 0.025389268 0.01239573 -515.69561 0 877600 -515.69561 -515.69561 0.00026092641 0.00028994966 0.00057702814 -8.4198587e-05 -515.69561 0 877700 -515.69561 -515.69561 -2.6447509e-06 -3.7686931e-06 -1.2431499e-06 -2.9224099e-06 -515.69561 0 877800 -515.69561 -515.69561 -3.5688622e-08 -8.4619114e-08 1.2791061e-07 -1.5035737e-07 -515.69561 0 877814 -515.69561 -515.69561 -1.0110589e-08 -1.2924094e-08 -8.2332294e-09 -9.1744435e-09 -515.69561 0 Loop time of 0.897927 on 1 procs for 752 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.690717465 -515.695608045 -515.695608045 Force two-norm initial, final = 1.02012 1.87458e-11 Force max component initial, final = 0.91239 1.02093e-11 Final line search alpha, max atom move = 1 1.02093e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75385 | 0.75385 | 0.75385 | 0.0 | 83.95 Neigh | 0.046051 | 0.046051 | 0.046051 | 0.0 | 5.13 Comm | 0.025917 | 0.025917 | 0.025917 | 0.0 | 2.89 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.08 Other | | 0.07123 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877814 -515.57461 -515.57461 325.10324 -87.471301 -300.05685 1362.8379 -515.57461 0 877900 -515.58213 -515.58213 -40.899998 -21.583168 -94.837499 -6.2793279 -515.58213 0 878000 -515.58223 -515.58223 -1.703252 -1.8967045 -0.18999454 -3.0230571 -515.58223 0 878100 -515.58223 -515.58223 0.033734619 0.77978743 -0.53520959 -0.14337397 -515.58223 0 878200 -515.58223 -515.58223 0.056427929 0.063903739 -0.24637207 0.35175212 -515.58223 0 878300 -515.58223 -515.58223 0.0014365083 0.0013967899 0.0031908366 -0.00027810145 -515.58223 0 878400 -515.58223 -515.58223 3.1008337e-07 5.418635e-06 -6.308318e-07 -3.8575531e-06 -515.58223 0 878500 -515.58223 -515.58223 4.4293021e-09 2.3570441e-09 -1.2265365e-09 1.2157399e-08 -515.58223 0 878558 -515.58223 -515.58223 -1.7148012e-09 1.580768e-09 -1.8704884e-09 -4.8546833e-09 -515.58223 0 Loop time of 0.871178 on 1 procs for 744 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.574609851 -515.582228733 -515.582228733 Force two-norm initial, final = 1.17226 5.01606e-12 Force max component initial, final = 1.07646 3.83367e-12 Final line search alpha, max atom move = 1 3.83367e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7252 | 0.7252 | 0.7252 | 0.0 | 83.24 Neigh | 0.052861 | 0.052861 | 0.052861 | 0.0 | 6.07 Comm | 0.025314 | 0.025314 | 0.025314 | 0.0 | 2.91 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.08 Other | | 0.06693 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878558 -515.45137 -515.45137 471.19671 -33.748659 -170.65759 1617.9964 -515.45137 0 878600 -515.46074 -515.46074 -42.855401 -58.824016 -94.01633 24.274142 -515.46074 0 878700 -515.46133 -515.46133 -5.3291275 -11.596328 -3.0388168 -1.3522379 -515.46133 0 878800 -515.46134 -515.46134 -0.91649929 -2.1147157 -1.8191057 1.1843235 -515.46134 0 878900 -515.46134 -515.46134 -0.72705069 -1.2559213 0.25056331 -1.1757941 -515.46134 0 879000 -515.46134 -515.46134 -0.0015937051 0.011365017 -0.012788346 -0.0033577865 -515.46134 0 879100 -515.46134 -515.46134 -4.1032847e-06 1.6424176e-05 -1.6614427e-05 -1.2119603e-05 -515.46134 0 879200 -515.46134 -515.46134 1.8770776e-08 6.1019508e-08 -1.0697007e-07 1.0226289e-07 -515.46134 0 879261 -515.46134 -515.46134 -2.0271122e-09 -1.8990076e-09 -2.8547042e-10 -3.8968585e-09 -515.46134 0 Loop time of 0.831317 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.451368717 -515.461344749 -515.461344749 Force two-norm initial, final = 1.36362 4.78043e-12 Force max component initial, final = 1.27845 3.07856e-12 Final line search alpha, max atom move = 1 3.07856e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69541 | 0.69541 | 0.69541 | 0.0 | 83.65 Neigh | 0.046122 | 0.046122 | 0.046122 | 0.0 | 5.55 Comm | 0.024254 | 0.024254 | 0.024254 | 0.0 | 2.92 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.08 Other | | 0.06473 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879261 -515.33081 -515.33081 475.30075 -142.94656 -160.59704 1729.4458 -515.33081 0 879300 -515.34111 -515.34111 187.64851 -71.223409 260.73867 373.43028 -515.34111 0 879400 -515.34179 -515.34179 1.7384957 33.437673 4.791549 -33.013735 -515.34179 0 879500 -515.3418 -515.3418 4.6378734 4.2329286 5.4888333 4.1918585 -515.3418 0 879600 -515.34181 -515.34181 -0.06933863 -0.080523072 -0.017140777 -0.11035204 -515.34181 0 879700 -515.34181 -515.34181 0.084918569 0.032716072 0.19567711 0.026362523 -515.34181 0 879800 -515.34181 -515.34181 0.029036262 0.05879696 0.032265342 -0.0039535166 -515.34181 0 879900 -515.34181 -515.34181 0.031143886 0.029652502 0.041754531 0.022024624 -515.34181 0 880000 -515.34181 -515.34181 -0.00057048888 -0.00064088744 -0.00056632359 -0.00050425562 -515.34181 0 880100 -515.34181 -515.34181 -1.325554e-06 -1.0048052e-06 -3.1622242e-06 1.9036724e-07 -515.34181 0 880200 -515.34181 -515.34181 2.5547329e-09 1.9722099e-09 -1.9679899e-09 7.6599787e-09 -515.34181 0 880300 -515.34181 -515.34181 1.9094052e-09 1.8284797e-08 -1.1841945e-08 -7.1463675e-10 -515.34181 0 880353 -515.34181 -515.34181 -2.667314e-09 1.3128501e-09 -1.0297046e-08 9.8225395e-10 -515.34181 0 Loop time of 1.33774 on 1 procs for 1092 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.330809864 -515.341805387 -515.341805387 Force two-norm initial, final = 1.45654 8.4679e-12 Force max component initial, final = 1.36714 8.14408e-12 Final line search alpha, max atom move = 1 8.14408e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1 | 1.1 | 1.1 | 0.0 | 82.23 Neigh | 0.091771 | 0.091771 | 0.091771 | 0.0 | 6.86 Comm | 0.040608 | 0.040608 | 0.040608 | 0.0 | 3.04 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.08 Other | | 0.1041 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 164 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880353 -515.21824 -515.21824 454.51874 -201.79845 -155.7384 1721.0931 -515.21824 0 880400 -515.2284 -515.2284 12.877397 2.7337538 37.993817 -2.0953809 -515.2284 0 880500 -515.22878 -515.22878 0.19653926 -5.7478318 0.36040285 5.9770467 -515.22878 0 880600 -515.22879 -515.22879 -0.29668719 -0.8768857 -0.049525796 0.03634993 -515.22879 0 880700 -515.22879 -515.22879 0.044900259 -0.11577559 0.19896129 0.051515072 -515.22879 0 880800 -515.22879 -515.22879 -0.11418242 -0.07106969 -0.12801512 -0.14346247 -515.22879 0 880900 -515.22879 -515.22879 -0.00042679534 -0.0021611567 -0.0034766648 0.0043574355 -515.22879 0 881000 -515.22879 -515.22879 0.00073741649 0.00029745554 -0.00015102265 0.0020658166 -515.22879 0 881100 -515.22879 -515.22879 0.0011885371 0.00054198474 0.0017593025 0.0012643241 -515.22879 0 881200 -515.22879 -515.22879 -1.3167895e-07 -1.299154e-07 -1.8120981e-07 -8.3911646e-08 -515.22879 0 881300 -515.22879 -515.22879 -4.0212208e-08 -3.4176087e-08 -1.2366477e-08 -7.409406e-08 -515.22879 0 881342 -515.22879 -515.22879 2.1553166e-09 4.6972051e-10 1.994988e-09 4.0012414e-09 -515.22879 0 Loop time of 1.17082 on 1 procs for 989 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.2182433 -515.228788162 -515.228788162 Force two-norm initial, final = 1.4522 4.68461e-12 Force max component initial, final = 1.36121 3.164e-12 Final line search alpha, max atom move = 1 3.164e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99876 | 0.99876 | 0.99876 | 0.0 | 85.30 Neigh | 0.043845 | 0.043845 | 0.043845 | 0.0 | 3.74 Comm | 0.033255 | 0.033255 | 0.033255 | 0.0 | 2.84 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.08 Other | | 0.09381 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881342 -515.11814 -515.11814 539.44381 -60.187411 -59.627076 1738.1459 -515.11814 0 881400 -515.12728 -515.12728 33.706388 64.399601 97.455405 -60.735842 -515.12728 0 881500 -515.12749 -515.12749 1.7228746 -0.22651034 -0.78027607 6.1754102 -515.12749 0 881600 -515.1275 -515.1275 0.29219041 0.74058334 -1.1358844 1.2718723 -515.1275 0 881700 -515.1275 -515.1275 0.04443293 -0.0015493252 -0.7677317 0.90257981 -515.1275 0 881800 -515.1275 -515.1275 0.77998919 1.198276 0.59933188 0.5423597 -515.1275 0 881900 -515.1275 -515.1275 0.26172748 0.098344494 0.28421507 0.40262289 -515.1275 0 882000 -515.1275 -515.1275 0.018853124 0.045944834 0.005370537 0.0052439994 -515.1275 0 882100 -515.1275 -515.1275 0.00040349216 0.00039517015 0.00043316271 0.00038214362 -515.1275 0 882154 -515.1275 -515.1275 2.0206796e-06 2.1308738e-06 1.9746837e-06 1.9564813e-06 -515.1275 0 Loop time of 0.965678 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.118141334 -515.127496232 -515.127496232 Force two-norm initial, final = 1.44744 1.60824e-08 Force max component initial, final = 1.37534 4.33531e-09 Final line search alpha, max atom move = 1 4.33531e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82122 | 0.82122 | 0.82122 | 0.0 | 85.04 Neigh | 0.038531 | 0.038531 | 0.038531 | 0.0 | 3.99 Comm | 0.027493 | 0.027493 | 0.027493 | 0.0 | 2.85 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.08 Other | | 0.07743 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882154 -515.12756 -515.12756 -3.2318373 -1.8656471 -2.644895 -5.1849699 -515.12756 0 882200 -515.12756 -515.12756 0.60925749 0.42010705 0.73694557 0.67071985 -515.12756 0 882246 -515.12756 -515.12756 0.015265297 -0.0073859006 0.030490843 0.02269095 -515.12756 0 Loop time of 0.097929 on 1 procs for 92 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.127563881 -515.127563928 -515.127563928 Force two-norm initial, final = 0.00488412 4.08918e-05 Force max component initial, final = 0.00410442 2.41365e-05 Final line search alpha, max atom move = 1 2.41365e-05 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087199 | 0.087199 | 0.087199 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026002 | 0.0026002 | 0.0026002 | 0.0 | 2.66 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.09 Other | | 0.008015 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25061 ave 25061 max 25061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25061 Ave neighs/atom = 216.043 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882246 -515.03328 -515.03328 459.61765 -82.410849 -85.475406 1546.7392 -515.03328 0 882300 -515.04025 -515.04025 -49.418434 -32.276654 -21.266436 -94.712213 -515.04025 0 882400 -515.04039 -515.04039 1.0467123 2.6526224 -1.2789595 1.766474 -515.04039 0 882500 -515.04039 -515.04039 -6.687484 -9.4492059 -6.196288 -4.4169583 -515.04039 0 882600 -515.04039 -515.04039 4.7674853 6.5513011 3.8699068 3.881248 -515.04039 0 882700 -515.04039 -515.04039 0.036567478 0.00068251045 0.42492298 -0.31590306 -515.04039 0 882800 -515.04039 -515.04039 -0.011902686 -0.0088902416 -0.010270397 -0.016547421 -515.04039 0 882877 -515.04039 -515.04039 -0.0036271695 -0.0062611892 -0.0045655165 -5.4802675e-05 -515.04039 0 Loop time of 0.758857 on 1 procs for 631 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.033284346 -515.040388363 -515.040388363 Force two-norm initial, final = 1.29291 6.71383e-06 Force max component initial, final = 1.2244 4.9582e-06 Final line search alpha, max atom move = 1 4.9582e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6403 | 0.6403 | 0.6403 | 0.0 | 84.38 Neigh | 0.033849 | 0.033849 | 0.033849 | 0.0 | 4.46 Comm | 0.022218 | 0.022218 | 0.022218 | 0.0 | 2.93 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.08 Other | | 0.06174 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882877 -514.95924 -514.95924 237.88478 -387.6408 -153.97092 1255.2661 -514.95924 0 882900 -514.96398 -514.96398 -13.524497 -9.1854399 -12.007948 -19.380104 -514.96398 0 883000 -514.96427 -514.96427 1.9164391 5.5434969 -4.0297604 4.235581 -514.96427 0 883100 -514.96427 -514.96427 -0.56948217 4.1595298 -3.7411907 -2.1267856 -514.96427 0 883200 -514.96427 -514.96427 0.097838537 0.27864783 -0.13614669 0.15101447 -514.96427 0 883300 -514.96427 -514.96427 -0.0022306982 -0.0024528756 -0.0032469958 -0.00099222324 -514.96427 0 883400 -514.96427 -514.96427 -9.1626629e-07 -9.3679403e-07 -8.5901032e-07 -9.5299452e-07 -514.96427 0 883500 -514.96427 -514.96427 -1.1286557e-08 -8.8245711e-09 -1.6982241e-08 -8.0528575e-09 -514.96427 0 883544 -514.96427 -514.96427 -1.6027377e-09 1.1344594e-09 -5.6846416e-09 -2.5803083e-10 -514.96427 0 Loop time of 0.809694 on 1 procs for 667 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.959239102 -514.964274053 -514.964274053 Force two-norm initial, final = 1.10222 4.9281e-12 Force max component initial, final = 0.993982 4.50226e-12 Final line search alpha, max atom move = 1 4.50226e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67706 | 0.67706 | 0.67706 | 0.0 | 83.62 Neigh | 0.042051 | 0.042051 | 0.042051 | 0.0 | 5.19 Comm | 0.024042 | 0.024042 | 0.024042 | 0.0 | 2.97 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.08 Other | | 0.06575 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25061 ave 25061 max 25061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25061 Ave neighs/atom = 216.043 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883544 -514.89459 -514.89459 215.11783 -319.15282 -128.11998 1092.6263 -514.89459 0 883600 -514.89829 -514.89829 -56.014082 -117.6726 -2.694317 -47.675333 -514.89829 0 883700 -514.89835 -514.89835 -0.13522172 0.32027869 -0.340251 -0.38569284 -514.89835 0 883800 -514.89835 -514.89835 0.82293302 1.6231641 -0.18921261 1.0348476 -514.89835 0 883900 -514.89835 -514.89835 0.00063621368 0.0012503713 0.00021753842 0.00044073138 -514.89835 0 884000 -514.89835 -514.89835 -4.969762e-05 -2.0010524e-05 -2.4310106e-05 -0.00010477223 -514.89835 0 884100 -514.89835 -514.89835 -2.4583978e-08 -1.8959683e-07 -5.2597043e-08 1.6844194e-07 -514.89835 0 884191 -514.89835 -514.89835 1.7157041e-08 1.2723768e-08 3.7327439e-08 1.4199162e-09 -514.89835 0 Loop time of 0.768468 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.894587293 -514.89834894 -514.89834894 Force two-norm initial, final = 0.954181 3.23063e-11 Force max component initial, final = 0.865365 2.95689e-11 Final line search alpha, max atom move = 1 2.95689e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64453 | 0.64453 | 0.64453 | 0.0 | 83.87 Neigh | 0.038867 | 0.038867 | 0.038867 | 0.0 | 5.06 Comm | 0.022595 | 0.022595 | 0.022595 | 0.0 | 2.94 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.09 Other | | 0.0617 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4815 ave 4815 max 4815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884191 -514.84158 -514.84158 184.54049 -249.08239 -104.33308 907.03694 -514.84158 0 884200 -514.84373 -514.84373 -284.23442 -508.36189 -195.6762 -148.66515 -514.84373 0 884300 -514.84414 -514.84414 -8.3632744 0.15813518 -11.016551 -14.231407 -514.84414 0 884400 -514.84414 -514.84414 2.0627433 1.1309556 0.18579689 4.8714775 -514.84414 0 884500 -514.84414 -514.84414 -0.13937137 -0.73424537 -0.064643562 0.38077482 -514.84414 0 884600 -514.84414 -514.84414 0.025186071 0.044631747 0.065459929 -0.034533462 -514.84414 0 884700 -514.84414 -514.84414 -0.053530333 -0.040747162 -0.039108971 -0.080734866 -514.84414 0 884706 -514.84414 -514.84414 -0.10929463 0.1037104 -0.15526862 -0.27632569 -514.84414 0 Loop time of 0.658443 on 1 procs for 515 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.841584876 -514.844139487 -514.844139487 Force two-norm initial, final = 0.788099 0.000269672 Force max component initial, final = 0.718507 0.00021887 Final line search alpha, max atom move = 1 0.00021887 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54793 | 0.54793 | 0.54793 | 0.0 | 83.22 Neigh | 0.036693 | 0.036693 | 0.036693 | 0.0 | 5.57 Comm | 0.019173 | 0.019173 | 0.019173 | 0.0 | 2.91 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.09 Other | | 0.05392 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884706 -514.80078 -514.80078 146.02444 -178.92581 -86.173814 703.17293 -514.80078 0 884800 -514.8023 -514.8023 -0.57253842 2.135004 -3.4530259 -0.39959328 -514.8023 0 884900 -514.8023 -514.8023 -0.0057040254 -0.028922345 -0.026982942 0.038793211 -514.8023 0 885000 -514.8023 -514.8023 -0.0084164683 0.0047703652 0.0076246299 -0.0376444 -514.8023 0 885096 -514.8023 -514.8023 0.0021230686 0.0021000946 0.0023906656 0.0018784457 -514.8023 0 Loop time of 0.47311 on 1 procs for 390 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.800775836 -514.802304289 -514.802304289 Force two-norm initial, final = 0.6085 3.00288e-06 Force max component initial, final = 0.557104 1.89431e-06 Final line search alpha, max atom move = 1 1.89431e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39184 | 0.39184 | 0.39184 | 0.0 | 82.82 Neigh | 0.028847 | 0.028847 | 0.028847 | 0.0 | 6.10 Comm | 0.014081 | 0.014081 | 0.014081 | 0.0 | 2.98 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.08 Other | | 0.0379 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885096 -514.77243 -514.77243 103.26695 -109.61539 -70.929048 490.3453 -514.77243 0 885100 -514.77294 -514.77294 -496.14363 -495.83389 -529.34315 -463.25384 -514.77294 0 885200 -514.77318 -514.77318 3.3641015 2.9881273 5.0485715 2.0556058 -514.77318 0 885300 -514.77318 -514.77318 -0.3062798 -0.41165732 -1.0311455 0.52396337 -514.77318 0 885400 -514.77318 -514.77318 -0.30695022 -0.63780278 0.10429615 -0.38734404 -514.77318 0 885500 -514.77318 -514.77318 -0.00047362399 -0.0012275615 0.00059627089 -0.00078958134 -514.77318 0 885529 -514.77318 -514.77318 -2.1286565e-05 -0.0003757391 -1.4391669e-05 0.00032627108 -514.77318 0 Loop time of 0.508403 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.772432547 -514.773178702 -514.773178702 Force two-norm initial, final = 0.422746 3.98263e-07 Force max component initial, final = 0.388535 2.9776e-07 Final line search alpha, max atom move = 1 2.9776e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43 | 0.43 | 0.43 | 0.0 | 84.58 Neigh | 0.021465 | 0.021465 | 0.021465 | 0.0 | 4.22 Comm | 0.014837 | 0.014837 | 0.014837 | 0.0 | 2.92 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.09 Other | | 0.04154 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885529 -514.75667 -514.75667 57.971666 -41.293549 -57.964236 273.17278 -514.75667 0 885600 -514.75691 -514.75691 -3.7307578 -3.4757924 -3.5326535 -4.1838275 -514.75691 0 885700 -514.75691 -514.75691 -1.1688458 -2.6658839 -0.72768421 -0.11296926 -514.75691 0 885800 -514.75691 -514.75691 0.30768899 0.2343617 0.32567107 0.36303419 -514.75691 0 885854 -514.75691 -514.75691 -0.0116638 -0.19530094 0.1162336 0.044075939 -514.75691 0 Loop time of 0.387951 on 1 procs for 325 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.756673644 -514.756912928 -514.756912928 Force two-norm initial, final = 0.235534 0.000190826 Force max component initial, final = 0.216473 0.000154773 Final line search alpha, max atom move = 1 0.000154773 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32565 | 0.32565 | 0.32565 | 0.0 | 83.94 Neigh | 0.019327 | 0.019327 | 0.019327 | 0.0 | 4.98 Comm | 0.011293 | 0.011293 | 0.011293 | 0.0 | 2.91 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.09 Other | | 0.03129 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885854 -514.75354 -514.75354 12.014758 25.86955 -46.06285 56.237574 -514.75354 0 885900 -514.75356 -514.75356 0.32559211 -0.037284106 2.4247542 -1.4106938 -514.75356 0 886000 -514.75356 -514.75356 -4.0314665e-05 0.080325466 -0.014837551 -0.065608859 -514.75356 0 886100 -514.75356 -514.75356 -0.0041410193 -0.0063362277 -0.00023017798 -0.0058566521 -514.75356 0 886200 -514.75356 -514.75356 4.192005e-07 -0.00014635067 6.071243e-05 8.6895846e-05 -514.75356 0 886300 -514.75356 -514.75356 -3.2870298e-07 -2.0571598e-07 -4.1426344e-07 -3.6612953e-07 -514.75356 0 886346 -514.75356 -514.75356 -1.9818725e-08 -4.0738964e-08 -1.0456208e-08 -8.2610028e-09 -514.75356 0 Loop time of 0.550715 on 1 procs for 492 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.753538714 -514.753558997 -514.753558997 Force two-norm initial, final = 0.0647917 3.76579e-11 Force max component initial, final = 0.0445671 3.22846e-11 Final line search alpha, max atom move = 1 3.22846e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48379 | 0.48379 | 0.48379 | 0.0 | 87.85 Neigh | 0.004369 | 0.004369 | 0.004369 | 0.0 | 0.79 Comm | 0.015276 | 0.015276 | 0.015276 | 0.0 | 2.77 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.09 Other | | 0.04667 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886346 -514.76303 -514.76303 -32.949478 92.922914 -34.741031 -157.03032 -514.76303 0 886400 -514.76311 -514.76311 -0.61420462 -0.92653266 -0.56941779 -0.34666341 -514.76311 0 886500 -514.76312 -514.76312 -0.56002997 -1.2147542 -0.33364914 -0.13168654 -514.76312 0 886600 -514.76312 -514.76312 0.28090386 0.27791436 0.312951 0.25184621 -514.76312 0 886700 -514.76312 -514.76312 0.070228162 0.098874037 0.013961737 0.097848713 -514.76312 0 886800 -514.76312 -514.76312 0.0038046359 -0.001398712 0.0051008363 0.0077117832 -514.76312 0 886900 -514.76312 -514.76312 0.0013148527 0.00098785435 0.0029114648 4.5238907e-05 -514.76312 0 887000 -514.76312 -514.76312 5.1227829e-05 3.3281519e-05 4.7437493e-05 7.2964476e-05 -514.76312 0 887100 -514.76312 -514.76312 -6.3390457e-08 -3.2260399e-07 -6.6388908e-07 7.9632169e-07 -514.76312 0 887193 -514.76312 -514.76312 -8.8378555e-09 -1.6486516e-08 -1.4931508e-09 -8.5338993e-09 -514.76312 0 Loop time of 0.964098 on 1 procs for 847 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.763026424 -514.763115799 -514.763115799 Force two-norm initial, final = 0.153713 1.63743e-11 Force max component initial, final = 0.124445 1.30645e-11 Final line search alpha, max atom move = 1 1.30645e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84546 | 0.84546 | 0.84546 | 0.0 | 87.69 Neigh | 0.010164 | 0.010164 | 0.010164 | 0.0 | 1.05 Comm | 0.026316 | 0.026316 | 0.026316 | 0.0 | 2.73 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.08 Other | | 0.08119 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887193 -514.7851 -514.7851 -75.389902 159.87974 -22.850884 -363.19856 -514.7851 0 887200 -514.78543 -514.78543 30.556399 44.096371 -6.8237933 54.396619 -514.78543 0 887300 -514.78554 -514.78554 2.215868 1.9237046 2.1914374 2.5324621 -514.78554 0 887400 -514.78554 -514.78554 -0.31951747 -1.3981173 1.0242322 -0.58466733 -514.78554 0 887500 -514.78554 -514.78554 -0.0070094293 -0.056480151 0.10174459 -0.066292723 -514.78554 0 887600 -514.78554 -514.78554 -0.0085344633 -0.0086200943 -0.0074501894 -0.0095331061 -514.78554 0 887685 -514.78554 -514.78554 1.1424056e-07 2.5857104e-07 3.4150243e-07 -2.5735178e-07 -514.78554 0 Loop time of 0.557305 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.785099334 -514.785537224 -514.785537224 Force two-norm initial, final = 0.32979 4.0603e-09 Force max component initial, final = 0.287822 8.13321e-10 Final line search alpha, max atom move = 1 8.13321e-10 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47603 | 0.47603 | 0.47603 | 0.0 | 85.42 Neigh | 0.019647 | 0.019647 | 0.019647 | 0.0 | 3.53 Comm | 0.015842 | 0.015842 | 0.015842 | 0.0 | 2.84 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.09 Other | | 0.0452 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887685 -514.81966 -514.81966 -113.70437 227.46868 -9.6785761 -558.90322 -514.81966 0 887700 -514.82061 -514.82061 -4.3897974 4.6763612 -30.509607 12.663853 -514.82061 0 887800 -514.8207 -514.8207 0.71786503 0.39290888 4.055026 -2.2943398 -514.8207 0 887900 -514.8207 -514.8207 0.94852445 1.294852 0.83984741 0.71087393 -514.8207 0 888000 -514.8207 -514.8207 -0.37968042 -0.34195296 -0.72020941 -0.076878906 -514.8207 0 888100 -514.8207 -514.8207 0.0014859011 0.00073973755 -0.0020128317 0.0057307976 -514.8207 0 888200 -514.8207 -514.8207 6.611626e-06 1.4240013e-05 1.9968866e-06 3.5979784e-06 -514.8207 0 888300 -514.8207 -514.8207 6.2184869e-07 5.1715534e-07 -6.9581005e-07 2.0442008e-06 -514.8207 0 888400 -514.8207 -514.8207 8.8622751e-08 1.1051324e-07 -7.7014561e-08 2.3236958e-07 -514.8207 0 888500 -514.8207 -514.8207 1.2271904e-08 3.286727e-08 -4.3302814e-09 8.2787249e-09 -514.8207 0 888535 -514.8207 -514.8207 -2.9117857e-09 -3.058004e-09 -1.2791723e-08 7.1143696e-09 -514.8207 0 Loop time of 0.996617 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.819657368 -514.82070466 -514.82070466 Force two-norm initial, final = 0.50126 1.23514e-11 Force max component initial, final = 0.442881 1.01356e-11 Final line search alpha, max atom move = 1 1.01356e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86047 | 0.86047 | 0.86047 | 0.0 | 86.34 Neigh | 0.022858 | 0.022858 | 0.022858 | 0.0 | 2.29 Comm | 0.028746 | 0.028746 | 0.028746 | 0.0 | 2.88 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.09 Other | | 0.08349 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 45 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888535 -514.86647 -514.86647 -145.95204 296.28007 5.7221626 -739.85835 -514.86647 0 888600 -514.86833 -514.86833 2.7265402 0.7229324 -4.5268367 11.983525 -514.86833 0 888700 -514.86836 -514.86836 -1.1970617 -3.8116694 1.507768 -1.2872838 -514.86836 0 888800 -514.86836 -514.86836 -0.019358758 0.3739854 -0.67946163 0.24739995 -514.86836 0 888900 -514.86836 -514.86836 0.054995352 0.055355492 0.058980568 0.050649995 -514.86836 0 888997 -514.86836 -514.86836 -0.00067314987 0.0020796286 -0.0027837549 -0.0013153233 -514.86836 0 Loop time of 0.545397 on 1 procs for 462 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.866474874 -514.868357792 -514.868357792 Force two-norm initial, final = 0.662509 3.41943e-06 Force max component initial, final = 0.586211 2.20544e-06 Final line search alpha, max atom move = 1 2.20544e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45961 | 0.45961 | 0.45961 | 0.0 | 84.27 Neigh | 0.024874 | 0.024874 | 0.024874 | 0.0 | 4.56 Comm | 0.015818 | 0.015818 | 0.015818 | 0.0 | 2.90 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.09 Other | | 0.04454 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888997 -514.92481 -514.92481 -190.15057 328.02238 21.575249 -920.04933 -514.92481 0 889000 -514.92567 -514.92567 -243.63881 -1523.6224 281.71189 510.99411 -514.92567 0 889100 -514.92775 -514.92775 -4.6954585 -1.8054837 1.0073357 -13.288228 -514.92775 0 889200 -514.92776 -514.92776 -1.6270012 -1.8733395 -3.6192592 0.61159506 -514.92776 0 889300 -514.92776 -514.92776 0.0224421 -0.022671371 -0.23885177 0.32884944 -514.92776 0 889400 -514.92776 -514.92776 -0.0017542941 -0.0016768843 -0.0017056965 -0.0018803014 -514.92776 0 889500 -514.92776 -514.92776 1.0039414e-06 2.0304903e-06 4.5877808e-06 -3.6064469e-06 -514.92776 0 889539 -514.92776 -514.92776 2.1121036e-07 2.0352456e-07 6.420497e-08 3.6590154e-07 -514.92776 0 Loop time of 0.657449 on 1 procs for 542 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.924805526 -514.927756685 -514.927756685 Force two-norm initial, final = 0.813055 3.58889e-10 Force max component initial, final = 0.728883 2.89902e-10 Final line search alpha, max atom move = 1 2.89902e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54363 | 0.54363 | 0.54363 | 0.0 | 82.69 Neigh | 0.042661 | 0.042661 | 0.042661 | 0.0 | 6.49 Comm | 0.019226 | 0.019226 | 0.019226 | 0.0 | 2.92 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.09 Other | | 0.05125 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889539 -514.99642 -514.99642 -305.10651 255.38659 33.430661 -1204.1368 -514.99642 0 889600 -515.00114 -515.00114 -60.127988 53.098081 -74.58714 -158.89491 -515.00114 0 889700 -515.00134 -515.00134 -11.10777 -14.224321 -0.29544497 -18.803545 -515.00134 0 889800 -515.00135 -515.00135 3.4348881 6.2830534 5.9376369 -1.9160261 -515.00135 0 889900 -515.00135 -515.00135 -0.87203058 -0.49971255 -2.7085735 0.59219431 -515.00135 0 890000 -515.00135 -515.00135 0.019478463 -0.16499747 0.032459894 0.19097297 -515.00135 0 890065 -515.00135 -515.00135 -0.012887193 -0.0080300789 -0.016405464 -0.014226036 -515.00135 0 Loop time of 0.680256 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.996423551 -515.001347947 -515.001347947 Force two-norm initial, final = 1.02063 1.97511e-05 Force max component initial, final = 0.953776 1.29907e-05 Final line search alpha, max atom move = 1 1.29907e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54477 | 0.54477 | 0.54477 | 0.0 | 80.08 Neigh | 0.06142 | 0.06142 | 0.06142 | 0.0 | 9.03 Comm | 0.020704 | 0.020704 | 0.020704 | 0.0 | 3.04 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.08 Other | | 0.05271 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 105 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890065 -515.08556 -515.08556 -472.92143 90.905277 46.547023 -1556.2166 -515.08556 0 890100 -515.0924 -515.0924 -14.711487 -21.06229 -21.298409 -1.7737624 -515.0924 0 890200 -515.093 -515.093 1.5605819 4.0188665 2.0946514 -1.4317723 -515.093 0 890300 -515.09301 -515.09301 -0.078704246 -0.03502266 -0.34170505 0.14061497 -515.09301 0 890400 -515.09301 -515.09301 0.026438346 -0.013243082 0.095797995 -0.0032398753 -515.09301 0 890500 -515.09301 -515.09301 -4.7639327e-05 -2.8058593e-05 -3.7304983e-05 -7.7554406e-05 -515.09301 0 890600 -515.09301 -515.09301 -5.8894542e-06 -8.0917746e-06 -3.3975636e-06 -6.1790244e-06 -515.09301 0 890676 -515.09301 -515.09301 -5.4238649e-08 -5.0927583e-08 -5.0128803e-08 -6.1659561e-08 -515.09301 0 Loop time of 0.797101 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.085560208 -515.093009953 -515.093009953 Force two-norm initial, final = 1.28473 9.41417e-11 Force max component initial, final = 1.23228 4.8829e-11 Final line search alpha, max atom move = 1 4.8829e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65305 | 0.65305 | 0.65305 | 0.0 | 81.93 Neigh | 0.056521 | 0.056521 | 0.056521 | 0.0 | 7.09 Comm | 0.023623 | 0.023623 | 0.023623 | 0.0 | 2.96 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.08 Other | | 0.06313 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 93 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890676 -515.1967 -515.1967 -571.72319 -81.051391 74.040659 -1708.1588 -515.1967 0 890700 -515.20483 -515.20483 166.14102 453.15821 -145.83243 191.09728 -515.20483 0 890800 -515.20596 -515.20596 -5.9289364 -10.498481 -16.251484 8.9631556 -515.20596 0 890900 -515.20597 -515.20597 -2.1480564 -4.4954819 0.94293562 -2.891623 -515.20597 0 891000 -515.20597 -515.20597 -0.18174313 -0.19178342 -0.13370393 -0.21974206 -515.20597 0 891100 -515.20597 -515.20597 0.050626592 -0.050725347 0.08553108 0.11707404 -515.20597 0 891200 -515.20597 -515.20597 4.2935172e-05 0.00021148559 -0.00019301086 0.00011033079 -515.20597 0 891300 -515.20597 -515.20597 1.4535776e-06 -1.3930119e-05 1.5222603e-05 3.0682494e-06 -515.20597 0 891400 -515.20597 -515.20597 -3.0212548e-09 -2.1030164e-08 -1.1212332e-08 2.3178732e-08 -515.20597 0 891500 -515.20597 -515.20597 2.5832682e-08 2.3735796e-08 3.9325781e-08 1.4436471e-08 -515.20597 0 891600 -515.20597 -515.20597 2.4432772e-09 4.4875643e-09 -2.6368852e-10 3.105956e-09 -515.20597 0 891637 -515.20597 -515.20597 3.1883612e-09 1.001384e-09 5.0425803e-09 3.5211193e-09 -515.20597 0 Loop time of 1.1894 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.196697823 -515.205972632 -515.205972632 Force two-norm initial, final = 1.41265 5.22928e-12 Force max component initial, final = 1.35198 3.98883e-12 Final line search alpha, max atom move = 1 3.98883e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99661 | 0.99661 | 0.99661 | 0.0 | 83.79 Neigh | 0.063082 | 0.063082 | 0.063082 | 0.0 | 5.30 Comm | 0.034661 | 0.034661 | 0.034661 | 0.0 | 2.91 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.08 Other | | 0.09385 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891637 -515.32714 -515.32714 -497.49655 88.01787 132.05235 -1712.5599 -515.32714 0 891700 -515.33666 -515.33666 22.333244 -91.950608 82.807073 76.143266 -515.33666 0 891800 -515.33699 -515.33699 -0.81335279 -2.5637848 -0.8200907 0.94381708 -515.33699 0 891900 -515.337 -515.337 0.47698077 3.3879776 1.9884662 -3.9455015 -515.337 0 892000 -515.337 -515.337 0.001522154 0.0073822369 0.013973253 -0.016789027 -515.337 0 892100 -515.337 -515.337 0.0055422453 0.0020799387 0.014351527 0.00019527053 -515.337 0 892200 -515.337 -515.337 -0.0061260768 -0.033402868 0.0024489208 0.012575717 -515.337 0 892300 -515.337 -515.337 3.5735458e-05 0.00017910076 0.00020335286 -0.00027524724 -515.337 0 892400 -515.337 -515.337 -3.344108e-06 -2.9866119e-06 -3.0400477e-06 -4.0056644e-06 -515.337 0 892500 -515.337 -515.337 -6.996178e-09 -4.8704365e-09 -8.8118767e-09 -7.3062208e-09 -515.337 0 892600 -515.337 -515.337 -2.0774874e-10 1.1858365e-09 2.6375167e-09 -4.4465994e-09 -515.337 0 892617 -515.337 -515.337 3.90985e-09 1.1689415e-08 3.970114e-09 -3.9299794e-09 -515.337 0 Loop time of 1.16988 on 1 procs for 980 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.32713993 -515.336998623 -515.336998623 Force two-norm initial, final = 1.42455 1.24398e-11 Force max component initial, final = 1.35476 9.24213e-12 Final line search alpha, max atom move = 1 9.24213e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0007 | 1.0007 | 1.0007 | 0.0 | 85.54 Neigh | 0.040944 | 0.040944 | 0.040944 | 0.0 | 3.50 Comm | 0.03307 | 0.03307 | 0.03307 | 0.0 | 2.83 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.08 Other | | 0.09397 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892617 -515.46924 -515.46924 -414.29131 220.23635 193.28766 -1656.3979 -515.46924 0 892700 -515.47873 -515.47873 -39.583828 -5.1610306 -19.691442 -93.899011 -515.47873 0 892800 -515.47905 -515.47905 -1.4728707 -1.0979224 -2.4103343 -0.91035525 -515.47905 0 892900 -515.47906 -515.47906 0.59418879 2.9514208 1.5978185 -2.7666729 -515.47906 0 893000 -515.47906 -515.47906 -0.24448373 -0.23096634 -0.17812698 -0.32435787 -515.47906 0 893065 -515.47906 -515.47906 -0.053328703 -0.02286301 -0.062156686 -0.074966413 -515.47906 0 Loop time of 0.662872 on 1 procs for 448 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.469240622 -515.47905645 -515.47905645 Force two-norm initial, final = 1.39727 0.000138898 Force max component initial, final = 1.30974 5.92892e-05 Final line search alpha, max atom move = 1 5.92892e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49257 | 0.49257 | 0.49257 | 0.0 | 74.31 Neigh | 0.099706 | 0.099706 | 0.099706 | 0.0 | 15.04 Comm | 0.021534 | 0.021534 | 0.021534 | 0.0 | 3.25 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.07 Other | | 0.04852 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 170 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893065 -515.61549 -515.61549 -370.68402 270.35254 159.08103 -1541.4856 -515.61549 0 893100 -515.62382 -515.62382 -173.70022 -84.008501 -181.07764 -256.01452 -515.62382 0 893200 -515.62455 -515.62455 -68.579003 -81.126912 -0.18786429 -124.42223 -515.62455 0 893300 -515.62461 -515.62461 -4.3582945 1.5587099 -0.30742604 -14.326167 -515.62461 0 893400 -515.62461 -515.62461 -0.93470079 -2.0755847 -0.76729595 0.038778284 -515.62461 0 893500 -515.62461 -515.62461 -0.11731728 -0.051081851 -0.18845131 -0.11241869 -515.62461 0 893600 -515.62461 -515.62461 -0.009577585 -0.028324392 -0.02321113 0.022802767 -515.62461 0 893700 -515.62461 -515.62461 0.0074798997 0.0092717039 0.0068413721 0.0063266232 -515.62461 0 893800 -515.62461 -515.62461 -5.476834e-07 8.7277674e-08 1.4032749e-07 -1.8706554e-06 -515.62461 0 893900 -515.62461 -515.62461 5.8159519e-08 1.9219248e-07 -1.7036678e-07 1.5265286e-07 -515.62461 0 893927 -515.62461 -515.62461 9.4840702e-09 1.3539783e-08 6.7286758e-10 1.423956e-08 -515.62461 0 Loop time of 1.09179 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.615488599 -515.624611543 -515.624611543 Force two-norm initial, final = 1.31177 1.89671e-11 Force max component initial, final = 1.21841 1.12575e-11 Final line search alpha, max atom move = 1 1.12575e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89084 | 0.89084 | 0.89084 | 0.0 | 81.59 Neigh | 0.083876 | 0.083876 | 0.083876 | 0.0 | 7.68 Comm | 0.032328 | 0.032328 | 0.032328 | 0.0 | 2.96 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.08 Other | | 0.08367 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 161 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893927 -515.75768 -515.75768 -271.06679 316.63318 204.17238 -1334.0059 -515.75768 0 894000 -515.76485 -515.76485 65.404551 12.193656 146.0212 37.998799 -515.76485 0 894100 -515.76498 -515.76498 6.2556863 8.0027431 5.9690694 4.7952465 -515.76498 0 894200 -515.76498 -515.76498 0.87374264 -1.867643 0.77190211 3.7169688 -515.76498 0 894300 -515.76498 -515.76498 0.042470884 0.054755327 0.026081203 0.046576122 -515.76498 0 894400 -515.76498 -515.76498 0.00098903461 -0.0029613395 -0.003783384 0.0097118273 -515.76498 0 894491 -515.76498 -515.76498 -3.8323691e-05 -3.1050844e-05 -2.8707238e-05 -5.521299e-05 -515.76498 0 Loop time of 0.688092 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.757678129 -515.764982919 -515.764982919 Force two-norm initial, final = 1.15954 6.47378e-08 Force max component initial, final = 1.05405 4.36365e-08 Final line search alpha, max atom move = 1 4.36365e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56602 | 0.56602 | 0.56602 | 0.0 | 82.26 Neigh | 0.04902 | 0.04902 | 0.04902 | 0.0 | 7.12 Comm | 0.02007 | 0.02007 | 0.02007 | 0.0 | 2.92 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.08 Other | | 0.05231 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 89 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894491 -515.88415 -515.88415 -239.62179 156.04387 303.21188 -1178.1211 -515.88415 0 894500 -515.88812 -515.88812 -151.31699 -38.985969 -182.9341 -232.03091 -515.88812 0 894600 -515.88948 -515.88948 0.97526749 -46.323314 20.754257 28.494859 -515.88948 0 894700 -515.8895 -515.8895 -0.51863614 2.8730373 -0.42939626 -3.9995495 -515.8895 0 894800 -515.8895 -515.8895 -0.30615331 -0.5897557 0.49346686 -0.82217108 -515.8895 0 894900 -515.8895 -515.8895 -0.13637114 -0.13074257 -0.086358276 -0.19201257 -515.8895 0 895000 -515.8895 -515.8895 -0.059380529 -0.092578623 -0.027578308 -0.057984656 -515.8895 0 895100 -515.8895 -515.8895 -0.027739482 0.010198258 -0.052068927 -0.041347777 -515.8895 0 895200 -515.8895 -515.8895 -0.019283374 -0.023027203 -0.015434236 -0.019388683 -515.8895 0 895300 -515.8895 -515.8895 -0.00012848128 -0.00045186976 0.00014107582 -7.4649884e-05 -515.8895 0 895400 -515.8895 -515.8895 -1.2134206e-07 -3.3978445e-07 1.1000629e-06 -1.1243046e-06 -515.8895 0 895500 -515.8895 -515.8895 -7.4571029e-09 -6.718363e-08 6.186239e-08 -1.7050068e-08 -515.8895 0 895546 -515.8895 -515.8895 1.6024029e-08 3.5851925e-08 -7.6413504e-09 1.9861511e-08 -515.8895 0 Loop time of 1.28823 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.884145863 -515.889504555 -515.889504555 Force two-norm initial, final = 1.02141 3.34624e-11 Force max component initial, final = 0.930649 2.83119e-11 Final line search alpha, max atom move = 1 2.83119e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0934 | 1.0934 | 1.0934 | 0.0 | 84.87 Neigh | 0.054409 | 0.054409 | 0.054409 | 0.0 | 4.22 Comm | 0.036525 | 0.036525 | 0.036525 | 0.0 | 2.84 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.08 Other | | 0.1026 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895546 -515.98343 -515.98343 -285.76646 -248.10407 356.63027 -965.82557 -515.98343 0 895600 -515.98655 -515.98655 3.747026 -39.348305 -2.9696533 53.559037 -515.98655 0 895700 -515.98667 -515.98667 -4.7351666 2.4653641 -18.339026 1.6681621 -515.98667 0 895800 -515.98668 -515.98668 0.65211865 -0.48814185 1.9585588 0.48593905 -515.98668 0 895900 -515.98668 -515.98668 -0.3146198 -0.49468515 -0.14063517 -0.3085391 -515.98668 0 896000 -515.98668 -515.98668 -0.010979256 -0.0060178476 -0.011885151 -0.015034768 -515.98668 0 896100 -515.98668 -515.98668 -8.3811177e-06 -5.2077194e-05 2.2536521e-05 4.3973202e-06 -515.98668 0 896141 -515.98668 -515.98668 1.9821001e-06 7.3885021e-07 3.9979097e-06 1.2095404e-06 -515.98668 0 Loop time of 0.743559 on 1 procs for 595 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.983434812 -515.986676601 -515.986676601 Force two-norm initial, final = 0.873668 3.50225e-09 Force max component initial, final = 0.762802 3.1564e-09 Final line search alpha, max atom move = 1 3.1564e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61379 | 0.61379 | 0.61379 | 0.0 | 82.55 Neigh | 0.048776 | 0.048776 | 0.048776 | 0.0 | 6.56 Comm | 0.021646 | 0.021646 | 0.021646 | 0.0 | 2.91 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.08 Other | | 0.0586 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896141 -516.04489 -516.04489 -256.50788 -541.48184 417.0122 -645.05402 -516.04489 0 896200 -516.04631 -516.04631 6.222684 27.347809 4.9317255 -13.611482 -516.04631 0 896300 -516.04636 -516.04636 -0.51691823 -0.82980603 -1.6474385 0.9264898 -516.04636 0 896400 -516.04636 -516.04636 -0.66851298 -0.13495479 -1.7845366 -0.086047547 -516.04636 0 896481 -516.04636 -516.04636 0.025652453 0.111767 0.1185118 -0.15332144 -516.04636 0 Loop time of 0.444375 on 1 procs for 340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.044885503 -516.046357934 -516.046357934 Force two-norm initial, final = 0.759948 0.000204448 Force max component initial, final = 0.509373 0.000121079 Final line search alpha, max atom move = 1 0.000121079 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36092 | 0.36092 | 0.36092 | 0.0 | 81.22 Neigh | 0.035118 | 0.035118 | 0.035118 | 0.0 | 7.90 Comm | 0.013221 | 0.013221 | 0.013221 | 0.0 | 2.98 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.08 Other | | 0.03468 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896481 -516.06712 -516.06712 -81.780584 -525.95402 499.56975 -218.95748 -516.06712 0 896500 -516.0674 -516.0674 1.0046393 16.987096 -24.969148 10.99597 -516.0674 0 896600 -516.06742 -516.06742 -0.36882345 -1.7194204 0.067702627 0.54524743 -516.06742 0 896700 -516.06742 -516.06742 -0.41406292 0.39067654 -2.4005538 0.7676885 -516.06742 0 896800 -516.06742 -516.06742 -0.032072587 -0.022875588 -0.13847166 0.065129484 -516.06742 0 896900 -516.06742 -516.06742 0.025252932 -0.028275087 0.012386509 0.091647376 -516.06742 0 897000 -516.06742 -516.06742 2.8800042e-05 -0.000267832 0.00094900278 -0.00059477065 -516.06742 0 897001 -516.06742 -516.06742 -8.8692112e-05 -0.0002531703 -5.5039644e-05 4.2133612e-05 -516.06742 0 Loop time of 0.632388 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.067119126 -516.067421285 -516.067421285 Force two-norm initial, final = 0.60154 2.33162e-07 Force max component initial, final = 0.415264 1.99928e-07 Final line search alpha, max atom move = 1 1.99928e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54694 | 0.54694 | 0.54694 | 0.0 | 86.49 Neigh | 0.014957 | 0.014957 | 0.014957 | 0.0 | 2.37 Comm | 0.01753 | 0.01753 | 0.01753 | 0.0 | 2.77 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.08 Other | | 0.05233 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897001 -516.05431 -516.05431 53.588262 -520.54489 544.17473 137.13494 -516.05431 0 897100 -516.05451 -516.05451 0.030179472 -0.13689042 -0.099352035 0.32678087 -516.05451 0 897200 -516.05451 -516.05451 1.0089171 1.1129596 1.0048951 0.90889657 -516.05451 0 897300 -516.05451 -516.05451 0.29791256 0.32226285 0.30891926 0.26255556 -516.05451 0 897400 -516.05451 -516.05451 0.13571587 -0.25248993 0.32180175 0.33783579 -516.05451 0 897500 -516.05451 -516.05451 0.16771205 0.61849559 0.056884523 -0.17224396 -516.05451 0 897558 -516.05451 -516.05451 0.11291536 0.18119191 0.11985939 0.037694779 -516.05451 0 Loop time of 0.659043 on 1 procs for 557 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.054310209 -516.054507904 -516.054507904 Force two-norm initial, final = 0.605783 0.00017674 Force max component initial, final = 0.429629 0.000143095 Final line search alpha, max atom move = 1 0.000143095 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57808 | 0.57808 | 0.57808 | 0.0 | 87.72 Neigh | 0.0076237 | 0.0076237 | 0.0076237 | 0.0 | 1.16 Comm | 0.01781 | 0.01781 | 0.01781 | 0.0 | 2.70 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.09 Other | | 0.05482 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897558 -516.01514 -516.01514 170.71461 -460.43109 559.90651 412.66842 -516.01514 0 897600 -516.01575 -516.01575 26.35628 11.833241 41.501862 25.733737 -516.01575 0 897700 -516.01577 -516.01577 0.25147031 0.24971225 0.13210522 0.37259347 -516.01577 0 897800 -516.01577 -516.01577 -0.047042267 -0.135674 -0.02630709 0.020854292 -516.01577 0 897900 -516.01577 -516.01577 -0.086010301 0.12681401 -0.099507513 -0.2853374 -516.01577 0 898000 -516.01577 -516.01577 -0.014285669 -0.016448812 -0.013782645 -0.012625549 -516.01577 0 898100 -516.01577 -516.01577 -3.7938928e-06 0.00011203918 5.041482e-06 -0.00012846234 -516.01577 0 898200 -516.01577 -516.01577 1.8373365e-06 8.7299537e-07 3.7565944e-06 8.8241966e-07 -516.01577 0 898300 -516.01577 -516.01577 2.9795508e-09 -1.4706659e-08 1.908059e-08 4.5647219e-09 -516.01577 0 898400 -516.01577 -516.01577 -6.1806576e-09 -1.4631154e-08 -8.7223415e-09 4.8115229e-09 -516.01577 0 898404 -516.01577 -516.01577 -5.8366074e-09 -3.632238e-09 -9.5186418e-09 -4.3589425e-09 -516.01577 0 Loop time of 1.00098 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.015141603 -516.015774111 -516.015774111 Force two-norm initial, final = 0.66688 8.88216e-12 Force max component initial, final = 0.442062 7.51427e-12 Final line search alpha, max atom move = 1 7.51427e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85944 | 0.85944 | 0.85944 | 0.0 | 85.86 Neigh | 0.030966 | 0.030966 | 0.030966 | 0.0 | 3.09 Comm | 0.028582 | 0.028582 | 0.028582 | 0.0 | 2.86 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.08 Other | | 0.08101 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 58 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898404 -515.95957 -515.95957 260.94106 -364.80971 545.25675 602.37614 -515.95957 0 898500 -515.96069 -515.96069 2.225049 2.3906722 1.867876 2.4165988 -515.96069 0 898600 -515.96069 -515.96069 -0.18008236 -0.16865481 -0.28990305 -0.081689228 -515.96069 0 898700 -515.96069 -515.96069 -1.5321873 -1.439476 -2.6397834 -0.51730258 -515.96069 0 898800 -515.96069 -515.96069 -0.045380662 -0.1069371 0.12863064 -0.15783553 -515.96069 0 898900 -515.96069 -515.96069 0.0018908319 0.0045547501 0.0013733845 -0.00025563912 -515.96069 0 898955 -515.96069 -515.96069 0.0016849096 0.0013355111 0.0034677875 0.00025143008 -515.96069 0 Loop time of 0.674419 on 1 procs for 551 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.959566836 -515.960693664 -515.960693664 Force two-norm initial, final = 0.718222 2.94493e-06 Force max component initial, final = 0.475638 2.73809e-06 Final line search alpha, max atom move = 1 2.73809e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5749 | 0.5749 | 0.5749 | 0.0 | 85.24 Neigh | 0.024387 | 0.024387 | 0.024387 | 0.0 | 3.62 Comm | 0.018972 | 0.018972 | 0.018972 | 0.0 | 2.81 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.08 Other | | 0.05549 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898955 -515.89827 -515.89827 164.83271 -515.11935 380.63906 628.97843 -515.89827 0 899000 -515.8994 -515.8994 -2.4597248 -8.8106793 2.5660497 -1.1345448 -515.8994 0 899100 -515.89945 -515.89945 0.27397564 0.39177873 0.039897218 0.39025097 -515.89945 0 899200 -515.89945 -515.89945 0.40585114 0.17095745 0.34780971 0.69878628 -515.89945 0 899300 -515.89945 -515.89945 0.14059292 0.069101081 -0.09033364 0.44301132 -515.89945 0 899400 -515.89945 -515.89945 0.49851934 0.74735692 -0.41190788 1.160109 -515.89945 0 899500 -515.89945 -515.89945 0.0094429666 0.056967768 -0.0064360285 -0.022202839 -515.89945 0 899600 -515.89945 -515.89945 0.0013193413 0.0042654283 -0.00032397012 1.6565869e-05 -515.89945 0 899700 -515.89945 -515.89945 8.6839127e-08 1.9532235e-06 -1.9558628e-06 2.6315671e-07 -515.89945 0 899800 -515.89945 -515.89945 -1.3536739e-08 -7.8363614e-09 1.6669127e-08 -4.9442981e-08 -515.89945 0 899841 -515.89945 -515.89945 -7.2464947e-09 1.4554655e-09 -1.5412473e-08 -7.7824769e-09 -515.89945 0 Loop time of 1.09126 on 1 procs for 886 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.898274844 -515.89944987 -515.89944987 Force two-norm initial, final = 0.724258 1.44065e-11 Force max component initial, final = 0.496715 1.21712e-11 Final line search alpha, max atom move = 1 1.21712e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93559 | 0.93559 | 0.93559 | 0.0 | 85.73 Neigh | 0.032423 | 0.032423 | 0.032423 | 0.0 | 2.97 Comm | 0.030965 | 0.030965 | 0.030965 | 0.0 | 2.84 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.10 Other | | 0.09102 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899841 -515.83851 -515.83851 57.207196 -598.32672 243.37593 526.57238 -515.83851 0 899900 -515.83943 -515.83943 1.6220459 -6.5841111 9.4796303 1.9706186 -515.83943 0 900000 -515.83945 -515.83945 2.1762974 3.0634953 2.7503404 0.71505631 -515.83945 0 900100 -515.83945 -515.83945 0.10832074 -0.03060928 0.28877323 0.066798268 -515.83945 0 900200 -515.83945 -515.83945 2.1238411 0.98308105 3.1827761 2.205666 -515.83945 0 900300 -515.83945 -515.83945 -0.00091895314 -0.0006076411 -0.0012577045 -0.00089151385 -515.83945 0 900400 -515.83945 -515.83945 -6.2052687e-06 -6.8735209e-05 -3.1195829e-05 8.1315232e-05 -515.83945 0 900500 -515.83945 -515.83945 -1.529134e-08 -4.2592459e-08 -1.2526351e-07 1.2198194e-07 -515.83945 0 900590 -515.83945 -515.83945 -1.9884377e-08 -2.7396969e-08 -1.294854e-08 -1.9307623e-08 -515.83945 0 Loop time of 0.895822 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.838505877 -515.839451574 -515.839451574 Force two-norm initial, final = 0.671029 2.90008e-11 Force max component initial, final = 0.472555 2.16444e-11 Final line search alpha, max atom move = 1 2.16444e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77664 | 0.77664 | 0.77664 | 0.0 | 86.70 Neigh | 0.019379 | 0.019379 | 0.019379 | 0.0 | 2.16 Comm | 0.024987 | 0.024987 | 0.024987 | 0.0 | 2.79 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.08 Other | | 0.07392 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900590 -515.78601 -515.78601 4.1476297 -472.7072 108.61447 376.53561 -515.78601 0 900600 -515.78646 -515.78646 17.669075 8.4634197 11.532656 33.01115 -515.78646 0 900700 -515.78654 -515.78654 2.4918824 6.8339796 -1.3497538 1.9914214 -515.78654 0 900800 -515.78654 -515.78654 0.022506687 0.066029295 -0.024086166 0.025576931 -515.78654 0 900900 -515.78654 -515.78654 0.0067962563 0.011150372 0.0016853154 0.0075530813 -515.78654 0 901000 -515.78654 -515.78654 1.3479795e-05 0.00015353148 -0.0001473231 3.4231011e-05 -515.78654 0 901100 -515.78654 -515.78654 4.8732581e-08 3.9269924e-08 1.7220393e-07 -6.5276113e-08 -515.78654 0 901200 -515.78654 -515.78654 3.8343698e-09 -1.6529533e-09 9.0965516e-09 4.059511e-09 -515.78654 0 901217 -515.78654 -515.78654 5.2307349e-10 3.8046227e-09 -2.5753126e-09 3.3991032e-10 -515.78654 0 Loop time of 0.76601 on 1 procs for 627 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.786011395 -515.786535598 -515.786535598 Force two-norm initial, final = 0.495828 4.058e-12 Force max component initial, final = 0.373362 3.00561e-12 Final line search alpha, max atom move = 1 3.00561e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66092 | 0.66092 | 0.66092 | 0.0 | 86.28 Neigh | 0.019429 | 0.019429 | 0.019429 | 0.0 | 2.54 Comm | 0.021254 | 0.021254 | 0.021254 | 0.0 | 2.77 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.09 Other | | 0.06359 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901217 -515.74487 -515.74487 14.66221 -295.38371 48.378439 290.9919 -515.74487 0 901300 -515.74513 -515.74513 -15.250598 -16.256108 -5.6610502 -23.834637 -515.74513 0 901400 -515.74513 -515.74513 0.24942777 0.23116214 0.11872114 0.39840004 -515.74513 0 901500 -515.74513 -515.74513 0.033620656 0.030754998 0.028223813 0.041883158 -515.74513 0 901584 -515.74513 -515.74513 -0.0025668142 0.0033832712 0.0023370874 -0.013420801 -515.74513 0 Loop time of 0.441747 on 1 procs for 367 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.744865587 -515.74513094 -515.74513094 Force two-norm initial, final = 0.337404 1.11112e-05 Force max component initial, final = 0.233309 1.05994e-05 Final line search alpha, max atom move = 1 1.05994e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37871 | 0.37871 | 0.37871 | 0.0 | 85.73 Neigh | 0.013895 | 0.013895 | 0.013895 | 0.0 | 3.15 Comm | 0.012443 | 0.012443 | 0.012443 | 0.0 | 2.82 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.10 Other | | 0.0362 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901584 -515.71727 -515.71727 39.970221 -107.89411 -2.399373 230.20415 -515.71727 0 901600 -515.71734 -515.71734 -8.1520363 -24.16717 30.462848 -30.751788 -515.71734 0 901700 -515.71736 -515.71736 0.074150753 -0.012031514 0.14121451 0.093269264 -515.71736 0 901800 -515.71736 -515.71736 -0.020486001 -0.015048339 -0.10562117 0.059211504 -515.71736 0 901900 -515.71736 -515.71736 0.083194948 0.23388848 0.12876542 -0.11306906 -515.71736 0 902000 -515.71736 -515.71736 0.0024947999 -0.0021061919 0.006712059 0.0028785324 -515.71736 0 902100 -515.71736 -515.71736 3.3584762e-07 1.9164767e-06 -6.5829562e-07 -2.5063821e-07 -515.71736 0 902200 -515.71736 -515.71736 6.4590366e-10 6.8206882e-09 -1.3362085e-08 8.4791082e-09 -515.71736 0 902300 -515.71736 -515.71736 -1.028322e-08 -1.2501882e-08 -8.5101467e-09 -9.8376307e-09 -515.71736 0 902335 -515.71736 -515.71736 -2.2825325e-08 -3.364728e-08 -1.7519096e-08 -1.7309601e-08 -515.71736 0 Loop time of 0.865989 on 1 procs for 751 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.717268034 -515.717358969 -515.717358969 Force two-norm initial, final = 0.204055 3.30167e-11 Force max component initial, final = 0.18183 2.65785e-11 Final line search alpha, max atom move = 1 2.65785e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75791 | 0.75791 | 0.75791 | 0.0 | 87.52 Neigh | 0.011562 | 0.011562 | 0.011562 | 0.0 | 1.34 Comm | 0.023782 | 0.023782 | 0.023782 | 0.0 | 2.75 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.10 Other | | 0.07175 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902335 -515.70381 -515.70381 60.82443 99.16182 -46.670209 129.98168 -515.70381 0 902400 -515.70383 -515.70383 -0.77758518 -2.6208129 -1.7659564 2.0540137 -515.70383 0 902500 -515.70383 -515.70383 1.6362028 1.5889978 1.7349605 1.58465 -515.70383 0 902600 -515.70383 -515.70383 -0.62984419 -0.62782913 -0.51917597 -0.74252747 -515.70383 0 902700 -515.70383 -515.70383 0.012377129 0.042257033 0.07019441 -0.075320056 -515.70383 0 902763 -515.70383 -515.70383 -0.028671475 -0.03791109 -0.044110103 -0.0039932327 -515.70383 0 Loop time of 0.479322 on 1 procs for 428 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.703812474 -515.703831334 -515.703831334 Force two-norm initial, final = 0.134867 4.6127e-05 Force max component initial, final = 0.102671 3.48447e-05 Final line search alpha, max atom move = 1 3.48447e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41847 | 0.41847 | 0.41847 | 0.0 | 87.30 Neigh | 0.0080388 | 0.0080388 | 0.0080388 | 0.0 | 1.68 Comm | 0.013289 | 0.013289 | 0.013289 | 0.0 | 2.77 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.09 Other | | 0.03903 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902763 -515.70458 -515.70458 20.916544 187.65469 -88.71929 -36.185771 -515.70458 0 902800 -515.70471 -515.70471 -11.61422 -13.915564 -18.919356 -2.0077399 -515.70471 0 902900 -515.70474 -515.70474 -0.10243957 0.066515662 -0.090830636 -0.28300374 -515.70474 0 903000 -515.70474 -515.70474 -0.32894867 -0.94942429 -0.099761379 0.062339673 -515.70474 0 903100 -515.70474 -515.70474 1.1788046 0.50148953 2.889432 0.14549223 -515.70474 0 903200 -515.70474 -515.70474 0.17581857 0.31725473 0.032894683 0.17730631 -515.70474 0 903300 -515.70474 -515.70474 0.10934248 0.14316641 0.064696475 0.12016456 -515.70474 0 903400 -515.70474 -515.70474 0.0030964582 0.024450093 -0.021115168 0.0059544492 -515.70474 0 903500 -515.70474 -515.70474 0.0017588539 -0.0011784758 0.0067800054 -0.00032496779 -515.70474 0 903584 -515.70474 -515.70474 0.00019686204 0.0016119143 0.00024021067 -0.0012615388 -515.70474 0 Loop time of 0.970654 on 1 procs for 821 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704576621 -515.704736923 -515.704736923 Force two-norm initial, final = 0.173715 1.63438e-06 Force max component initial, final = 0.148231 1.27317e-06 Final line search alpha, max atom move = 1 1.27317e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84811 | 0.84811 | 0.84811 | 0.0 | 87.38 Neigh | 0.014461 | 0.014461 | 0.014461 | 0.0 | 1.49 Comm | 0.026603 | 0.026603 | 0.026603 | 0.0 | 2.74 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.08 Other | | 0.0805 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903584 -515.72015 -515.72015 -79.837628 256.90758 -134.79062 -361.62985 -515.72015 0 903600 -515.72056 -515.72056 -80.069773 -74.200949 21.231499 -187.23987 -515.72056 0 903700 -515.72066 -515.72066 1.6425281 1.917972 1.5063542 1.503258 -515.72066 0 903800 -515.72066 -515.72066 1.9953234 0.080313361 2.1074548 3.7982019 -515.72066 0 903900 -515.72067 -515.72067 1.5202686 2.7939524 2.1923304 -0.42547701 -515.72067 0 904000 -515.72067 -515.72067 0.29843521 0.5746959 1.3960609 -1.0754512 -515.72067 0 904100 -515.72067 -515.72067 -1.6714291 -1.7052505 -1.6373637 -1.6716731 -515.72067 0 904200 -515.72067 -515.72067 0.00035762752 -5.6719437e-05 -0.00082200116 0.0019516032 -515.72067 0 904203 -515.72067 -515.72067 0.02485712 0.0070002645 0.030849149 0.036721947 -515.72067 0 Loop time of 0.745894 on 1 procs for 619 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.720154034 -515.720668385 -515.720668385 Force two-norm initial, final = 0.377035 3.8576e-05 Force max component initial, final = 0.285651 2.90089e-05 Final line search alpha, max atom move = 1 2.90089e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63534 | 0.63534 | 0.63534 | 0.0 | 85.18 Neigh | 0.027956 | 0.027956 | 0.027956 | 0.0 | 3.75 Comm | 0.021005 | 0.021005 | 0.021005 | 0.0 | 2.82 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.09 Other | | 0.06082 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904203 -515.7497 -515.7497 -107.65166 443.85653 -177.48754 -589.32397 -515.7497 0 904300 -515.7507 -515.7507 -3.4642129 4.9299747 14.428133 -29.750747 -515.7507 0 904400 -515.75072 -515.75072 0.58456773 0.027878704 -1.7548293 3.4806538 -515.75072 0 904500 -515.75072 -515.75072 -0.93513595 -2.2023254 0.43178927 -1.0348717 -515.75072 0 904600 -515.75072 -515.75072 -1.2973815 -1.5094499 -0.500677 -1.8820176 -515.75072 0 904700 -515.75072 -515.75072 0.074819826 -0.058198838 0.091217023 0.19144129 -515.75072 0 904800 -515.75072 -515.75072 -0.021005457 -0.090845188 -0.086977389 0.11480621 -515.75072 0 904900 -515.75072 -515.75072 -0.0010105828 -0.0031763841 -0.0098345864 0.0099792221 -515.75072 0 905000 -515.75072 -515.75072 0.00017402313 -0.00035298708 0.00092439977 -4.9343298e-05 -515.75072 0 Loop time of 0.989783 on 1 procs for 797 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.749700841 -515.750717369 -515.750717369 Force two-norm initial, final = 0.610981 7.913e-07 Force max component initial, final = 0.465465 7.30042e-07 Final line search alpha, max atom move = 1 7.30042e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84403 | 0.84403 | 0.84403 | 0.0 | 85.27 Neigh | 0.035412 | 0.035412 | 0.035412 | 0.0 | 3.58 Comm | 0.02792 | 0.02792 | 0.02792 | 0.0 | 2.82 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.05 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.09 Other | | 0.08106 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905000 -515.78949 -515.78949 -35.549257 642.14129 -206.84959 -541.93947 -515.78949 0 905100 -515.79058 -515.79058 1.9133015 -0.93198625 10.863939 -4.1920477 -515.79058 0 905200 -515.79059 -515.79059 0.35572424 -0.26028726 -0.40347397 1.730934 -515.79059 0 905300 -515.79059 -515.79059 -1.3659405 -1.5906527 -1.2881774 -1.2189915 -515.79059 0 905400 -515.79059 -515.79059 0.27879656 0.41951386 -0.21124098 0.62811681 -515.79059 0 905500 -515.79059 -515.79059 0.08959112 0.10171991 -0.038975167 0.20602862 -515.79059 0 905600 -515.79059 -515.79059 0.17125518 0.091800085 0.047933307 0.37403214 -515.79059 0 905700 -515.79059 -515.79059 0.050454111 0.095985404 -0.062090406 0.11746734 -515.79059 0 905800 -515.79059 -515.79059 -0.0029967473 -0.0029664891 -0.0027337694 -0.0032899835 -515.79059 0 905900 -515.79059 -515.79059 -5.046674e-05 -6.4959223e-06 -8.4156653e-05 -6.0747645e-05 -515.79059 0 906000 -515.79059 -515.79059 2.0888259e-06 4.8415319e-05 -1.5032537e-05 -2.7116304e-05 -515.79059 0 906100 -515.79059 -515.79059 -1.3311123e-07 -2.8488581e-06 8.4831082e-07 1.6012136e-06 -515.79059 0 906200 -515.79059 -515.79059 1.5439689e-09 3.5707755e-09 6.7592439e-09 -5.6981127e-09 -515.79059 0 906291 -515.79059 -515.79059 -5.3037304e-10 -2.3645711e-09 -8.0755658e-09 8.8490178e-09 -515.79059 0 Loop time of 1.48145 on 1 procs for 1291 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.789494503 -515.790586377 -515.790586377 Force two-norm initial, final = 0.695515 1.02607e-11 Force max component initial, final = 0.507115 6.98965e-12 Final line search alpha, max atom move = 1 6.98965e-12 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2878 | 1.2878 | 1.2878 | 0.0 | 86.93 Neigh | 0.031291 | 0.031291 | 0.031291 | 0.0 | 2.11 Comm | 0.040778 | 0.040778 | 0.040778 | 0.0 | 2.75 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.08 Other | | 0.1201 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906291 -515.83372 -515.83372 -86.481603 527.35861 -311.8145 -474.98893 -515.83372 0 906300 -515.83448 -515.83448 -334.59004 -275.82498 -451.77483 -276.17031 -515.83448 0 906400 -515.83474 -515.83474 1.2488199 7.402775 -6.4959163 2.8396011 -515.83474 0 906500 -515.83474 -515.83474 -1.9689364 -1.8243948 -2.127363 -1.9550515 -515.83474 0 906600 -515.83474 -515.83474 0.24835006 0.1841068 0.65437367 -0.093430287 -515.83474 0 906700 -515.83474 -515.83474 0.00044653946 0.0076278898 0.0049369057 -0.011225177 -515.83474 0 906800 -515.83474 -515.83474 -5.9228699e-05 -8.8672575e-05 -0.00012394501 3.4931489e-05 -515.83474 0 906836 -515.83474 -515.83474 -7.4044516e-06 -1.7038605e-05 1.9798894e-05 -2.4973644e-05 -515.83474 0 Loop time of 0.61253 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.833718487 -515.834744828 -515.834744828 Force two-norm initial, final = 0.62667 2.91934e-08 Force max component initial, final = 0.416431 1.97232e-08 Final line search alpha, max atom move = 1 1.97232e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52421 | 0.52421 | 0.52421 | 0.0 | 85.58 Neigh | 0.022064 | 0.022064 | 0.022064 | 0.0 | 3.60 Comm | 0.017563 | 0.017563 | 0.017563 | 0.0 | 2.87 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.09 Other | | 0.04805 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906836 -515.87314 -515.87314 -36.54904 593.51958 -402.04828 -301.11842 -515.87314 0 906900 -515.8738 -515.8738 -4.6937505 -4.6708072 -7.1458064 -2.2646379 -515.8738 0 907000 -515.87381 -515.87381 1.9222046 1.4814504 2.3093538 1.9758094 -515.87381 0 907100 -515.87381 -515.87381 0.014469218 0.046299954 -0.19660051 0.19370821 -515.87381 0 907200 -515.87381 -515.87381 0.14265255 0.089744405 0.14291964 0.1952936 -515.87381 0 907300 -515.87381 -515.87381 -0.00043775047 -0.00070433297 7.7077951e-05 -0.00068599638 -515.87381 0 907400 -515.87381 -515.87381 0.00052745596 -6.5942146e-05 0.0006763192 0.00097199081 -515.87381 0 907500 -515.87381 -515.87381 -0.00024969771 -0.00034239106 -0.00016434981 -0.00024235227 -515.87381 0 907600 -515.87381 -515.87381 5.4253146e-08 1.0696303e-08 7.4334438e-08 7.7728697e-08 -515.87381 0 907700 -515.87381 -515.87381 1.2420826e-07 1.1304315e-07 1.4310168e-07 1.1647996e-07 -515.87381 0 907758 -515.87381 -515.87381 -3.9397313e-09 -4.6368539e-09 -4.7317718e-09 -2.4505682e-09 -515.87381 0 Loop time of 1.12087 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.873140779 -515.873812849 -515.873812849 Force two-norm initial, final = 0.62388 5.98937e-12 Force max component initial, final = 0.468626 3.73654e-12 Final line search alpha, max atom move = 1 3.73654e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97135 | 0.97135 | 0.97135 | 0.0 | 86.66 Neigh | 0.023943 | 0.023943 | 0.023943 | 0.0 | 2.14 Comm | 0.031058 | 0.031058 | 0.031058 | 0.0 | 2.77 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.09 Other | | 0.09334 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907758 -515.8971 -515.8971 14.041577 619.42183 -437.66589 -139.63121 -515.8971 0 907800 -515.89736 -515.89736 12.785685 -1.1326418 32.617883 6.8718138 -515.89736 0 907900 -515.89737 -515.89737 0.58327036 1.2962151 -1.0846384 1.5382344 -515.89737 0 908000 -515.89737 -515.89737 0.02371076 0.73651878 -0.51943963 -0.14594686 -515.89737 0 908100 -515.89737 -515.89737 -0.0024041355 0.0042198233 -0.012862922 0.0014306918 -515.89737 0 908200 -515.89737 -515.89737 8.8095557e-08 -1.2393645e-06 5.5525685e-08 1.4481255e-06 -515.89737 0 908293 -515.89737 -515.89737 2.8013048e-09 1.0980222e-08 -8.8655347e-09 6.2892273e-09 -515.89737 0 Loop time of 0.62705 on 1 procs for 535 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.89709922 -515.897371482 -515.897371482 Force two-norm initial, final = 0.612094 1.27724e-11 Force max component initial, final = 0.489049 8.66652e-12 Final line search alpha, max atom move = 1 8.66652e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53752 | 0.53752 | 0.53752 | 0.0 | 85.72 Neigh | 0.020897 | 0.020897 | 0.020897 | 0.0 | 3.33 Comm | 0.01753 | 0.01753 | 0.01753 | 0.0 | 2.80 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.08 Other | | 0.05047 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908293 -515.89441 -515.89441 -5.709228 461.82689 -492.48988 13.535307 -515.89441 0 908300 -515.89452 -515.89452 2.7682839 0.78944777 -2.9746644 10.490068 -515.89452 0 908400 -515.89452 -515.89452 -0.088554205 0.41470366 0.46082072 -1.141187 -515.89452 0 908500 -515.89452 -515.89452 -0.0035988937 -0.21434318 0.038283121 0.16526338 -515.89452 0 908600 -515.89452 -515.89452 0.044400941 0.036225048 0.05715076 0.039827017 -515.89452 0 908700 -515.89452 -515.89452 -0.00096830839 0.0093612323 0.01859099 -0.030857147 -515.89452 0 908800 -515.89452 -515.89452 -1.0545815e-07 -5.9070571e-08 -4.6911625e-08 -2.1039224e-07 -515.89452 0 908900 -515.89452 -515.89452 -8.4170075e-09 -3.1946896e-09 -1.6858377e-08 -5.1979556e-09 -515.89452 0 908935 -515.89452 -515.89452 4.4979752e-09 3.7142052e-09 5.2815584e-09 4.498162e-09 -515.89452 0 Loop time of 0.731949 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.894414177 -515.894516379 -515.894516379 Force two-norm initial, final = 0.53353 1.17367e-11 Force max component initial, final = 0.388831 4.17091e-12 Final line search alpha, max atom move = 1 4.17091e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6504 | 0.6504 | 0.6504 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 2.66 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.09 Other | | 0.06125 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908935 -515.8582 -515.8582 3.4841616 273.86608 -516.73924 253.32565 -515.8582 0 909000 -515.85871 -515.85871 -4.040422 -8.109192 1.2801644 -5.2922383 -515.85871 0 909100 -515.85872 -515.85872 -0.25902324 -1.3642747 -0.90558346 1.4927885 -515.85872 0 909200 -515.85872 -515.85872 0.011374089 -0.0048488738 -0.0055913993 0.04456254 -515.85872 0 909300 -515.85872 -515.85872 0.00017948741 0.00020435105 0.00023979492 9.4316254e-05 -515.85872 0 909400 -515.85872 -515.85872 2.4442918e-06 1.1950476e-05 7.6960016e-06 -1.2313602e-05 -515.85872 0 909466 -515.85872 -515.85872 -1.247524e-07 1.8295292e-08 -7.0375364e-08 -3.2217713e-07 -515.85872 0 Loop time of 0.610435 on 1 procs for 531 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.858195996 -515.858718201 -515.858718201 Force two-norm initial, final = 0.513495 2.63053e-10 Force max component initial, final = 0.407976 2.5434e-10 Final line search alpha, max atom move = 1 2.5434e-10 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53134 | 0.53134 | 0.53134 | 0.0 | 87.04 Neigh | 0.012851 | 0.012851 | 0.012851 | 0.0 | 2.11 Comm | 0.016668 | 0.016668 | 0.016668 | 0.0 | 2.73 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.09 Other | | 0.0489 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909466 -515.78759 -515.78759 138.24836 195.3354 -464.308 683.71768 -515.78759 0 909500 -515.78958 -515.78958 -34.301365 18.362976 -39.694643 -81.572429 -515.78958 0 909600 -515.78981 -515.78981 -4.3873383 -9.6641363 -3.127242 -0.37063672 -515.78981 0 909700 -515.78982 -515.78982 1.6398594 2.8090181 1.1931065 0.91745348 -515.78982 0 909800 -515.78982 -515.78982 0.59827531 0.82704749 0.73892469 0.22885375 -515.78982 0 909900 -515.78982 -515.78982 -0.040999302 -0.017353856 -0.1606114 0.054967354 -515.78982 0 909907 -515.78982 -515.78982 0.004810457 -0.012965335 0.013650505 0.013746201 -515.78982 0 Loop time of 0.541168 on 1 procs for 441 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.787590246 -515.789816806 -515.789816806 Force two-norm initial, final = 0.702948 3.58223e-05 Force max component initial, final = 0.539828 1.08514e-05 Final line search alpha, max atom move = 1 1.08514e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44214 | 0.44214 | 0.44214 | 0.0 | 81.70 Neigh | 0.041398 | 0.041398 | 0.041398 | 0.0 | 7.65 Comm | 0.016082 | 0.016082 | 0.016082 | 0.0 | 2.97 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.08 Other | | 0.041 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909907 -515.68883 -515.68883 230.15939 -55.888649 -415.25519 1161.622 -515.68883 0 910000 -515.69375 -515.69375 -2.1850623 -0.15042648 5.7597854 -12.164546 -515.69375 0 910100 -515.69378 -515.69378 -0.28136208 -2.657396 1.707335 0.10597474 -515.69378 0 910200 -515.69378 -515.69378 0.048084534 0.34481974 -0.50363079 0.30306465 -515.69378 0 910300 -515.69378 -515.69378 -0.12267869 -0.089572593 -0.52929778 0.2508343 -515.69378 0 910400 -515.69378 -515.69378 0.062305301 0.057003674 0.049562263 0.080349966 -515.69378 0 910500 -515.69378 -515.69378 0.00066943768 0.00057778725 0.00093039051 0.00050013527 -515.69378 0 910600 -515.69378 -515.69378 7.2201933e-08 -6.3430083e-07 1.0290481e-06 -1.7814147e-07 -515.69378 0 910674 -515.69378 -515.69378 8.820625e-07 4.6709721e-07 1.3250013e-06 8.54089e-07 -515.69378 0 Loop time of 0.909058 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688832924 -515.693778189 -515.693778189 Force two-norm initial, final = 1.02378 1.30053e-09 Force max component initial, final = 0.917304 1.04676e-09 Final line search alpha, max atom move = 1 1.04676e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76689 | 0.76689 | 0.76689 | 0.0 | 84.36 Neigh | 0.043199 | 0.043199 | 0.043199 | 0.0 | 4.75 Comm | 0.026074 | 0.026074 | 0.026074 | 0.0 | 2.87 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.09 Other | | 0.07197 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910674 -515.57255 -515.57255 328.79271 -86.333747 -298.05644 1370.7683 -515.57255 0 910700 -515.57958 -515.57958 -16.991526 -6.1389673 -14.9947 -29.840912 -515.57958 0 910800 -515.5802 -515.5802 5.7534248 17.941407 2.7486251 -3.4297576 -515.5802 0 910900 -515.58021 -515.58021 -1.0738807 0.6875774 -1.6137976 -2.2954219 -515.58021 0 911000 -515.58021 -515.58021 -0.56324349 1.2454178 -1.3966122 -1.5385361 -515.58021 0 911100 -515.58021 -515.58021 -0.31721204 -0.18745599 -0.32808477 -0.43609537 -515.58021 0 911200 -515.58021 -515.58021 0.00091654124 0.0038601428 -0.03312368 0.032013161 -515.58021 0 911300 -515.58021 -515.58021 0.00028088104 0.0013991005 0.00016500837 -0.00072146578 -515.58021 0 911400 -515.58021 -515.58021 2.556365e-07 1.4187257e-06 -1.06752e-06 4.1570381e-07 -515.58021 0 911419 -515.58021 -515.58021 6.0009571e-08 -3.3972293e-07 2.8880255e-07 2.3094909e-07 -515.58021 0 Loop time of 0.886626 on 1 procs for 745 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.57254832 -515.580214255 -515.580214255 Force two-norm initial, final = 1.17815 3.06404e-09 Force max component initial, final = 1.08273 6.85741e-10 Final line search alpha, max atom move = 1 6.85741e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.751 | 0.751 | 0.751 | 0.0 | 84.70 Neigh | 0.038711 | 0.038711 | 0.038711 | 0.0 | 4.37 Comm | 0.025906 | 0.025906 | 0.025906 | 0.0 | 2.92 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.08 Other | | 0.07013 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911419 -515.44931 -515.44931 467.49845 -41.435986 -170.50714 1614.4385 -515.44931 0 911500 -515.45929 -515.45929 -66.386751 -170.43553 -20.114678 -8.6100465 -515.45929 0 911600 -515.45931 -515.45931 13.28686 4.0619879 34.246446 1.5521468 -515.45931 0 911700 -515.45932 -515.45932 -2.0624121 -0.53262969 -3.5531083 -2.1014983 -515.45932 0 911800 -515.45932 -515.45932 -0.29402499 -0.042858241 -0.32565933 -0.5135574 -515.45932 0 911900 -515.45932 -515.45932 -0.0060612545 -0.0098515318 -0.0038143162 -0.0045179154 -515.45932 0 911941 -515.45932 -515.45932 3.0238267e-05 2.064969e-05 -0.00012600794 0.00019607305 -515.45932 0 Loop time of 0.648647 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.449307937 -515.459315261 -515.459315261 Force two-norm initial, final = 1.36116 4.21939e-07 Force max component initial, final = 1.27565 1.54901e-07 Final line search alpha, max atom move = 1 1.54901e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53607 | 0.53607 | 0.53607 | 0.0 | 82.64 Neigh | 0.040951 | 0.040951 | 0.040951 | 0.0 | 6.31 Comm | 0.019199 | 0.019199 | 0.019199 | 0.0 | 2.96 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.08 Other | | 0.05183 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911941 -515.32885 -515.32885 477.9002 -138.5064 -162.22664 1734.4336 -515.32885 0 912000 -515.33954 -515.33954 -124.46074 -93.71528 -253.7944 -25.872556 -515.33954 0 912100 -515.33985 -515.33985 -0.19759536 -10.169171 4.4356623 5.1407222 -515.33985 0 912200 -515.33985 -515.33985 -0.85637925 -0.42973826 1.1328049 -3.2722044 -515.33985 0 912300 -515.33985 -515.33985 -0.11127859 -0.1468737 -0.036676279 -0.15028578 -515.33985 0 912400 -515.33985 -515.33985 -0.0032105327 -0.0081993327 0.0042586792 -0.0056909446 -515.33985 0 912438 -515.33985 -515.33985 -0.00014543499 -4.4677594e-05 -0.00034539293 -4.6234455e-05 -515.33985 0 Loop time of 0.631384 on 1 procs for 497 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.32884624 -515.33985136 -515.33985136 Force two-norm initial, final = 1.46018 5.48838e-07 Force max component initial, final = 1.37109 2.73178e-07 Final line search alpha, max atom move = 1 2.73178e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50728 | 0.50728 | 0.50728 | 0.0 | 80.34 Neigh | 0.055621 | 0.055621 | 0.055621 | 0.0 | 8.81 Comm | 0.019174 | 0.019174 | 0.019174 | 0.0 | 3.04 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.09 Other | | 0.04866 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 105 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912438 -515.21646 -515.21646 456.15475 -200.17849 -153.54389 1722.1866 -515.21646 0 912500 -515.22673 -515.22673 -7.0606414 -75.223407 8.077948 45.963535 -515.22673 0 912600 -515.227 -515.227 0.20107444 11.134616 -12.054986 1.5235938 -515.227 0 912700 -515.227 -515.227 0.13431724 -0.52303013 0.65109937 0.27488247 -515.227 0 912800 -515.227 -515.227 0.12988959 0.1052144 0.073699087 0.21075528 -515.227 0 912900 -515.227 -515.227 0.026732984 -0.0021022312 0.034491406 0.047809777 -515.227 0 912931 -515.227 -515.227 -0.021386869 -0.024360578 -0.020199385 -0.019600644 -515.227 0 Loop time of 0.623649 on 1 procs for 493 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.216459925 -515.227001367 -515.227001367 Force two-norm initial, final = 1.45269 5.34867e-05 Force max component initial, final = 1.36208 1.92792e-05 Final line search alpha, max atom move = 1 1.92792e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50665 | 0.50665 | 0.50665 | 0.0 | 81.24 Neigh | 0.048668 | 0.048668 | 0.048668 | 0.0 | 7.80 Comm | 0.01884 | 0.01884 | 0.01884 | 0.0 | 3.02 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.10 Other | | 0.04877 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912931 -515.11662 -515.11662 539.1711 -59.297957 -60.449774 1737.261 -515.11662 0 913000 -515.12581 -515.12581 -12.523294 -1.6566459 7.5483405 -43.461577 -515.12581 0 913100 -515.12594 -515.12594 -0.32380987 1.1789192 -4.1892211 2.0388723 -515.12594 0 913200 -515.12594 -515.12594 1.9229016 -0.39389554 1.6961445 4.4664558 -515.12594 0 913300 -515.12594 -515.12594 0.97789002 1.7361013 -0.21721355 1.4147823 -515.12594 0 913400 -515.12594 -515.12594 0.90804788 2.3114922 0.37651545 0.036135989 -515.12594 0 913500 -515.12594 -515.12594 0.16797026 0.20563391 0.20165623 0.096620636 -515.12594 0 913600 -515.12595 -515.12595 0.36823284 0.72719802 -0.27655645 0.65405694 -515.12595 0 913700 -515.12595 -515.12595 -0.0010127348 0.0011266205 -0.0010925105 -0.0030723144 -515.12595 0 913800 -515.12595 -515.12595 0.00059263378 0.00058624387 0.00057403955 0.0006176179 -515.12595 0 913851 -515.12595 -515.12595 -1.5030319e-05 -7.0141606e-07 -2.2717565e-05 -2.1671976e-05 -515.12595 0 Loop time of 1.1012 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.116615102 -515.125945034 -515.125945034 Force two-norm initial, final = 1.44663 2.11254e-07 Force max component initial, final = 1.37465 4.40142e-08 Final line search alpha, max atom move = 1 4.40142e-08 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93849 | 0.93849 | 0.93849 | 0.0 | 85.22 Neigh | 0.040649 | 0.040649 | 0.040649 | 0.0 | 3.69 Comm | 0.031642 | 0.031642 | 0.031642 | 0.0 | 2.87 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.08 Other | | 0.08932 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25061 ave 25061 max 25061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25061 Ave neighs/atom = 216.043 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913851 -515.13037 -515.13037 -35.110568 -9.2954251 5.0453174 -101.0816 -515.13037 0 913900 -515.13039 -515.13039 -11.026877 -10.394016 -13.875889 -8.8107252 -515.13039 0 914000 -515.13039 -515.13039 -1.4242889 -1.7491319 -1.562138 -0.96159691 -515.13039 0 914100 -515.13039 -515.13039 -0.3073476 -0.28115227 -0.34974831 -0.29114221 -515.13039 0 914200 -515.13039 -515.13039 0.044277679 0.17323779 0.031548572 -0.071953324 -515.13039 0 914300 -515.13039 -515.13039 -8.3606655e-05 0.00033066303 -0.00010754683 -0.00047393617 -515.13039 0 914400 -515.13039 -515.13039 -1.575179e-05 -0.00011686767 -0.00013629926 0.00020591157 -515.13039 0 914500 -515.13039 -515.13039 -2.5805661e-06 -3.2489935e-06 -2.3274275e-06 -2.1652773e-06 -515.13039 0 914548 -515.13039 -515.13039 -5.7956187e-08 -5.1044285e-07 -1.7731826e-07 5.1389254e-07 -515.13039 0 Loop time of 0.801498 on 1 procs for 697 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.130365716 -515.130387188 -515.130387188 Force two-norm initial, final = 0.0825134 6.64551e-10 Force max component initial, final = 0.0800167 4.06801e-10 Final line search alpha, max atom move = 1 4.06801e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70628 | 0.70628 | 0.70628 | 0.0 | 88.12 Neigh | 0.006078 | 0.006078 | 0.006078 | 0.0 | 0.76 Comm | 0.021896 | 0.021896 | 0.021896 | 0.0 | 2.73 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.09 Other | | 0.06638 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914548 -515.03596 -515.03596 449.80875 -82.318236 -98.977524 1530.722 -515.03596 0 914600 -515.04277 -515.04277 -113.84133 -22.30475 -175.85069 -143.36854 -515.04277 0 914700 -515.04302 -515.04302 -2.5818713 2.7537996 -2.1114268 -8.3879865 -515.04302 0 914800 -515.04302 -515.04302 -0.083457293 1.3311948 -1.6639409 0.082374307 -515.04302 0 914900 -515.04302 -515.04302 0.16239326 0.52884119 -0.037585098 -0.0040763188 -515.04302 0 915000 -515.04302 -515.04302 0.12410659 0.15831476 0.15930789 0.05469711 -515.04302 0 915088 -515.04302 -515.04302 0.0028744767 0.0016694442 0.0024862014 0.0044677845 -515.04302 0 Loop time of 0.634344 on 1 procs for 540 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.035964526 -515.043019689 -515.043019689 Force two-norm initial, final = 1.2807 1.34991e-05 Force max component initial, final = 1.2117 3.53638e-06 Final line search alpha, max atom move = 1 3.53638e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52063 | 0.52063 | 0.52063 | 0.0 | 82.07 Neigh | 0.044694 | 0.044694 | 0.044694 | 0.0 | 7.05 Comm | 0.019167 | 0.019167 | 0.019167 | 0.0 | 3.02 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.08 Other | | 0.04923 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25061 ave 25061 max 25061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25061 Ave neighs/atom = 216.043 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915088 -514.96193 -514.96193 262.76991 -370.39477 -124.63531 1283.3398 -514.96193 0 915100 -514.96632 -514.96632 -27.331225 0.39731907 -99.785018 17.394024 -514.96632 0 915200 -514.96703 -514.96703 2.7404951 -14.180498 -2.7961866 25.19817 -514.96703 0 915300 -514.96704 -514.96704 1.1118846 -17.736933 11.914478 9.1581091 -514.96704 0 915400 -514.96704 -514.96704 -0.83847161 -0.68513623 -0.94246759 -0.88781102 -514.96704 0 915500 -514.96704 -514.96704 0.092949351 -1.0478158 0.7720526 0.55461124 -514.96704 0 915600 -514.96704 -514.96704 -0.0019978786 0.017038688 -0.0012149115 -0.021817412 -514.96704 0 915636 -514.96704 -514.96704 -0.0066369202 -0.0069979618 -0.0077742286 -0.0051385702 -514.96704 0 Loop time of 0.710975 on 1 procs for 548 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.961926649 -514.96704453 -514.96704453 Force two-norm initial, final = 1.11665 9.24624e-06 Force max component initial, final = 1.0162 6.15715e-06 Final line search alpha, max atom move = 1 6.15715e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5653 | 0.5653 | 0.5653 | 0.0 | 79.51 Neigh | 0.068297 | 0.068297 | 0.068297 | 0.0 | 9.61 Comm | 0.022103 | 0.022103 | 0.022103 | 0.0 | 3.11 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.08 Other | | 0.05459 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915636 -514.89785 -514.89785 203.03222 -325.82582 -136.55832 1071.4808 -514.89785 0 915700 -514.90145 -514.90145 -21.942591 -30.971357 -5.1824504 -29.673964 -514.90145 0 915800 -514.90152 -514.90152 1.1031926 1.0343388 1.0971239 1.1781151 -514.90152 0 915900 -514.90152 -514.90152 0.51317505 0.43511449 0.26009118 0.84431949 -514.90152 0 916000 -514.90152 -514.90152 0.011297306 0.30743433 0.10985066 -0.38339307 -514.90152 0 916085 -514.90152 -514.90152 0.017293947 0.024192864 -0.025553241 0.053242218 -514.90152 0 Loop time of 0.536502 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.897845558 -514.901521807 -514.901521807 Force two-norm initial, final = 0.940375 5.13013e-05 Force max component initial, final = 0.848616 4.21627e-05 Final line search alpha, max atom move = 1 4.21627e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44918 | 0.44918 | 0.44918 | 0.0 | 83.72 Neigh | 0.027747 | 0.027747 | 0.027747 | 0.0 | 5.17 Comm | 0.015745 | 0.015745 | 0.015745 | 0.0 | 2.93 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.09 Other | | 0.04329 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916085 -514.84507 -514.84507 182.83307 -248.98899 -103.54923 901.03742 -514.84507 0 916100 -514.84732 -514.84732 -66.285511 32.115579 -15.095869 -215.87624 -514.84732 0 916200 -514.8476 -514.8476 -0.47924914 2.2992355 -3.9586232 0.22164029 -514.8476 0 916300 -514.8476 -514.8476 1.5211963 0.38392668 1.5308932 2.6487692 -514.8476 0 916400 -514.8476 -514.8476 0.3252335 -0.048369825 -0.13610373 1.160174 -514.8476 0 916500 -514.8476 -514.8476 0.16395837 0.20233254 0.36159942 -0.072056837 -514.8476 0 916600 -514.8476 -514.8476 0.00047875377 0.0015213297 -0.0041344609 0.0040493925 -514.8476 0 916700 -514.8476 -514.8476 -0.00017537393 3.3330462e-05 -0.0006681298 0.00010867755 -514.8476 0 916800 -514.8476 -514.8476 -7.180542e-05 0.00011027201 -4.8140483e-05 -0.00027754778 -514.8476 0 916900 -514.8476 -514.8476 -4.136599e-10 -3.0991186e-08 6.2256559e-09 2.352455e-08 -514.8476 0 917000 -514.8476 -514.8476 -9.6004823e-12 2.705251e-09 4.5361418e-09 -7.2701942e-09 -514.8476 0 917002 -514.8476 -514.8476 1.2423276e-09 -5.6666214e-09 -1.3016083e-09 1.0695212e-08 -514.8476 0 Loop time of 1.09101 on 1 procs for 917 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.84507307 -514.847599213 -514.847599213 Force two-norm initial, final = 0.783244 1.0015e-11 Force max component initial, final = 0.713749 8.47133e-12 Final line search alpha, max atom move = 1 8.47133e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93577 | 0.93577 | 0.93577 | 0.0 | 85.77 Neigh | 0.032288 | 0.032288 | 0.032288 | 0.0 | 2.96 Comm | 0.031034 | 0.031034 | 0.031034 | 0.0 | 2.84 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.09 Other | | 0.09075 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 59 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917002 -514.80452 -514.80452 144.61419 -178.71056 -85.435035 697.98818 -514.80452 0 917100 -514.80602 -514.80602 2.9973333 -3.8592238 7.0413495 5.8098743 -514.80602 0 917200 -514.80602 -514.80602 0.071820028 0.58553032 -0.027746393 -0.34232384 -514.80602 0 917300 -514.80602 -514.80602 0.15485338 -0.23591156 -0.76202432 1.462496 -514.80602 0 917400 -514.80602 -514.80602 8.1498067e-06 -0.0013637922 0.0085871052 -0.0071988636 -514.80602 0 917500 -514.80602 -514.80602 5.4161637e-06 -1.4399439e-05 1.7783679e-05 1.2864251e-05 -514.80602 0 917600 -514.80602 -514.80602 4.8225686e-09 -2.2407068e-08 2.2157198e-08 1.4717576e-08 -514.80602 0 917650 -514.80602 -514.80602 -2.0576645e-09 6.4197128e-09 -5.241838e-09 -7.3508684e-09 -514.80602 0 Loop time of 0.74336 on 1 procs for 648 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.804515151 -514.806023279 -514.806023279 Force two-norm initial, final = 0.604237 1.07401e-11 Force max component initial, final = 0.552991 5.82343e-12 Final line search alpha, max atom move = 1 5.82343e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63187 | 0.63187 | 0.63187 | 0.0 | 85.00 Neigh | 0.030184 | 0.030184 | 0.030184 | 0.0 | 4.06 Comm | 0.021267 | 0.021267 | 0.021267 | 0.0 | 2.86 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.08 Other | | 0.0593 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917650 -514.77641 -514.77641 101.93257 -109.05313 -70.533547 485.38438 -514.77641 0 917700 -514.77712 -514.77712 -22.482126 -49.181285 -21.819265 3.5541728 -514.77712 0 917800 -514.77714 -514.77714 0.0062425377 -0.015424176 0.1948499 -0.16069811 -514.77714 0 917900 -514.77714 -514.77714 0.012250764 0.21332183 -0.085379757 -0.091189783 -514.77714 0 918000 -514.77714 -514.77714 0.00012612632 -0.0094327127 0.0032925455 0.0065185461 -514.77714 0 918100 -514.77714 -514.77714 1.1986203e-08 -1.9306985e-08 2.7594314e-08 2.7671279e-08 -514.77714 0 918200 -514.77714 -514.77714 -2.3908539e-08 -1.121612e-07 1.1548813e-07 -7.5052551e-08 -514.77714 0 918300 -514.77714 -514.77714 1.1823843e-08 1.3692885e-08 4.9893693e-09 1.6789274e-08 -514.77714 0 918326 -514.77714 -514.77714 3.4063029e-09 2.4445451e-09 6.0508292e-09 1.7235345e-09 -514.77714 0 Loop time of 0.804657 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.776407248 -514.777140344 -514.777140344 Force two-norm initial, final = 0.418637 5.59365e-12 Force max component initial, final = 0.3846 4.79492e-12 Final line search alpha, max atom move = 1 4.79492e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69051 | 0.69051 | 0.69051 | 0.0 | 85.81 Neigh | 0.022245 | 0.022245 | 0.022245 | 0.0 | 2.76 Comm | 0.023057 | 0.023057 | 0.023057 | 0.0 | 2.87 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.09 Other | | 0.06799 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918326 -514.76088 -514.76088 56.820665 -40.481638 -57.719332 268.66297 -514.76088 0 918400 -514.7611 -514.7611 -2.2490094 0.53539668 -1.3212588 -5.9611663 -514.7611 0 918500 -514.76111 -514.76111 0.7388719 1.0844632 0.1026694 1.0294831 -514.76111 0 918600 -514.76111 -514.76111 0.85823538 1.1243733 1.0223131 0.42801978 -514.76111 0 918700 -514.76111 -514.76111 -0.09867289 -0.12646027 -0.11347506 -0.056083338 -514.76111 0 918800 -514.76111 -514.76111 0.010415874 0.0037136071 0.012750018 0.014783997 -514.76111 0 918880 -514.76111 -514.76111 -0.00018992754 -0.00047768661 -0.00023844344 0.00014634743 -514.76111 0 Loop time of 0.631918 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.760875392 -514.761107818 -514.761107818 Force two-norm initial, final = 0.231787 4.4426e-07 Force max component initial, final = 0.212897 3.78555e-07 Final line search alpha, max atom move = 1 3.78555e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54199 | 0.54199 | 0.54199 | 0.0 | 85.77 Neigh | 0.020047 | 0.020047 | 0.020047 | 0.0 | 3.17 Comm | 0.017961 | 0.017961 | 0.017961 | 0.0 | 2.84 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.08 Other | | 0.05129 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918880 -514.75796 -514.75796 11.06364 27.127932 -46.061438 52.124427 -514.75796 0 918900 -514.75798 -514.75798 1.2619075 -0.53788766 1.4788449 2.8447652 -514.75798 0 919000 -514.75798 -514.75798 -0.33890904 1.0212594 -1.0489135 -0.98907296 -514.75798 0 919100 -514.75798 -514.75798 0.064885832 0.6361444 -0.13755581 -0.30393109 -514.75798 0 919200 -514.75798 -514.75798 0.40380002 0.51613216 0.35070158 0.34456632 -514.75798 0 919300 -514.75798 -514.75798 0.023347381 0.018785406 0.024679202 0.026577534 -514.75798 0 919400 -514.75798 -514.75798 0.017483583 0.0091446859 0.023661156 0.019644906 -514.75798 0 919472 -514.75798 -514.75798 -0.0031351782 -0.00095026205 -0.0043325428 -0.0041227297 -514.75798 0 Loop time of 0.68544 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.757962577 -514.757981488 -514.757981488 Force two-norm initial, final = 0.0626877 4.86549e-06 Force max component initial, final = 0.041307 3.43351e-06 Final line search alpha, max atom move = 1 3.43351e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60425 | 0.60425 | 0.60425 | 0.0 | 88.15 Neigh | 0.0027606 | 0.0027606 | 0.0027606 | 0.0 | 0.40 Comm | 0.018757 | 0.018757 | 0.018757 | 0.0 | 2.74 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.09 Other | | 0.05891 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919472 -514.76767 -514.76767 -33.706517 94.243614 -34.734131 -160.62903 -514.76767 0 919500 -514.76775 -514.76775 14.685946 29.287302 -15.652218 30.422755 -514.76775 0 919600 -514.76776 -514.76776 0.25572096 0.49910821 1.1219026 -0.85384788 -514.76776 0 919700 -514.76776 -514.76776 -0.019822708 -0.2540258 -0.14091242 0.3354701 -514.76776 0 919800 -514.76776 -514.76776 0.066064156 0.030489991 0.084249029 0.083453448 -514.76776 0 919900 -514.76776 -514.76776 0.0010903386 9.2442467e-05 0.0028655221 0.00031305114 -514.76776 0 920000 -514.76776 -514.76776 1.3579604e-06 -1.5013097e-07 -4.2913469e-07 4.653147e-06 -514.76776 0 920100 -514.76776 -514.76776 1.1801164e-08 1.5068162e-07 -7.240635e-08 -4.2871782e-08 -514.76776 0 920200 -514.76776 -514.76776 4.6571401e-09 5.2265447e-10 5.1548488e-09 8.2939169e-09 -514.76776 0 920227 -514.76776 -514.76776 2.0176158e-09 1.3074352e-10 2.8033305e-09 3.1187734e-09 -514.76776 0 Loop time of 0.868368 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.767667513 -514.767760523 -514.767760523 Force two-norm initial, final = 0.156772 3.92603e-12 Force max component initial, final = 0.127295 2.47159e-12 Final line search alpha, max atom move = 1 2.47159e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75807 | 0.75807 | 0.75807 | 0.0 | 87.30 Neigh | 0.012893 | 0.012893 | 0.012893 | 0.0 | 1.48 Comm | 0.024173 | 0.024173 | 0.024173 | 0.0 | 2.78 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.08 Other | | 0.0723 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920227 -514.78995 -514.78995 -75.902966 161.46483 -22.930042 -366.24369 -514.78995 0 920300 -514.79039 -514.79039 6.7286604 10.926321 -6.1406617 15.400322 -514.79039 0 920400 -514.79039 -514.79039 -0.45773978 -0.5775975 -0.29913149 -0.49649034 -514.79039 0 920500 -514.7904 -514.7904 -0.031719505 -0.14869223 -0.11020392 0.16373763 -514.7904 0 920600 -514.7904 -514.7904 0.00018884727 0.00014591601 0.0001366551 0.00028397069 -514.7904 0 920700 -514.7904 -514.7904 2.342759e-06 1.0019646e-06 3.664563e-06 2.3617494e-06 -514.7904 0 920745 -514.7904 -514.7904 -3.636615e-08 -2.6677519e-07 1.0151797e-07 5.6158773e-08 -514.7904 0 Loop time of 0.611231 on 1 procs for 518 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.789949449 -514.790395111 -514.790395111 Force two-norm initial, final = 0.332622 2.32443e-10 Force max component initial, final = 0.290231 2.11379e-10 Final line search alpha, max atom move = 1 2.11379e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51539 | 0.51539 | 0.51539 | 0.0 | 84.32 Neigh | 0.027857 | 0.027857 | 0.027857 | 0.0 | 4.56 Comm | 0.017709 | 0.017709 | 0.017709 | 0.0 | 2.90 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.09 Other | | 0.04964 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920745 -514.8247 -514.8247 -113.92973 229.31744 -9.8349043 -561.27174 -514.8247 0 920800 -514.82574 -514.82574 2.2663499 -6.9362729 -13.090814 26.826136 -514.82574 0 920900 -514.82576 -514.82576 0.50731044 0.81397481 1.4794448 -0.77148825 -514.82576 0 921000 -514.82576 -514.82576 1.6369431 1.2917806 0.96598147 2.6530674 -514.82576 0 921046 -514.82576 -514.82576 0.044460122 0.088610248 0.096923732 -0.052153615 -514.82576 0 Loop time of 0.340411 on 1 procs for 301 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.824700012 -514.825757951 -514.825757951 Force two-norm initial, final = 0.503653 0.000125452 Force max component initial, final = 0.444751 7.67969e-05 Final line search alpha, max atom move = 1 7.67969e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28738 | 0.28738 | 0.28738 | 0.0 | 84.42 Neigh | 0.01548 | 0.01548 | 0.01548 | 0.0 | 4.55 Comm | 0.0097764 | 0.0097764 | 0.0097764 | 0.0 | 2.87 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.09 Other | | 0.02741 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921046 -514.87168 -514.87168 -143.95052 301.25818 5.7746933 -738.88443 -514.87168 0 921100 -514.87352 -514.87352 3.0292404 -33.081968 47.687711 -5.5180212 -514.87352 0 921200 -514.87356 -514.87356 -0.3929786 -0.21657992 -1.244415 0.28205909 -514.87356 0 921300 -514.87356 -514.87356 0.13153137 0.51603335 0.53896299 -0.66040225 -514.87356 0 921400 -514.87356 -514.87356 -0.032261216 -0.043305634 -0.027284098 -0.026193915 -514.87356 0 921500 -514.87356 -514.87356 0.00082270031 -0.021233516 -0.024823837 0.048525454 -514.87356 0 921600 -514.87356 -514.87356 0.00013368205 -5.7525591e-05 0.00033943561 0.00011913612 -514.87356 0 921700 -514.87356 -514.87356 -1.961228e-06 6.2357054e-06 -8.1879611e-06 -3.9314284e-06 -514.87356 0 921800 -514.87356 -514.87356 1.2149745e-07 1.1231552e-07 1.204474e-07 1.3172944e-07 -514.87356 0 921900 -514.87356 -514.87356 -4.8934951e-09 -2.5413205e-09 -9.577701e-09 -2.5614638e-09 -514.87356 0 921966 -514.87356 -514.87356 2.4661313e-09 -1.05044e-09 3.5949356e-09 4.8538984e-09 -514.87356 0 Loop time of 1.07979 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.871675485 -514.873558929 -514.873558929 Force two-norm initial, final = 0.663344 5.21802e-12 Force max component initial, final = 0.58543 3.84614e-12 Final line search alpha, max atom move = 1 3.84614e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93242 | 0.93242 | 0.93242 | 0.0 | 86.35 Neigh | 0.026425 | 0.026425 | 0.026425 | 0.0 | 2.45 Comm | 0.030361 | 0.030361 | 0.030361 | 0.0 | 2.81 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.08 Other | | 0.08948 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921966 -514.93019 -514.93019 -183.60114 337.98354 22.423483 -911.21044 -514.93019 0 922000 -514.933 -514.933 47.1735 19.687378 153.37198 -31.538859 -514.933 0 922100 -514.93315 -514.93315 1.5170868 5.9476888 -1.3130556 -0.083372656 -514.93315 0 922200 -514.93315 -514.93315 2.0639536 1.394967 3.7417425 1.0551514 -514.93315 0 922300 -514.93315 -514.93315 -1.373284 -3.2124944 -0.21296486 -0.69439273 -514.93315 0 922400 -514.93315 -514.93315 -0.0071263659 -0.016304402 -0.030100236 0.02502554 -514.93315 0 922500 -514.93315 -514.93315 -0.00070795118 -2.1984294e-05 0.00069067022 -0.0027925395 -514.93315 0 922600 -514.93315 -514.93315 -0.0038417116 -0.0092651045 -0.012435339 0.010175309 -514.93315 0 922658 -514.93315 -514.93315 -0.00025403656 -0.0010627348 -0.00030805938 0.00060868448 -514.93315 0 Loop time of 0.815556 on 1 procs for 692 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.930187054 -514.933153571 -514.933153571 Force two-norm initial, final = 0.809278 1.08098e-06 Force max component initial, final = 0.721872 8.41651e-07 Final line search alpha, max atom move = 1 8.41651e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69131 | 0.69131 | 0.69131 | 0.0 | 84.77 Neigh | 0.035179 | 0.035179 | 0.035179 | 0.0 | 4.31 Comm | 0.023165 | 0.023165 | 0.023165 | 0.0 | 2.84 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.09 Other | | 0.06501 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922658 -515.00206 -515.00206 -304.61847 259.56432 33.419729 -1206.8394 -515.00206 0 922700 -515.0067 -515.0067 -70.397852 -264.97521 30.26615 23.515507 -515.0067 0 922800 -515.00693 -515.00693 -18.896084 -7.2543008 -38.849737 -10.584213 -515.00693 0 922900 -515.00694 -515.00694 3.4825599 5.9380072 6.1006362 -1.5909636 -515.00694 0 923000 -515.00694 -515.00694 -0.28631622 -1.5050509 0.48568785 0.16041439 -515.00694 0 923100 -515.00694 -515.00694 -0.29539949 0.6267991 -0.9336229 -0.57937467 -515.00694 0 923200 -515.00694 -515.00694 0.0055403033 -0.0048884454 -0.080198626 0.10170798 -515.00694 0 923300 -515.00694 -515.00694 0.0020002368 0.0019667434 0.0035921848 0.00044178212 -515.00694 0 923394 -515.00694 -515.00694 -7.0322518e-07 1.1674383e-05 6.9470279e-06 -2.0731087e-05 -515.00694 0 Loop time of 0.913999 on 1 procs for 736 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.00206048 -515.00693752 -515.00693752 Force two-norm initial, final = 1.02327 2.56609e-08 Force max component initial, final = 0.955896 1.64219e-08 Final line search alpha, max atom move = 1 1.64219e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77196 | 0.77196 | 0.77196 | 0.0 | 84.46 Neigh | 0.040805 | 0.040805 | 0.040805 | 0.0 | 4.46 Comm | 0.026222 | 0.026222 | 0.026222 | 0.0 | 2.87 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.08 Other | | 0.07414 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923394 -515.09135 -515.09135 -476.22116 76.483555 45.875075 -1551.0221 -515.09135 0 923400 -515.09629 -515.09629 24.929561 -3.1690159 -13.810114 91.767812 -515.09629 0 923500 -515.09874 -515.09874 20.715252 27.919494 13.037637 21.188625 -515.09874 0 923600 -515.09881 -515.09881 -0.6513285 3.2042226 -3.1321369 -2.0260713 -515.09881 0 923700 -515.09881 -515.09881 0.092101542 -2.4171248 -0.15018075 2.8436102 -515.09881 0 923800 -515.09881 -515.09881 1.6993705 1.2848248 -0.52273668 4.3360234 -515.09881 0 923900 -515.09881 -515.09881 -0.14350066 0.12309358 -0.080376759 -0.47321879 -515.09881 0 924000 -515.09881 -515.09881 -0.0005588762 -0.0021687318 0.0020443335 -0.0015522303 -515.09881 0 924100 -515.09881 -515.09881 -1.8307883e-05 -1.8897481e-05 -1.9451382e-05 -1.6574785e-05 -515.09881 0 924200 -515.09881 -515.09881 -1.4844359e-07 -2.303019e-07 -1.1243374e-07 -1.0259512e-07 -515.09881 0 924262 -515.09881 -515.09881 -2.1851234e-09 1.1157845e-08 5.1099064e-09 -2.2823122e-08 -515.09881 0 Loop time of 1.0711 on 1 procs for 868 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.091349912 -515.098811703 -515.098811703 Force two-norm initial, final = 1.28022 2.9866e-11 Force max component initial, final = 1.22814 1.80735e-11 Final line search alpha, max atom move = 1 1.80735e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88347 | 0.88347 | 0.88347 | 0.0 | 82.48 Neigh | 0.072973 | 0.072973 | 0.072973 | 0.0 | 6.81 Comm | 0.031312 | 0.031312 | 0.031312 | 0.0 | 2.92 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.08 Other | | 0.08231 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924262 -515.2025 -515.2025 -565.37546 -68.905306 73.968278 -1701.1893 -515.2025 0 924300 -515.21093 -515.21093 -24.437785 -1.8102602 -17.268368 -54.234726 -515.21093 0 924400 -515.2117 -515.2117 -1.2867945 -7.0966255 1.4958256 1.7404164 -515.2117 0 924500 -515.21171 -515.21171 -2.6314463 -1.2281788 -3.4830175 -3.1831426 -515.21171 0 924600 -515.21171 -515.21171 1.307643 1.5828886 0.66362562 1.6764147 -515.21171 0 924700 -515.21171 -515.21171 0.017850479 0.054122438 0.013854144 -0.014425143 -515.21171 0 924800 -515.21171 -515.21171 0.039460773 0.028770178 0.046008361 0.043603781 -515.21171 0 924900 -515.21171 -515.21171 0.03262003 -0.080422086 0.026178012 0.15210416 -515.21171 0 925000 -515.21171 -515.21171 0.014721329 0.089341597 -0.048259264 0.0030816539 -515.21171 0 925007 -515.21171 -515.21171 -0.022596883 -0.018663002 0.00039549021 -0.049523138 -515.21171 0 Loop time of 0.897088 on 1 procs for 745 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.202495737 -515.211706522 -515.211706522 Force two-norm initial, final = 1.4066 4.2437e-05 Force max component initial, final = 1.34643 3.91987e-05 Final line search alpha, max atom move = 1 3.91987e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75815 | 0.75815 | 0.75815 | 0.0 | 84.51 Neigh | 0.041202 | 0.041202 | 0.041202 | 0.0 | 4.59 Comm | 0.025479 | 0.025479 | 0.025479 | 0.0 | 2.84 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.08 Other | | 0.07137 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925007 -515.33245 -515.33245 -486.85669 97.833224 142.31064 -1700.7139 -515.33245 0 925100 -515.34214 -515.34214 -4.7102367 -9.4831136 4.9611582 -9.6087547 -515.34214 0 925200 -515.34222 -515.34222 0.65617708 -0.19777976 1.7985797 0.36773128 -515.34222 0 925300 -515.34222 -515.34222 -0.27546684 -0.49525994 -0.1697378 -0.16140278 -515.34222 0 925400 -515.34222 -515.34222 -0.0061076033 -0.0027422501 -0.0064559033 -0.0091246563 -515.34222 0 925500 -515.34222 -515.34222 -0.00044179035 -0.00051457746 -0.00056027263 -0.00025052095 -515.34222 0 925600 -515.34222 -515.34222 -9.304344e-07 -2.8173532e-06 -1.4665362e-06 1.4925863e-06 -515.34222 0 925650 -515.34222 -515.34222 -1.0531173e-09 3.2165656e-08 -1.8755729e-08 -1.6569278e-08 -515.34222 0 Loop time of 0.77435 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.33245104 -515.342219272 -515.342219272 Force two-norm initial, final = 1.41592 4.97204e-11 Force max component initial, final = 1.34537 2.54311e-11 Final line search alpha, max atom move = 1 2.54311e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64217 | 0.64217 | 0.64217 | 0.0 | 82.93 Neigh | 0.049808 | 0.049808 | 0.049808 | 0.0 | 6.43 Comm | 0.02246 | 0.02246 | 0.02246 | 0.0 | 2.90 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.08 Other | | 0.05914 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925650 -515.47411 -515.47411 -446.76882 191.11977 124.44521 -1655.8715 -515.47411 0 925700 -515.48359 -515.48359 17.056793 17.766485 14.765404 18.63849 -515.48359 0 925800 -515.48393 -515.48393 -6.5051205 -7.0535145 -2.2610987 -10.200748 -515.48393 0 925900 -515.48394 -515.48394 -0.15185804 -0.19627719 0.0480435 -0.30734043 -515.48394 0 925997 -515.48394 -515.48394 -0.017618662 -0.044378849 -0.014253702 0.0057765644 -515.48394 0 Loop time of 0.446944 on 1 procs for 347 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.474110949 -515.483936764 -515.483936764 Force two-norm initial, final = 1.38939 3.91985e-05 Force max component initial, final = 1.3093 3.50709e-05 Final line search alpha, max atom move = 1 3.50709e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35625 | 0.35625 | 0.35625 | 0.0 | 79.71 Neigh | 0.043605 | 0.043605 | 0.043605 | 0.0 | 9.76 Comm | 0.013572 | 0.013572 | 0.013572 | 0.0 | 3.04 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.08 Other | | 0.0331 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925997 -515.6199 -515.6199 -337.45963 295.92934 206.77178 -1515.08 -515.6199 0 926000 -515.62247 -515.62247 -393.61077 -1959.7946 -1117.6847 1896.647 -515.62247 0 926100 -515.62864 -515.62864 -1.7974987 -37.945057 28.590386 3.9621748 -515.62864 0 926200 -515.6287 -515.6287 -0.11520789 -0.18038963 0.1261536 -0.29138765 -515.6287 0 926300 -515.6287 -515.6287 0.00077830016 0.010157202 -0.011206776 0.0033844743 -515.6287 0 926400 -515.6287 -515.6287 -0.01107678 -0.003437165 -0.013851295 -0.01594188 -515.6287 0 926500 -515.6287 -515.6287 -6.3576759e-06 -1.2480845e-06 -8.4121485e-06 -9.4127947e-06 -515.6287 0 926600 -515.6287 -515.6287 -4.8457903e-07 1.8341328e-07 -7.6537678e-07 -8.717736e-07 -515.6287 0 926700 -515.6287 -515.6287 -1.6337069e-09 5.79575e-09 -2.4754296e-09 -8.2214409e-09 -515.6287 0 926800 -515.6287 -515.6287 6.2150661e-10 1.5800691e-09 -2.7922197e-09 3.0766704e-09 -515.6287 0 926823 -515.6287 -515.6287 -1.3516821e-09 -2.3479776e-09 -1.3062489e-09 -4.0081993e-10 -515.6287 0 Loop time of 1.00437 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619904732 -515.628702818 -515.628702818 Force two-norm initial, final = 1.29806 2.49465e-12 Force max component initial, final = 1.19749 1.85486e-12 Final line search alpha, max atom move = 1 1.85486e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83534 | 0.83534 | 0.83534 | 0.0 | 83.17 Neigh | 0.061156 | 0.061156 | 0.061156 | 0.0 | 6.09 Comm | 0.029138 | 0.029138 | 0.029138 | 0.0 | 2.90 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.08 Other | | 0.07776 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926823 -515.75991 -515.75991 -271.32278 296.87569 218.48776 -1329.3318 -515.75991 0 926900 -515.76696 -515.76696 -11.735114 -36.788112 -0.085487871 1.668259 -515.76696 0 927000 -515.76701 -515.76701 -0.048099178 0.35609085 2.4137593 -2.9141477 -515.76701 0 927100 -515.76701 -515.76701 0.32211028 1.1652465 0.31529838 -0.51421404 -515.76701 0 927200 -515.76701 -515.76701 0.45751125 0.18798192 0.28317601 0.90137581 -515.76701 0 927300 -515.76701 -515.76701 0.00061442665 0.003244466 0.0060336652 -0.0074348513 -515.76701 0 927400 -515.76701 -515.76701 1.4531128e-05 9.8891234e-06 2.058644e-05 1.3117821e-05 -515.76701 0 927500 -515.76701 -515.76701 1.1192168e-08 -2.3408189e-08 4.223055e-08 1.4754142e-08 -515.76701 0 927600 -515.76701 -515.76701 8.2456331e-09 1.327195e-08 -4.3779624e-11 1.1508729e-08 -515.76701 0 927662 -515.76701 -515.76701 -1.0517746e-09 -2.3111012e-09 -5.3550104e-10 -3.0872145e-10 -515.76701 0 Loop time of 0.997343 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.759914815 -515.767007725 -515.767007725 Force two-norm initial, final = 1.1527 2.64641e-12 Force max component initial, final = 1.05035 1.82528e-12 Final line search alpha, max atom move = 1 1.82528e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85199 | 0.85199 | 0.85199 | 0.0 | 85.43 Neigh | 0.036831 | 0.036831 | 0.036831 | 0.0 | 3.69 Comm | 0.028256 | 0.028256 | 0.028256 | 0.0 | 2.83 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.08 Other | | 0.07929 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927662 -515.88359 -515.88359 -243.71976 128.39037 292.94523 -1152.4949 -515.88359 0 927700 -515.88825 -515.88825 -62.96642 -5.4145743 -114.32341 -69.161279 -515.88825 0 927800 -515.88863 -515.88863 -2.5967948 -9.3441244 -0.24338523 1.7971253 -515.88863 0 927900 -515.88863 -515.88863 -4.4510865 -4.1957105 -4.835196 -4.3223528 -515.88863 0 928000 -515.88864 -515.88864 0.021571808 -0.03416374 -0.054965414 0.15384458 -515.88864 0 928100 -515.88864 -515.88864 -0.0053966952 0.018661066 -0.02983636 -0.0050147918 -515.88864 0 928200 -515.88864 -515.88864 0.0017661855 0.0017835656 0.0020473556 0.0014676355 -515.88864 0 928300 -515.88864 -515.88864 -0.00016731239 0.00042334674 -0.00092801094 2.7270286e-06 -515.88864 0 928330 -515.88864 -515.88864 -0.00018213499 0.00031482226 -0.00057143439 -0.00028979284 -515.88864 0 Loop time of 0.834824 on 1 procs for 668 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.883589634 -515.888635169 -515.888635169 Force two-norm initial, final = 0.996539 5.94507e-07 Force max component initial, final = 0.910406 4.51266e-07 Final line search alpha, max atom move = 1 4.51266e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6874 | 0.6874 | 0.6874 | 0.0 | 82.34 Neigh | 0.057321 | 0.057321 | 0.057321 | 0.0 | 6.87 Comm | 0.024822 | 0.024822 | 0.024822 | 0.0 | 2.97 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.08 Other | | 0.06448 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928330 -515.97915 -515.97915 -263.16609 -221.93022 353.62456 -921.19261 -515.97915 0 928400 -515.98205 -515.98205 -10.71916 -88.96561 25.791239 31.016893 -515.98205 0 928500 -515.98215 -515.98215 15.549753 12.393132 35.833483 -1.5773562 -515.98215 0 928600 -515.98216 -515.98216 1.0934213 -1.6976634 2.0779825 2.899945 -515.98216 0 928700 -515.98216 -515.98216 0.13662685 0.08509585 0.034275103 0.29050959 -515.98216 0 928800 -515.98216 -515.98216 0.1581004 0.19107778 0.23441074 0.048812666 -515.98216 0 928900 -515.98216 -515.98216 0.0088581414 0.023876172 0.026763898 -0.024065646 -515.98216 0 929000 -515.98216 -515.98216 -0.0016977615 -0.0032188187 -0.0038314 0.0019569342 -515.98216 0 929025 -515.98216 -515.98216 -0.0031211999 -0.0038470732 -0.0038757236 -0.0016408028 -515.98216 0 Loop time of 0.878286 on 1 procs for 695 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.979154548 -515.982156756 -515.982156756 Force two-norm initial, final = 0.834775 5.46333e-06 Force max component initial, final = 0.727553 3.05995e-06 Final line search alpha, max atom move = 1 3.05995e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71769 | 0.71769 | 0.71769 | 0.0 | 81.71 Neigh | 0.065808 | 0.065808 | 0.065808 | 0.0 | 7.49 Comm | 0.026299 | 0.026299 | 0.026299 | 0.0 | 2.99 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.08 Other | | 0.06767 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 124 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929025 -516.03711 -516.03711 -230.7111 -507.55571 416.28452 -600.8621 -516.03711 0 929100 -516.03838 -516.03838 4.0843492 1.9344878 9.0354913 1.2830683 -516.03838 0 929200 -516.0384 -516.0384 -1.8195616 -2.8758896 -2.9628523 0.38005702 -516.0384 0 929300 -516.0384 -516.0384 0.84639982 1.8723101 -2.9606888 3.6275782 -516.0384 0 929400 -516.0384 -516.0384 -0.0033551571 -0.0034799625 -0.0046790568 -0.0019064521 -516.0384 0 929500 -516.0384 -516.0384 1.5764848e-05 2.1981174e-05 5.962485e-06 1.9350885e-05 -516.0384 0 929600 -516.0384 -516.0384 -1.1003774e-07 -1.8230108e-07 -3.0623601e-07 1.5842385e-07 -516.0384 0 929687 -516.0384 -516.0384 1.1016756e-09 -5.6711142e-09 1.6006689e-09 7.375472e-09 -516.0384 0 Loop time of 0.787694 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.037113976 -516.038398335 -516.038398335 Force two-norm initial, final = 0.71915 8.69698e-12 Force max component initial, final = 0.474479 5.82449e-12 Final line search alpha, max atom move = 1 5.82449e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67389 | 0.67389 | 0.67389 | 0.0 | 85.55 Neigh | 0.027465 | 0.027465 | 0.027465 | 0.0 | 3.49 Comm | 0.022128 | 0.022128 | 0.022128 | 0.0 | 2.81 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.08 Other | | 0.06344 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929687 -516.05595 -516.05595 -71.833601 -522.31141 491.3432 -184.53259 -516.05595 0 929700 -516.05617 -516.05617 5.4434148 12.722407 -24.761423 28.369261 -516.05617 0 929800 -516.0562 -516.0562 -0.61778027 -3.4750008 -0.84440666 2.4660667 -516.0562 0 929900 -516.0562 -516.0562 -0.13978282 -0.20236555 -0.099579804 -0.11740311 -516.0562 0 929914 -516.0562 -516.0562 0.033548514 0.14252227 -0.012711265 -0.029165458 -516.0562 0 Loop time of 0.282769 on 1 procs for 227 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.055947533 -516.056199853 -516.056199853 Force two-norm initial, final = 0.587184 0.000153907 Force max component initial, final = 0.412396 0.000112552 Final line search alpha, max atom move = 1 0.000112552 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23805 | 0.23805 | 0.23805 | 0.0 | 84.19 Neigh | 0.013275 | 0.013275 | 0.013275 | 0.0 | 4.69 Comm | 0.0086012 | 0.0086012 | 0.0086012 | 0.0 | 3.04 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.09 Other | | 0.02253 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929914 -516.0403 -516.0403 62.580898 -514.5492 534.6292 167.6627 -516.0403 0 930000 -516.04052 -516.04052 3.1365712 2.6947692 8.5972028 -1.8822585 -516.04052 0 930100 -516.04053 -516.04053 0.60184685 0.58817617 0.21820815 0.99915624 -516.04053 0 930200 -516.04053 -516.04053 0.20585682 0.40353369 0.24636416 -0.032327392 -516.04053 0 930300 -516.04053 -516.04053 -0.048166295 -0.055932551 -0.048628083 -0.039938251 -516.04053 0 930400 -516.04053 -516.04053 0.00025024066 0.0026071175 -0.0061972728 0.0043408773 -516.04053 0 930500 -516.04053 -516.04053 2.8297333e-06 7.6677976e-07 3.4347043e-06 4.2877157e-06 -516.04053 0 930555 -516.04053 -516.04053 -5.0498119e-07 7.8049444e-06 -3.2805855e-06 -6.0393025e-06 -516.04053 0 Loop time of 0.742488 on 1 procs for 641 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.040301948 -516.040525449 -516.040525449 Force two-norm initial, final = 0.602593 9.88093e-09 Force max component initial, final = 0.422104 6.16406e-09 Final line search alpha, max atom move = 1 6.16406e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64894 | 0.64894 | 0.64894 | 0.0 | 87.40 Neigh | 0.012264 | 0.012264 | 0.012264 | 0.0 | 1.65 Comm | 0.020165 | 0.020165 | 0.020165 | 0.0 | 2.72 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.08 Other | | 0.06037 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930555 -515.99892 -515.99892 186.56866 -443.61991 557.58131 445.74458 -515.99892 0 930600 -515.9996 -515.9996 1.2284541 1.0202275 -30.91461 33.579745 -515.9996 0 930700 -515.99962 -515.99962 -1.7837959 -0.61265628 -4.0610405 -0.67769086 -515.99962 0 930800 -515.99962 -515.99962 1.9447065 0.9309111 1.9696282 2.9335802 -515.99962 0 930900 -515.99962 -515.99962 0.85753079 0.78413877 0.46719603 1.3212576 -515.99962 0 931000 -515.99962 -515.99962 -0.049824936 0.0071508868 0.087052674 -0.24367837 -515.99962 0 931035 -515.99962 -515.99962 0.0026796703 0.013234194 -0.019555902 0.014360719 -515.99962 0 Loop time of 0.590326 on 1 procs for 480 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.998917062 -515.999622424 -515.999622424 Force two-norm initial, final = 0.672994 2.19141e-05 Force max component initial, final = 0.44024 1.54386e-05 Final line search alpha, max atom move = 1 1.54386e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50119 | 0.50119 | 0.50119 | 0.0 | 84.90 Neigh | 0.0238 | 0.0238 | 0.0238 | 0.0 | 4.03 Comm | 0.016952 | 0.016952 | 0.016952 | 0.0 | 2.87 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.08 Other | | 0.04777 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931035 -515.94222 -515.94222 224.03216 -422.61947 492.23016 602.48581 -515.94222 0 931100 -515.94334 -515.94334 18.540082 7.6030461 18.124008 29.893192 -515.94334 0 931200 -515.94336 -515.94336 -1.1714588 -5.9394404 -4.2064768 6.6315408 -515.94336 0 931300 -515.94336 -515.94336 -1.7204791 -4.1374174 -3.5618317 2.5378118 -515.94336 0 931400 -515.94336 -515.94336 5.5743445 6.2628759 6.8262659 3.6338918 -515.94336 0 931500 -515.94336 -515.94336 -0.0741182 -0.058940222 -0.11914874 -0.044265634 -515.94336 0 931600 -515.94336 -515.94336 0.0019833066 0.010282437 0.0022362076 -0.006568725 -515.94336 0 931621 -515.94336 -515.94336 -0.0027328524 -0.0017650968 -0.0075371737 0.0011037135 -515.94336 0 Loop time of 0.709298 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.942216567 -515.943363862 -515.943363862 Force two-norm initial, final = 0.714403 6.20741e-06 Force max component initial, final = 0.475743 5.95138e-06 Final line search alpha, max atom move = 1 5.95138e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59404 | 0.59404 | 0.59404 | 0.0 | 83.75 Neigh | 0.037759 | 0.037759 | 0.037759 | 0.0 | 5.32 Comm | 0.020429 | 0.020429 | 0.020429 | 0.0 | 2.88 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.08 Other | | 0.05638 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931621 -515.88069 -515.88069 164.07876 -484.44414 371.35719 605.32323 -515.88069 0 931700 -515.88186 -515.88186 -2.9559143 -5.659893 -3.410677 0.20282705 -515.88186 0 931800 -515.88187 -515.88187 0.68305913 1.1369532 -1.0588228 1.9710469 -515.88187 0 931900 -515.88187 -515.88187 0.50632531 -0.52990149 0.90993401 1.1389434 -515.88187 0 932000 -515.88187 -515.88187 -0.081354392 -0.096348738 -0.074163663 -0.073550775 -515.88187 0 932100 -515.88187 -515.88187 -0.0053287065 0.010342228 0.0013774899 -0.027705837 -515.88187 0 932200 -515.88187 -515.88187 -0.0010173606 -0.013661049 0.040153556 -0.029544589 -515.88187 0 932286 -515.88187 -515.88187 -0.003410365 -0.011713081 -0.008737224 0.01021921 -515.88187 0 Loop time of 0.789059 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880688006 -515.88186842 -515.88186842 Force two-norm initial, final = 0.695526 1.4359e-05 Force max component initial, final = 0.478045 9.25322e-06 Final line search alpha, max atom move = 1 9.25322e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67774 | 0.67774 | 0.67774 | 0.0 | 85.89 Neigh | 0.024486 | 0.024486 | 0.024486 | 0.0 | 3.10 Comm | 0.022188 | 0.022188 | 0.022188 | 0.0 | 2.81 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.09 Other | | 0.06385 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932286 -515.82102 -515.82102 57.047373 -593.91928 234.64037 530.42103 -515.82102 0 932300 -515.8218 -515.8218 -85.01991 -111.24943 3.6529266 -147.46323 -515.8218 0 932400 -515.82194 -515.82194 1.3521993 2.6040938 -0.2379291 1.6904331 -515.82194 0 932500 -515.82194 -515.82194 1.1190381 0.95034544 0.3188646 2.0879041 -515.82194 0 932600 -515.82194 -515.82194 0.00016168614 -4.7020042e-05 0.00013793108 0.0003941474 -515.82194 0 932700 -515.82194 -515.82194 -0.000118091 -0.00013132375 -0.00013897541 -8.3973825e-05 -515.82194 0 932800 -515.82194 -515.82194 -1.7968883e-09 -5.4354909e-10 -2.5721946e-09 -2.2749211e-09 -515.82194 0 932836 -515.82194 -515.82194 2.8216778e-10 -3.3251443e-11 -2.9861289e-09 3.8658837e-09 -515.82194 0 Loop time of 0.653674 on 1 procs for 550 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.82102006 -515.821944145 -515.821944145 Force two-norm initial, final = 0.668831 7.2725e-12 Force max component initial, final = 0.469086 3.05288e-12 Final line search alpha, max atom move = 1 3.05288e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56402 | 0.56402 | 0.56402 | 0.0 | 86.28 Neigh | 0.017611 | 0.017611 | 0.017611 | 0.0 | 2.69 Comm | 0.018237 | 0.018237 | 0.018237 | 0.0 | 2.79 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.08 Other | | 0.05309 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932836 -515.76866 -515.76866 52.91385 -432.89468 151.23506 440.40116 -515.76866 0 932900 -515.76927 -515.76927 -1.6250093 -0.94485549 -2.0463358 -1.8838367 -515.76927 0 933000 -515.76928 -515.76928 0.05220116 -0.17850778 -0.091635918 0.42674718 -515.76928 0 933100 -515.76928 -515.76928 0.15327114 0.46267482 -0.043208339 0.04034693 -515.76928 0 933172 -515.76928 -515.76928 0.025719728 0.051045963 0.026026654 8.6567055e-05 -515.76928 0 Loop time of 0.399226 on 1 procs for 336 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.768657818 -515.769276805 -515.769276805 Force two-norm initial, final = 0.513723 5.42716e-05 Force max component initial, final = 0.347852 4.03273e-05 Final line search alpha, max atom move = 1 4.03273e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33594 | 0.33594 | 0.33594 | 0.0 | 84.15 Neigh | 0.020465 | 0.020465 | 0.020465 | 0.0 | 5.13 Comm | 0.011432 | 0.011432 | 0.011432 | 0.0 | 2.86 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.08 Other | | 0.03101 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933172 -515.72757 -515.72757 31.150895 -281.34125 56.1971 318.59684 -515.72757 0 933200 -515.72784 -515.72784 6.247289 8.5308364 -0.95449797 11.165529 -515.72784 0 933300 -515.72786 -515.72786 -0.37226363 0.023511307 -1.7316397 0.59133754 -515.72786 0 933400 -515.72786 -515.72786 1.0882098 0.71789799 2.4074305 0.13930094 -515.72786 0 933500 -515.72786 -515.72786 -0.43890307 -0.53467916 -0.23902603 -0.54300401 -515.72786 0 933600 -515.72786 -515.72786 -0.0031129335 -0.002882342 -0.0033356074 -0.0031208511 -515.72786 0 933698 -515.72786 -515.72786 1.6265982e-05 0.00013197715 -1.1372173e-05 -7.1807027e-05 -515.72786 0 Loop time of 0.610593 on 1 procs for 526 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.727574536 -515.727862226 -515.727862226 Force two-norm initial, final = 0.346467 1.66894e-07 Force max component initial, final = 0.251656 1.04261e-07 Final line search alpha, max atom move = 1 1.04261e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52325 | 0.52325 | 0.52325 | 0.0 | 85.69 Neigh | 0.020206 | 0.020206 | 0.020206 | 0.0 | 3.31 Comm | 0.017146 | 0.017146 | 0.017146 | 0.0 | 2.81 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.09 Other | | 0.04937 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933698 -515.70012 -515.70012 32.150183 -105.2833 -6.0082196 207.74207 -515.70012 0 933700 -515.70012 -515.70012 13.355515 24.333585 21.484984 -5.7520227 -515.70012 0 933800 -515.7002 -515.7002 0.31124237 -0.26522184 0.48275442 0.71619452 -515.7002 0 933900 -515.7002 -515.7002 0.28565397 0.83861591 -0.25717929 0.2755253 -515.7002 0 934000 -515.7002 -515.7002 0.50355542 1.0969291 0.82250981 -0.40877267 -515.7002 0 934100 -515.7002 -515.7002 -0.011116649 -0.039173957 0.089695776 -0.083871765 -515.7002 0 934200 -515.7002 -515.7002 -0.00087472341 -0.0014973646 0.0029876526 -0.0041144582 -515.7002 0 934300 -515.7002 -515.7002 -5.7112505e-05 -6.0470628e-05 3.558415e-05 -0.00014645104 -515.7002 0 934400 -515.7002 -515.7002 -8.0704762e-07 -9.4412354e-07 8.5401224e-08 -1.5624206e-06 -515.7002 0 934500 -515.7002 -515.7002 -4.0898117e-09 4.9530565e-09 -3.2981571e-08 1.5759079e-08 -515.7002 0 934507 -515.7002 -515.7002 -1.3542048e-08 -3.1094402e-08 -9.9466959e-09 4.1495331e-10 -515.7002 0 Loop time of 0.945179 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.700115306 -515.700197668 -515.700197668 Force two-norm initial, final = 0.187369 2.83294e-11 Force max component initial, final = 0.164098 2.45633e-11 Final line search alpha, max atom move = 1 2.45633e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82462 | 0.82462 | 0.82462 | 0.0 | 87.25 Neigh | 0.01446 | 0.01446 | 0.01446 | 0.0 | 1.53 Comm | 0.026209 | 0.026209 | 0.026209 | 0.0 | 2.77 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.09 Other | | 0.07885 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934507 -515.687 -515.687 60.049088 102.05961 -44.352883 122.44054 -515.687 0 934600 -515.68702 -515.68702 0.51017095 -2.2319872 0.87052435 2.8919757 -515.68702 0 934700 -515.68702 -515.68702 0.37375183 0.26040759 0.41284359 0.44800432 -515.68702 0 934800 -515.68702 -515.68702 -0.003143915 -0.010066881 -0.030627237 0.031262373 -515.68702 0 934900 -515.68702 -515.68702 -0.0052588726 -0.0083679952 -0.013162141 0.005753518 -515.68702 0 934951 -515.68702 -515.68702 0.00011270373 6.8848633e-05 0.00014758874 0.00012167382 -515.68702 0 Loop time of 0.503727 on 1 procs for 444 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.687001635 -515.687019032 -515.687019032 Force two-norm initial, final = 0.131361 1.60808e-07 Force max component initial, final = 0.0967196 1.16594e-07 Final line search alpha, max atom move = 1 1.16594e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44243 | 0.44243 | 0.44243 | 0.0 | 87.83 Neigh | 0.0056615 | 0.0056615 | 0.0056615 | 0.0 | 1.12 Comm | 0.013721 | 0.013721 | 0.013721 | 0.0 | 2.72 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.09 Other | | 0.04136 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934951 -515.68826 -515.68826 -9.0140241 187.72024 -81.116316 -133.646 -515.68826 0 935000 -515.6884 -515.6884 6.013346 -1.1956895 17.769467 1.4662599 -515.6884 0 935100 -515.6884 -515.6884 0.92197727 0.28340155 2.1628778 0.31965251 -515.6884 0 935200 -515.6884 -515.6884 1.2845476 3.3050552 -1.6907112 2.2392988 -515.6884 0 935300 -515.6884 -515.6884 -0.067861935 -0.2839424 -0.074741358 0.15509795 -515.6884 0 935400 -515.6884 -515.6884 -0.00068330383 0.0011505637 -0.00067605039 -0.0025244248 -515.6884 0 935500 -515.6884 -515.6884 1.6781743e-05 1.9847688e-06 4.5862554e-05 2.4979059e-06 -515.6884 0 935600 -515.6884 -515.6884 1.2870907e-07 -1.3696888e-07 -1.0475563e-07 6.2785171e-07 -515.6884 0 935666 -515.6884 -515.6884 -2.5540707e-08 -2.9511278e-08 -4.2239663e-08 -4.8711802e-09 -515.6884 0 Loop time of 0.829507 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688256111 -515.68840298 -515.68840298 Force two-norm initial, final = 0.200142 6.46512e-11 Force max component initial, final = 0.148291 3.33682e-11 Final line search alpha, max atom move = 1 3.33682e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72336 | 0.72336 | 0.72336 | 0.0 | 87.20 Neigh | 0.01437 | 0.01437 | 0.01437 | 0.0 | 1.73 Comm | 0.022724 | 0.022724 | 0.022724 | 0.0 | 2.74 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.08 Other | | 0.06823 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935666 -515.70429 -515.70429 -47.65704 262.59044 -115.28591 -290.27565 -515.70429 0 935700 -515.70469 -515.70469 -20.319215 36.37263 -21.429761 -75.900514 -515.70469 0 935800 -515.70478 -515.70478 2.8666323 -0.20913173 1.532966 7.2760625 -515.70478 0 935900 -515.70478 -515.70478 0.63351309 0.7531402 0.63577734 0.51162173 -515.70478 0 936000 -515.70478 -515.70478 -0.16456459 -0.19798924 -0.12250427 -0.17320025 -515.70478 0 936100 -515.70478 -515.70478 -0.18619179 -1.1796629 -0.28112198 0.90220947 -515.70478 0 936200 -515.70478 -515.70478 -0.080064677 -0.081611982 -0.06115165 -0.097430399 -515.70478 0 936300 -515.70478 -515.70478 -0.077345358 0.030193992 -0.15326905 -0.10896102 -515.70478 0 936400 -515.70478 -515.70478 -0.035198409 -0.24703953 0.027695876 0.11374842 -515.70478 0 936445 -515.70478 -515.70478 0.0019833039 0.0014801648 0.0014456765 0.0030240704 -515.70478 0 Loop time of 0.906484 on 1 procs for 779 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704292021 -515.704781345 -515.704781345 Force two-norm initial, final = 0.334243 3.76428e-06 Force max component initial, final = 0.229303 2.38907e-06 Final line search alpha, max atom move = 1 2.38907e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77283 | 0.77283 | 0.77283 | 0.0 | 85.26 Neigh | 0.03541 | 0.03541 | 0.03541 | 0.0 | 3.91 Comm | 0.025445 | 0.025445 | 0.025445 | 0.0 | 2.81 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.03 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.09 Other | | 0.07173 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936445 -515.7345 -515.7345 -60.346903 448.4532 -163.41235 -466.08156 -515.7345 0 936500 -515.7353 -515.7353 -16.521151 -36.394634 -8.8276079 -4.3412111 -515.7353 0 936600 -515.73534 -515.73534 -0.10967986 -0.087866904 -0.29255698 0.051384299 -515.73534 0 936700 -515.73535 -515.73535 0.34804058 1.0321865 0.15425221 -0.142317 -515.73535 0 936800 -515.73535 -515.73535 0.014808005 0.014928495 0.01432372 0.015171799 -515.73535 0 936900 -515.73535 -515.73535 2.5850802e-05 -8.9629131e-05 9.4253706e-05 7.2927833e-05 -515.73535 0 937000 -515.73535 -515.73535 7.3930272e-07 -2.0588172e-06 3.2525102e-06 1.0242151e-06 -515.73535 0 937034 -515.73535 -515.73535 1.8896591e-07 2.6869803e-07 1.2804582e-07 1.7015387e-07 -515.73535 0 Loop time of 0.683581 on 1 procs for 589 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.734504249 -515.735345353 -515.735345353 Force two-norm initial, final = 0.539626 4.30251e-10 Force max component initial, final = 0.368146 2.1218e-10 Final line search alpha, max atom move = 1 2.1218e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57322 | 0.57322 | 0.57322 | 0.0 | 83.86 Neigh | 0.036898 | 0.036898 | 0.036898 | 0.0 | 5.40 Comm | 0.019851 | 0.019851 | 0.019851 | 0.0 | 2.90 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.08 Other | | 0.05296 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 73 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937034 -515.77464 -515.77464 -69.604868 600.43567 -227.75619 -581.49408 -515.77464 0 937100 -515.77579 -515.77579 -0.96100634 12.01049 14.852763 -29.746272 -515.77579 0 937200 -515.77585 -515.77585 0.2356648 0.048962771 -0.033004915 0.69103654 -515.77585 0 937300 -515.77585 -515.77585 -0.38483691 -0.28020097 -0.56314315 -0.31116662 -515.77585 0 937400 -515.77585 -515.77585 -0.074645371 -0.062482715 -0.076878506 -0.084574891 -515.77585 0 937500 -515.77585 -515.77585 -0.25438146 -0.35155789 0.023806269 -0.43539276 -515.77585 0 937600 -515.77585 -515.77585 -0.014888165 -0.022024181 -0.028005366 0.0053650521 -515.77585 0 937700 -515.77585 -515.77585 -0.0013009912 -0.00045048068 -0.0006758239 -0.002776669 -515.77585 0 937800 -515.77585 -515.77585 1.9828852e-07 -2.0332082e-05 -4.602909e-07 2.1387239e-05 -515.77585 0 937900 -515.77585 -515.77585 3.9723938e-09 6.675989e-09 -3.1442769e-09 8.3854692e-09 -515.77585 0 937946 -515.77585 -515.77585 2.2689077e-09 3.0396835e-09 -8.0772423e-10 4.5747638e-09 -515.77585 0 Loop time of 1.10909 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.774638612 -515.775847815 -515.775847815 Force two-norm initial, final = 0.697207 5.01143e-12 Force max component initial, final = 0.474223 3.61379e-12 Final line search alpha, max atom move = 1 3.61379e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9461 | 0.9461 | 0.9461 | 0.0 | 85.30 Neigh | 0.040231 | 0.040231 | 0.040231 | 0.0 | 3.63 Comm | 0.031391 | 0.031391 | 0.031391 | 0.0 | 2.83 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.08 Other | | 0.09029 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937946 -515.81939 -515.81939 -98.541941 522.58028 -321.53535 -496.67075 -515.81939 0 938000 -515.82045 -515.82045 32.683419 28.871888 42.042175 27.136194 -515.82045 0 938100 -515.82052 -515.82052 0.03808847 6.8543456 -1.7556402 -4.98444 -515.82052 0 938200 -515.82052 -515.82052 1.293857 0.60309554 2.673871 0.60460441 -515.82052 0 938300 -515.82052 -515.82052 -0.011382477 -0.011062761 -0.011971472 -0.0111132 -515.82052 0 938400 -515.82052 -515.82052 3.1827217e-05 3.1878355e-06 6.9099695e-05 2.3194119e-05 -515.82052 0 938500 -515.82052 -515.82052 3.310765e-08 -5.0664923e-08 -1.0378441e-07 2.5377228e-07 -515.82052 0 938600 -515.82052 -515.82052 -3.2878273e-08 -3.8291691e-08 -4.7057043e-08 -1.3286084e-08 -515.82052 0 938657 -515.82052 -515.82052 -1.7947383e-09 -2.0300304e-09 -1.910303e-09 -1.4438814e-09 -515.82052 0 Loop time of 0.862555 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.819385677 -515.820522142 -515.820522142 Force two-norm initial, final = 0.638441 2.9861e-12 Force max component initial, final = 0.41268 1.6025e-12 Final line search alpha, max atom move = 1 1.6025e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7167 | 0.7167 | 0.7167 | 0.0 | 83.09 Neigh | 0.051587 | 0.051587 | 0.051587 | 0.0 | 5.98 Comm | 0.025684 | 0.025684 | 0.025684 | 0.0 | 2.98 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.08 Other | | 0.06777 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938657 -515.86035 -515.86035 -45.629945 588.94496 -386.39234 -339.44245 -515.86035 0 938700 -515.86102 -515.86102 -2.8618686 -15.954411 -2.8318301 10.200636 -515.86102 0 938800 -515.86108 -515.86108 -1.2504145 -2.2658971 -0.73888629 -0.74646019 -515.86108 0 938900 -515.86108 -515.86108 0.20233942 0.29976707 0.29400011 0.013251091 -515.86108 0 939000 -515.86108 -515.86108 -0.12319163 0.14728753 -0.22393258 -0.29292982 -515.86108 0 939100 -515.86108 -515.86108 -0.090360286 -0.28194717 0.0098953808 0.00097092939 -515.86108 0 939200 -515.86108 -515.86108 0.012540768 0.017819885 0.011673976 0.0081284445 -515.86108 0 939251 -515.86108 -515.86108 0.0033201642 2.9529516e-05 0.0055040519 0.0044269111 -515.86108 0 Loop time of 0.717158 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.86034821 -515.861081006 -515.861081006 Force two-norm initial, final = 0.627954 6.74256e-06 Force max component initial, final = 0.465025 4.3464e-06 Final line search alpha, max atom move = 1 4.3464e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60779 | 0.60779 | 0.60779 | 0.0 | 84.75 Neigh | 0.030202 | 0.030202 | 0.030202 | 0.0 | 4.21 Comm | 0.020463 | 0.020463 | 0.020463 | 0.0 | 2.85 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.08 Other | | 0.058 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939251 -515.8857 -515.8857 14.070812 623.01168 -430.91863 -149.88062 -515.8857 0 939300 -515.886 -515.886 -4.0679816 7.3710443 -19.838916 0.26392678 -515.886 0 939400 -515.88601 -515.88601 -0.17102577 -0.032794588 -0.32211402 -0.1581687 -515.88601 0 939500 -515.88601 -515.88601 0.19916433 0.047552206 0.17449756 0.37544324 -515.88601 0 939600 -515.88601 -515.88601 0.043329572 0.057283757 0.00019471301 0.072510246 -515.88601 0 939700 -515.88601 -515.88601 -0.063188864 -0.015916148 -0.027376149 -0.14627429 -515.88601 0 939800 -515.88601 -515.88601 -0.007486229 -0.00023893131 -0.010923758 -0.011295998 -515.88601 0 939900 -515.88601 -515.88601 -0.021727268 -0.0087240756 -0.05236723 -0.0040904987 -515.88601 0 940000 -515.88601 -515.88601 -0.0021989143 -0.002112938 -0.0023902944 -0.0020935104 -515.88601 0 940100 -515.88601 -515.88601 1.3557103e-05 -0.00015930401 3.0882954e-05 0.00016909237 -515.88601 0 940200 -515.88601 -515.88601 3.7953913e-05 1.1538625e-05 3.2283691e-05 7.0039424e-05 -515.88601 0 940300 -515.88601 -515.88601 2.3937909e-07 1.5989937e-07 5.171792e-07 4.1058695e-08 -515.88601 0 940361 -515.88601 -515.88601 2.6741057e-07 3.0115294e-07 2.067021e-07 2.9437667e-07 -515.88601 0 Loop time of 1.26469 on 1 procs for 1110 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885703578 -515.886011034 -515.886011034 Force two-norm initial, final = 0.613398 3.70955e-10 Force max component initial, final = 0.491888 2.37694e-10 Final line search alpha, max atom move = 1 2.37694e-10 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.107 | 1.107 | 1.107 | 0.0 | 87.53 Neigh | 0.016804 | 0.016804 | 0.016804 | 0.0 | 1.33 Comm | 0.034684 | 0.034684 | 0.034684 | 0.0 | 2.74 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.09 Other | | 0.1049 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940361 -515.88497 -515.88497 8.7547331 483.03924 -473.62922 16.854176 -515.88497 0 940400 -515.88507 -515.88507 -0.47351373 -0.40082494 0.89959208 -1.9193083 -515.88507 0 940500 -515.88507 -515.88507 0.25570074 0.7686397 -0.33065496 0.32911748 -515.88507 0 940600 -515.88507 -515.88507 0.22941723 0.34929021 0.080722385 0.25823909 -515.88507 0 940700 -515.88507 -515.88507 -0.42607214 -0.45895021 -0.4735455 -0.34572072 -515.88507 0 940800 -515.88507 -515.88507 0.0027455866 0.0061624074 0.0072918148 -0.0052174624 -515.88507 0 940900 -515.88507 -515.88507 -7.0085412e-05 0.00097258688 9.5929588e-05 -0.0012787727 -515.88507 0 940993 -515.88507 -515.88507 2.2670424e-06 -4.0781199e-05 -5.3494564e-06 5.2931783e-05 -515.88507 0 Loop time of 0.714333 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.884968614 -515.885071309 -515.885071309 Force two-norm initial, final = 0.534643 5.34293e-08 Force max component initial, final = 0.381367 4.17905e-08 Final line search alpha, max atom move = 1 4.17905e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63442 | 0.63442 | 0.63442 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019311 | 0.019311 | 0.019311 | 0.0 | 2.70 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.09 Other | | 0.05984 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940993 -515.85127 -515.85127 5.3431437 279.10564 -498.86149 235.78527 -515.85127 0 941000 -515.85164 -515.85164 -4.1980854 48.572096 -5.6082771 -55.558075 -515.85164 0 941100 -515.85174 -515.85174 -1.0001337 0.86683657 -0.84064118 -3.0265964 -515.85174 0 941200 -515.85174 -515.85174 0.97784726 0.77752517 1.0515248 1.1044918 -515.85174 0 941300 -515.85174 -515.85174 -0.0040590848 0.034518334 -0.092877509 0.04618192 -515.85174 0 941400 -515.85174 -515.85174 -0.00055849432 -0.00015141367 -0.00063664707 -0.00088742223 -515.85174 0 941500 -515.85174 -515.85174 -8.7598314e-06 -3.7994672e-06 -1.5108512e-05 -7.3715148e-06 -515.85174 0 941536 -515.85174 -515.85174 -1.6030772e-06 2.100262e-07 -1.9884523e-06 -3.0308055e-06 -515.85174 0 Loop time of 0.647786 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851271115 -515.851739243 -515.851739243 Force two-norm initial, final = 0.497689 2.90266e-09 Force max component initial, final = 0.393861 2.39266e-09 Final line search alpha, max atom move = 1 2.39266e-09 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56432 | 0.56432 | 0.56432 | 0.0 | 87.11 Neigh | 0.011645 | 0.011645 | 0.011645 | 0.0 | 1.80 Comm | 0.017685 | 0.017685 | 0.017685 | 0.0 | 2.73 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.08 Other | | 0.05347 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25218 ave 25218 max 25218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25218 Ave neighs/atom = 217.397 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941536 -515.78297 -515.78297 122.37284 152.05172 -452.10826 667.17505 -515.78297 0 941600 -515.78503 -515.78503 3.964091 6.0929602 3.5727318 2.2265811 -515.78503 0 941700 -515.78508 -515.78508 -0.72184214 0.048362075 -1.107905 -1.1059835 -515.78508 0 941800 -515.78509 -515.78509 -0.54722645 0.74206055 -1.4200283 -0.96371156 -515.78509 0 941900 -515.78509 -515.78509 -0.38917969 1.1077654 -0.93384903 -1.3414554 -515.78509 0 942000 -515.78509 -515.78509 -0.03869186 0.012207311 -0.079720583 -0.048562309 -515.78509 0 942100 -515.78509 -515.78509 -0.012532756 -0.012584679 -0.0089472512 -0.016066339 -515.78509 0 942200 -515.78509 -515.78509 0.0031841525 0.0033203198 0.0026385019 0.0035936359 -515.78509 0 942273 -515.78509 -515.78509 -1.1034192e-05 -1.6331088e-06 -1.755577e-05 -1.3913698e-05 -515.78509 0 Loop time of 0.907607 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.782971181 -515.785086916 -515.785086916 Force two-norm initial, final = 0.678905 1.00851e-07 Force max component initial, final = 0.526768 2.1436e-08 Final line search alpha, max atom move = 1 2.1436e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77388 | 0.77388 | 0.77388 | 0.0 | 85.27 Neigh | 0.03334 | 0.03334 | 0.03334 | 0.0 | 3.67 Comm | 0.025723 | 0.025723 | 0.025723 | 0.0 | 2.83 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.09 Other | | 0.07373 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942273 -515.6866 -515.6866 237.0411 -32.612407 -392.90857 1136.6443 -515.6866 0 942300 -515.69103 -515.69103 37.182532 58.491896 36.9385 16.117199 -515.69103 0 942400 -515.69143 -515.69143 3.3064563 2.5385008 -8.8364831 16.217351 -515.69143 0 942500 -515.69144 -515.69144 5.1303176 17.706667 -5.4592326 3.1435183 -515.69144 0 942600 -515.69144 -515.69144 -0.02942477 -0.045446316 0.051263522 -0.094091517 -515.69144 0 942700 -515.69144 -515.69144 7.3459735e-06 -0.00011837627 7.2705856e-05 6.7708337e-05 -515.69144 0 942800 -515.69144 -515.69144 -4.7466564e-07 1.903467e-06 2.7308038e-05 -3.0635502e-05 -515.69144 0 942900 -515.69144 -515.69144 -4.6383452e-10 1.3920014e-09 -2.0451451e-08 1.7667946e-08 -515.69144 0 942919 -515.69144 -515.69144 1.0277544e-07 8.3283058e-08 1.041484e-07 1.2089488e-07 -515.69144 0 Loop time of 0.8054 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.686596042 -515.691443062 -515.691443062 Force two-norm initial, final = 0.998176 1.43848e-10 Force max component initial, final = 0.897591 9.54463e-11 Final line search alpha, max atom move = 1 9.54463e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66745 | 0.66745 | 0.66745 | 0.0 | 82.87 Neigh | 0.049778 | 0.049778 | 0.049778 | 0.0 | 6.18 Comm | 0.02375 | 0.02375 | 0.02375 | 0.0 | 2.95 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.09 Other | | 0.06356 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942919 -515.57257 -515.57257 317.8104 -92.983991 -296.17708 1342.5923 -515.57257 0 943000 -515.58001 -515.58001 3.9626488 5.001523 4.6414877 2.2449356 -515.58001 0 943100 -515.58003 -515.58003 4.005876 0.74573598 5.9314279 5.3404642 -515.58003 0 943200 -515.58003 -515.58003 -1.0987161 -1.1290412 -5.1605622 2.9934552 -515.58003 0 943300 -515.58003 -515.58003 1.9303927 2.9267768 3.2274283 -0.36302705 -515.58003 0 943400 -515.58003 -515.58003 -0.16024674 1.3506655 -0.35257302 -1.4788327 -515.58003 0 943500 -515.58003 -515.58003 -0.54507129 -0.6375191 0.2914012 -1.289096 -515.58003 0 943600 -515.58003 -515.58003 -0.64714056 -0.94355353 -0.68622804 -0.31164011 -515.58003 0 943700 -515.58003 -515.58003 0.0027773423 -0.16419038 0.083779175 0.088743234 -515.58003 0 943800 -515.58003 -515.58003 0.000226522 0.00025406599 7.3163422e-05 0.00035233657 -515.58003 0 943900 -515.58003 -515.58003 2.5870964e-05 3.5844829e-05 2.4810147e-05 1.6957915e-05 -515.58003 0 944000 -515.58003 -515.58003 -1.1676267e-05 -5.1668214e-05 3.1705953e-05 -1.506654e-05 -515.58003 0 944098 -515.58003 -515.58003 -7.3630215e-09 -5.9430094e-09 -3.3355664e-09 -1.2810489e-08 -515.58003 0 Loop time of 1.37243 on 1 procs for 1179 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.572574378 -515.580032699 -515.580032699 Force two-norm initial, final = 1.15529 1.25506e-11 Force max component initial, final = 1.06052 1.01167e-11 Final line search alpha, max atom move = 1 1.01167e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.191 | 1.191 | 1.191 | 0.0 | 86.78 Neigh | 0.030926 | 0.030926 | 0.030926 | 0.0 | 2.25 Comm | 0.037874 | 0.037874 | 0.037874 | 0.0 | 2.76 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.08 Other | | 0.1112 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944098 -515.45097 -515.45097 429.35526 -59.862916 -235.98883 1583.9175 -515.45097 0 944100 -515.45151 -515.45151 106.28733 265.98732 323.94307 -271.0684 -515.45151 0 944200 -515.46049 -515.46049 -6.8416003 -5.7348751 5.2917249 -20.081651 -515.46049 0 944300 -515.46054 -515.46054 -8.2386701 -10.239388 -5.5210897 -8.9555322 -515.46054 0 944400 -515.46054 -515.46054 -0.33110736 -4.9930941 3.2221022 0.77766985 -515.46054 0 944500 -515.46054 -515.46054 -1.2477578 -1.2915821 -0.74297367 -1.7087177 -515.46054 0 944600 -515.46054 -515.46054 -0.34557153 -0.16216415 -0.29804125 -0.57650919 -515.46054 0 944700 -515.46054 -515.46054 -0.10913549 -0.14719973 0.028305953 -0.20851268 -515.46054 0 944800 -515.46054 -515.46054 0.018410206 0.023690766 0.0080737978 0.023466053 -515.46054 0 944900 -515.46054 -515.46054 -0.00057980108 -0.0006264145 -0.00085958301 -0.00025340572 -515.46054 0 945000 -515.46054 -515.46054 8.8310929e-08 6.663212e-07 1.4718994e-06 -1.8732878e-06 -515.46054 0 945100 -515.46054 -515.46054 -7.9690371e-09 2.858716e-08 -5.0579756e-08 -1.9145156e-09 -515.46054 0 945197 -515.46054 -515.46054 7.4282805e-09 -7.1135574e-09 2.7585092e-08 1.8133068e-09 -515.46054 0 Loop time of 1.33735 on 1 procs for 1099 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.45096728 -515.460543038 -515.460543038 Force two-norm initial, final = 1.34239 2.29354e-11 Force max component initial, final = 1.25157 2.18078e-11 Final line search alpha, max atom move = 1 2.18078e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1351 | 1.1351 | 1.1351 | 0.0 | 84.88 Neigh | 0.053954 | 0.053954 | 0.053954 | 0.0 | 4.03 Comm | 0.038188 | 0.038188 | 0.038188 | 0.0 | 2.86 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.08 Other | | 0.1088 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 107 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945197 -515.33071 -515.33071 474.23954 -141.6711 -152.7245 1717.1142 -515.33071 0 945200 -515.33328 -515.33328 803.81582 -52.382405 -272.56721 2736.3971 -515.33328 0 945300 -515.34149 -515.34149 10.971018 -26.624454 53.408089 6.1294193 -515.34149 0 945400 -515.34153 -515.34153 1.8200897 1.7518003 1.4106627 2.2978061 -515.34153 0 945500 -515.34153 -515.34153 -0.74398857 -1.0170812 -1.7672967 0.5524122 -515.34153 0 945600 -515.34153 -515.34153 -0.02258752 -0.053273192 -0.01943893 0.0049495616 -515.34153 0 945700 -515.34153 -515.34153 -0.087012612 -0.38808704 -0.035107311 0.16215652 -515.34153 0 945800 -515.34153 -515.34153 0.020168469 0.012583766 -0.0073164203 0.055238062 -515.34153 0 945900 -515.34153 -515.34153 0.04057953 0.019509893 0.059328705 0.042899992 -515.34153 0 946000 -515.34153 -515.34153 -2.5652239e-05 -2.5145602e-05 -4.4679443e-05 -7.1316735e-06 -515.34153 0 946015 -515.34153 -515.34153 -4.2555154e-05 -0.00016980083 2.1805313e-05 2.033005e-05 -515.34153 0 Loop time of 0.990272 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.330711989 -515.341532482 -515.341532482 Force two-norm initial, final = 1.44562 1.76221e-07 Force max component initial, final = 1.3574 1.34319e-07 Final line search alpha, max atom move = 1 1.34319e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82332 | 0.82332 | 0.82332 | 0.0 | 83.14 Neigh | 0.058486 | 0.058486 | 0.058486 | 0.0 | 5.91 Comm | 0.029562 | 0.029562 | 0.029562 | 0.0 | 2.99 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.08 Other | | 0.0779 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946015 -515.2192 -515.2192 478.55128 -178.62146 -105.34469 1719.62 -515.2192 0 946100 -515.22949 -515.22949 -5.0222285 -7.5535134 -1.2480178 -6.2651544 -515.22949 0 946200 -515.22957 -515.22957 6.9367046 4.761765 5.7118503 10.336498 -515.22957 0 946300 -515.22957 -515.22957 -0.51306402 0.19098425 -0.88035633 -0.84981997 -515.22957 0 946400 -515.22957 -515.22957 0.21986675 0.35950881 0.034556112 0.26553533 -515.22957 0 946500 -515.22957 -515.22957 0.15560371 0.27108539 0.22285951 -0.027133756 -515.22957 0 946600 -515.22957 -515.22957 0.091079304 0.14812009 0.031510708 0.093607119 -515.22957 0 946700 -515.22957 -515.22957 0.040065847 0.028574697 0.047440716 0.044182127 -515.22957 0 946800 -515.22957 -515.22957 -0.12633678 -0.064584052 -0.2004585 -0.1139678 -515.22957 0 946866 -515.22957 -515.22957 -0.0051923992 -0.0095131194 -0.0046318588 -0.0014322193 -515.22957 0 Loop time of 1.01279 on 1 procs for 851 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.219204526 -515.22957382 -515.22957382 Force two-norm initial, final = 1.44595 1.70977e-05 Force max component initial, final = 1.36005 7.52873e-06 Final line search alpha, max atom move = 1 7.52873e-06 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85311 | 0.85311 | 0.85311 | 0.0 | 84.23 Neigh | 0.049371 | 0.049371 | 0.049371 | 0.0 | 4.87 Comm | 0.029131 | 0.029131 | 0.029131 | 0.0 | 2.88 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.08 Other | | 0.08019 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946866 -515.11988 -515.11988 505.43437 -80.808182 -94.682453 1691.7937 -515.11988 0 946900 -515.12836 -515.12836 -14.702383 -22.298909 -18.353934 -3.4543069 -515.12836 0 947000 -515.12877 -515.12877 4.9244408 -5.8122179 -2.9473264 23.532867 -515.12877 0 947100 -515.12877 -515.12877 0.48516158 0.046479878 -0.68721396 2.0962188 -515.12877 0 947200 -515.12877 -515.12877 0.2481642 0.23229909 0.44188283 0.070310671 -515.12877 0 947300 -515.12877 -515.12877 0.10735026 0.033102782 0.062119507 0.22682848 -515.12877 0 947400 -515.12877 -515.12877 0.022661813 0.014749075 0.030158523 0.02307784 -515.12877 0 947500 -515.12877 -515.12877 0.071407885 0.04020052 0.10474066 0.069282473 -515.12877 0 947532 -515.12877 -515.12877 0.01614741 0.013118293 0.018658258 0.01666568 -515.12877 0 Loop time of 0.786821 on 1 procs for 666 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.119881117 -515.12877423 -515.12877423 Force two-norm initial, final = 1.41281 2.42802e-05 Force max component initial, final = 1.33867 1.47697e-05 Final line search alpha, max atom move = 1 1.47697e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64819 | 0.64819 | 0.64819 | 0.0 | 82.38 Neigh | 0.054894 | 0.054894 | 0.054894 | 0.0 | 6.98 Comm | 0.023311 | 0.023311 | 0.023311 | 0.0 | 2.96 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.08 Other | | 0.05965 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 103 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947532 -515.13747 -515.13747 -71.099448 -20.867284 2.3452684 -194.77633 -515.13747 0 947600 -515.13755 -515.13755 1.2938819 -0.90482644 -2.180726 6.9671983 -515.13755 0 947700 -515.13755 -515.13755 0.36589477 0.44698619 -1.7206241 2.3713222 -515.13755 0 947800 -515.13755 -515.13755 1.2558017 0.7562504 0.72894204 2.2822127 -515.13755 0 947900 -515.13755 -515.13755 0.0063092741 -0.052367491 -0.069988164 0.14128348 -515.13755 0 948000 -515.13755 -515.13755 -0.042999123 -0.042121476 -0.087674308 0.00079841531 -515.13755 0 948100 -515.13755 -515.13755 0.0032973691 -0.017619497 0.02445708 0.0030545242 -515.13755 0 948200 -515.13755 -515.13755 -0.0058205828 -0.0084036877 0.0063389353 -0.015396996 -515.13755 0 948300 -515.13755 -515.13755 -3.5293108e-06 1.5068542e-05 -2.7241143e-05 1.5846683e-06 -515.13755 0 948354 -515.13755 -515.13755 -1.7936828e-06 -2.9091897e-06 -1.9535176e-06 -5.1834103e-07 -515.13755 0 Loop time of 0.954851 on 1 procs for 822 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.137467858 -515.137548286 -515.137548286 Force two-norm initial, final = 0.159133 5.915e-09 Force max component initial, final = 0.154183 2.30277e-09 Final line search alpha, max atom move = 1 2.30277e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83813 | 0.83813 | 0.83813 | 0.0 | 87.78 Neigh | 0.0096593 | 0.0096593 | 0.0096593 | 0.0 | 1.01 Comm | 0.026308 | 0.026308 | 0.026308 | 0.0 | 2.76 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.09 Other | | 0.07971 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25069 ave 25069 max 25069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25069 Ave neighs/atom = 216.112 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948354 -515.04266 -515.04266 427.12135 -114.661 -111.06104 1507.0861 -515.04266 0 948400 -515.04953 -515.04953 134.101 74.043573 212.92998 115.32945 -515.04953 0 948500 -515.04969 -515.04969 -8.1339337 -10.914513 -7.9185788 -5.5687091 -515.04969 0 948600 -515.04969 -515.04969 0.85183077 2.8681205 2.7835833 -3.0962114 -515.04969 0 948680 -515.04969 -515.04969 0.067750053 0.082230168 0.092171732 0.02884826 -515.04969 0 Loop time of 0.403462 on 1 procs for 326 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.042661419 -515.04969328 -515.04969328 Force two-norm initial, final = 1.26392 0.000112038 Force max component initial, final = 1.19293 7.29829e-05 Final line search alpha, max atom move = 1 7.29829e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33366 | 0.33366 | 0.33366 | 0.0 | 82.70 Neigh | 0.025262 | 0.025262 | 0.025262 | 0.0 | 6.26 Comm | 0.011903 | 0.011903 | 0.011903 | 0.0 | 2.95 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.08 Other | | 0.03226 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 49 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948680 -514.96864 -514.96864 291.21338 -344.79867 -94.186986 1312.6258 -514.96864 0 948700 -514.97339 -514.97339 -69.848373 -11.421491 -86.676996 -111.44663 -514.97339 0 948800 -514.97382 -514.97382 -0.59893762 -3.1961914 0.13170562 1.2676729 -514.97382 0 948900 -514.97383 -514.97383 -0.91734038 -4.0955442 -1.1044361 2.4479592 -514.97383 0 949000 -514.97383 -514.97383 -0.0030858877 -0.63851361 1.7925872 -1.1633313 -514.97383 0 949089 -514.97383 -514.97383 -0.0061001237 -0.023710129 -0.020119263 0.02552902 -514.97383 0 Loop time of 0.496713 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.968637068 -514.97382604 -514.97382604 Force two-norm initial, final = 1.13101 8.52744e-05 Force max component initial, final = 1.03935 2.31604e-05 Final line search alpha, max atom move = 1 2.31604e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41093 | 0.41093 | 0.41093 | 0.0 | 82.73 Neigh | 0.031355 | 0.031355 | 0.031355 | 0.0 | 6.31 Comm | 0.014692 | 0.014692 | 0.014692 | 0.0 | 2.96 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.09 Other | | 0.03922 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949089 -514.9051 -514.9051 228.61904 -307.40857 -106.61208 1099.8778 -514.9051 0 949100 -514.90829 -514.90829 37.016571 1.8791048 83.50628 25.664329 -514.90829 0 949200 -514.90883 -514.90883 3.3910171 -5.1519925 0.19642663 15.128617 -514.90883 0 949300 -514.90883 -514.90883 -1.8599585 -2.3260068 -1.9128936 -1.3409751 -514.90883 0 949400 -514.90883 -514.90883 -0.1649177 -0.70996632 0.67199627 -0.45678305 -514.90883 0 949500 -514.90883 -514.90883 -0.060772813 0.7965531 -0.2435212 -0.73535034 -514.90883 0 949600 -514.90883 -514.90883 0.13031157 0.12531092 0.036960503 0.22866329 -514.90883 0 949700 -514.90883 -514.90883 0.0049359554 0.072099019 -0.028423563 -0.02886759 -514.90883 0 949764 -514.90883 -514.90883 0.012031162 0.07435603 -0.1349496 0.096687056 -514.90883 0 Loop time of 0.802108 on 1 procs for 675 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.905104569 -514.908834879 -514.908834879 Force two-norm initial, final = 0.954684 0.000156645 Force max component initial, final = 0.871082 0.000106897 Final line search alpha, max atom move = 1 0.000106897 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68379 | 0.68379 | 0.68379 | 0.0 | 85.25 Neigh | 0.028233 | 0.028233 | 0.028233 | 0.0 | 3.52 Comm | 0.023078 | 0.023078 | 0.023078 | 0.0 | 2.88 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.09 Other | | 0.06615 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949764 -514.8528 -514.8528 178.13875 -251.27287 -104.12143 889.81055 -514.8528 0 949800 -514.85515 -514.85515 -6.2909667 -0.54936757 6.1432196 -24.466752 -514.85515 0 949900 -514.85528 -514.85528 -0.011844364 1.1067966 0.068474124 -1.2108038 -514.85528 0 950000 -514.85528 -514.85528 1.0626139 1.860652 0.86461523 0.4625745 -514.85528 0 950100 -514.85528 -514.85528 0.60322454 0.91947492 0.082004473 0.80819423 -514.85528 0 950200 -514.85528 -514.85528 -9.721946e-05 0.0020942457 0.0028987216 -0.0052846257 -514.85528 0 950224 -514.85528 -514.85528 -0.0033863644 -0.0044889683 -0.0020088199 -0.0036613051 -514.85528 0 Loop time of 0.544894 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.852798842 -514.855280462 -514.855280462 Force two-norm initial, final = 0.775008 4.91576e-06 Force max component initial, final = 0.704842 3.55668e-06 Final line search alpha, max atom move = 1 3.55668e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4537 | 0.4537 | 0.4537 | 0.0 | 83.26 Neigh | 0.031035 | 0.031035 | 0.031035 | 0.0 | 5.70 Comm | 0.016219 | 0.016219 | 0.016219 | 0.0 | 2.98 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.08 Other | | 0.04336 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950224 -514.81252 -514.81252 142.3029 -179.25933 -84.547826 690.71587 -514.81252 0 950300 -514.81399 -514.81399 6.5367022 13.239195 6.8192591 -0.44834785 -514.81399 0 950400 -514.81401 -514.81401 -0.2529873 -2.7177175 0.24585102 1.7129046 -514.81401 0 950500 -514.81401 -514.81401 -0.13061222 -0.045868757 -0.13321339 -0.21275453 -514.81401 0 950600 -514.81401 -514.81401 -0.0018519818 -0.0016641323 -0.00027396767 -0.0036178456 -514.81401 0 950700 -514.81401 -514.81401 1.5850334e-08 -9.1849293e-08 -1.6140079e-07 3.0080108e-07 -514.81401 0 950735 -514.81401 -514.81401 -5.272107e-09 -4.1255178e-09 -7.6069781e-09 -4.0838252e-09 -514.81401 0 Loop time of 0.611142 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.812522857 -514.814006626 -514.814006626 Force two-norm initial, final = 0.598498 5.53113e-11 Force max component initial, final = 0.547217 1.23577e-11 Final line search alpha, max atom move = 1 1.23577e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50924 | 0.50924 | 0.50924 | 0.0 | 83.33 Neigh | 0.034067 | 0.034067 | 0.034067 | 0.0 | 5.57 Comm | 0.017997 | 0.017997 | 0.017997 | 0.0 | 2.94 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.08 Other | | 0.04923 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950735 -514.78467 -514.78467 100.05104 -109.09063 -69.972316 479.21605 -514.78467 0 950800 -514.78538 -514.78538 -15.357725 -1.3432906 -16.789428 -27.940458 -514.78538 0 950900 -514.78539 -514.78539 -0.86743843 -1.4186355 -0.5991634 -0.58451639 -514.78539 0 951000 -514.78539 -514.78539 -0.3610491 -0.52154936 0.56846859 -1.1300665 -514.78539 0 951100 -514.78539 -514.78539 -0.59124576 -0.37393718 -0.84504929 -0.55475082 -514.78539 0 951200 -514.78539 -514.78539 0.038122435 0.031897102 0.053999655 0.028470547 -514.78539 0 951300 -514.78539 -514.78539 7.8712997e-05 7.4832299e-05 8.9494634e-05 7.181206e-05 -514.78539 0 951400 -514.78539 -514.78539 2.9969036e-08 5.8606944e-08 -5.8979156e-08 9.027932e-08 -514.78539 0 951500 -514.78539 -514.78539 -1.6230832e-08 1.0222818e-07 -1.3369239e-07 -1.7228284e-08 -514.78539 0 951600 -514.78539 -514.78539 -3.1103738e-09 -3.4157928e-09 -3.9881652e-09 -1.9271634e-09 -514.78539 0 951700 -514.78539 -514.78539 1.1042998e-09 -4.1251811e-09 6.1022933e-09 1.3357874e-09 -514.78539 0 951800 -514.78539 -514.78539 2.0710187e-09 3.2971571e-09 1.8615851e-09 1.0543139e-09 -514.78539 0 Loop time of 1.21223 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.784670655 -514.785388917 -514.785388917 Force two-norm initial, final = 0.413672 3.3756e-12 Force max component initial, final = 0.379703 2.61279e-12 Final line search alpha, max atom move = 1 2.61279e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 86.58 Neigh | 0.026262 | 0.026262 | 0.026262 | 0.0 | 2.17 Comm | 0.03485 | 0.03485 | 0.03485 | 0.0 | 2.87 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.09 Other | | 0.1003 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951800 -514.76938 -514.76938 55.323666 -40.007777 -57.439079 263.41785 -514.76938 0 951900 -514.7696 -514.7696 0.20995861 0.73940192 -1.0657404 0.95621429 -514.7696 0 952000 -514.7696 -514.7696 0.10675424 0.13715565 0.064381118 0.11872595 -514.7696 0 952100 -514.7696 -514.7696 0.0010015069 0.0014681299 0.00093508888 0.00060130181 -514.7696 0 952200 -514.7696 -514.7696 3.1093407e-08 -6.1830744e-08 1.5991783e-06 -1.4440673e-06 -514.7696 0 952281 -514.7696 -514.7696 -1.5879945e-08 4.6641746e-08 1.9916089e-08 -1.1419767e-07 -514.7696 0 Loop time of 0.581032 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.76937613 -514.769601185 -514.769601185 Force two-norm initial, final = 0.227507 1.00083e-10 Force max component initial, final = 0.208735 9.04892e-11 Final line search alpha, max atom move = 1 9.04892e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49996 | 0.49996 | 0.49996 | 0.0 | 86.05 Neigh | 0.014946 | 0.014946 | 0.014946 | 0.0 | 2.57 Comm | 0.016753 | 0.016753 | 0.016753 | 0.0 | 2.88 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.09 Other | | 0.04878 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952281 -514.76669 -514.76669 9.9382956 28.11738 -46.025617 47.723123 -514.76669 0 952300 -514.76671 -514.76671 0.22546616 0.24089076 0.14016273 0.29534498 -514.76671 0 952400 -514.76671 -514.76671 -0.37720488 0.73797528 -1.0311277 -0.83846217 -514.76671 0 952500 -514.76671 -514.76671 -0.0007790954 0.0034292513 -0.002993392 -0.0027731454 -514.76671 0 952563 -514.76671 -514.76671 0.00027305476 0.00016583269 -9.6310139e-05 0.00074964173 -514.76671 0 Loop time of 0.315947 on 1 procs for 282 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.766690081 -514.766707713 -514.766707713 Force two-norm initial, final = 0.0604751 1.24496e-06 Force max component initial, final = 0.0378181 5.9405e-07 Final line search alpha, max atom move = 1 5.9405e-07 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27649 | 0.27649 | 0.27649 | 0.0 | 87.51 Neigh | 0.0038779 | 0.0038779 | 0.0038779 | 0.0 | 1.23 Comm | 0.0088515 | 0.0088515 | 0.0088515 | 0.0 | 2.80 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.09 Other | | 0.0264 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952563 -514.77661 -514.77661 -34.444239 95.751794 -34.912299 -164.17221 -514.77661 0 952600 -514.7767 -514.7767 0.88682949 -3.0732352 11.95344 -6.219716 -514.7767 0 952700 -514.77671 -514.77671 -0.028769349 -0.52636405 -0.52321753 0.96327354 -514.77671 0 952800 -514.77671 -514.77671 -0.090977609 0.39590161 -0.14160532 -0.52722911 -514.77671 0 952900 -514.77671 -514.77671 -0.39991192 -0.25235485 -0.19168888 -0.75569203 -514.77671 0 953000 -514.77671 -514.77671 -0.00032698959 -0.002100685 0.00086315721 0.00025655905 -514.77671 0 953100 -514.77671 -514.77671 3.3486861e-05 -1.9515719e-06 9.0946006e-05 1.1466149e-05 -514.77671 0 953200 -514.77671 -514.77671 -1.6581988e-06 5.7215893e-07 -2.6965807e-06 -2.8501747e-06 -514.77671 0 953213 -514.77671 -514.77671 1.5240164e-05 1.6549217e-05 1.4684648e-05 1.4486627e-05 -514.77671 0 Loop time of 0.768936 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.776612094 -514.776708762 -514.776708762 Force two-norm initial, final = 0.159883 2.10544e-08 Force max component initial, final = 0.130099 1.31136e-08 Final line search alpha, max atom move = 1 1.31136e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66866 | 0.66866 | 0.66866 | 0.0 | 86.96 Neigh | 0.012817 | 0.012817 | 0.012817 | 0.0 | 1.67 Comm | 0.021402 | 0.021402 | 0.021402 | 0.0 | 2.78 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.09 Other | | 0.06522 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953213 -514.79909 -514.79909 -76.221004 163.49006 -23.31203 -368.84105 -514.79909 0 953300 -514.79955 -514.79955 -7.5369157 -2.2738992 -8.9916206 -11.345227 -514.79955 0 953400 -514.79955 -514.79955 -0.6698007 -0.033519974 -0.9594261 -1.016456 -514.79955 0 953500 -514.79955 -514.79955 -0.76604832 -0.34890856 -0.94597967 -1.0032567 -514.79955 0 953600 -514.79955 -514.79955 0.19491655 0.21240182 0.14334774 0.22900009 -514.79955 0 953700 -514.79955 -514.79955 -0.00039073658 -4.8936175e-05 0.00037080225 -0.0014940758 -514.79955 0 953719 -514.79955 -514.79955 0.00018424224 0.0019358048 -0.00078060146 -0.00060247662 -514.79955 0 Loop time of 0.606602 on 1 procs for 506 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.799094939 -514.799547816 -514.799547816 Force two-norm initial, final = 0.335258 1.81452e-06 Force max component initial, final = 0.292281 1.53379e-06 Final line search alpha, max atom move = 1 1.53379e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51641 | 0.51641 | 0.51641 | 0.0 | 85.13 Neigh | 0.021774 | 0.021774 | 0.021774 | 0.0 | 3.59 Comm | 0.017643 | 0.017643 | 0.017643 | 0.0 | 2.91 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.08 Other | | 0.05016 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953719 -514.83402 -514.83402 -113.75825 231.85545 -10.405859 -562.72432 -514.83402 0 953800 -514.83508 -514.83508 -5.5826981 3.7457712 -13.530249 -6.9636168 -514.83508 0 953900 -514.83508 -514.83508 -0.056972202 1.1440672 -0.40357576 -0.91140806 -514.83508 0 954000 -514.83508 -514.83508 -0.46242324 -1.0679672 0.73168928 -1.0509918 -514.83508 0 954100 -514.83508 -514.83508 -0.19123137 -0.19843979 -0.61501938 0.23976506 -514.83508 0 954200 -514.83508 -514.83508 0.0013156775 0.0051152146 0.0059071286 -0.0070753107 -514.83508 0 954300 -514.83508 -514.83508 -0.0031360937 -0.0021986804 -0.0046356143 -0.0025739862 -514.83508 0 954400 -514.83508 -514.83508 0.00011868117 -0.0012852207 -0.00028715539 0.0019284196 -514.83508 0 954500 -514.83508 -514.83508 -7.9730337e-06 -6.3921112e-06 -8.6068217e-06 -8.9201683e-06 -514.83508 0 954600 -514.83508 -514.83508 5.4836391e-09 5.340077e-09 5.6790718e-09 5.4317686e-09 -514.83508 0 954652 -514.83508 -514.83508 1.9522305e-08 7.7503015e-09 5.9516111e-09 4.4865003e-08 -514.83508 0 Loop time of 1.1005 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.834015085 -514.835081662 -514.835081662 Force two-norm initial, final = 0.50555 3.66699e-11 Force max component initial, final = 0.44589 3.55521e-11 Final line search alpha, max atom move = 1 3.55521e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95136 | 0.95136 | 0.95136 | 0.0 | 86.45 Neigh | 0.024371 | 0.024371 | 0.024371 | 0.0 | 2.21 Comm | 0.030864 | 0.030864 | 0.030864 | 0.0 | 2.80 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.09 Other | | 0.09278 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954652 -514.88108 -514.88108 -136.77608 314.09575 5.4934734 -729.91746 -514.88108 0 954700 -514.88288 -514.88288 3.542001 -12.195098 47.079678 -24.258577 -514.88288 0 954800 -514.88295 -514.88295 1.3075618 -4.5927695 1.7538978 6.7615572 -514.88295 0 954900 -514.88295 -514.88295 -3.8296492 -3.9052294 -4.064704 -3.5190143 -514.88295 0 955000 -514.88295 -514.88295 -1.8213458 -2.2363354 -1.8399344 -1.3877675 -514.88295 0 955100 -514.88295 -514.88295 -0.0008547849 -0.12625867 0.081703594 0.041990727 -514.88295 0 955200 -514.88295 -514.88295 0.013410098 0.027852392 -0.012434871 0.024812774 -514.88295 0 955300 -514.88295 -514.88295 0.0062943585 0.0070225481 0.0066611416 0.0051993858 -514.88295 0 955400 -514.88295 -514.88295 1.0578468e-06 1.0718718e-05 1.0687539e-05 -1.8232717e-05 -514.88295 0 955500 -514.88295 -514.88295 -5.4955386e-09 5.3847153e-08 -2.6554819e-08 -4.377895e-08 -514.88295 0 955520 -514.88295 -514.88295 7.5603427e-08 4.6378086e-08 8.1394448e-08 9.9037746e-08 -514.88295 0 Loop time of 1.02071 on 1 procs for 868 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.881081019 -514.882951029 -514.882951029 Force two-norm initial, final = 0.660728 1.08846e-10 Force max component initial, final = 0.57831 7.84738e-11 Final line search alpha, max atom move = 1 7.84738e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85867 | 0.85867 | 0.85867 | 0.0 | 84.12 Neigh | 0.048711 | 0.048711 | 0.048711 | 0.0 | 4.77 Comm | 0.029815 | 0.029815 | 0.029815 | 0.0 | 2.92 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.08 Other | | 0.08243 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 88 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955520 -514.93975 -514.93975 -192.43486 324.04247 20.777455 -922.1245 -514.93975 0 955600 -514.94269 -514.94269 9.2550486 2.1446846 10.06663 15.553831 -514.94269 0 955700 -514.94273 -514.94273 -0.14695474 -2.3650445 2.0426281 -0.11844782 -514.94273 0 955800 -514.94273 -514.94273 -0.59901332 0.48275583 1.9327456 -4.2125414 -514.94273 0 955900 -514.94273 -514.94273 -0.084470393 -0.14753928 0.81439473 -0.92026663 -514.94273 0 956000 -514.94273 -514.94273 0.017542052 0.016860165 0.024280327 0.011485663 -514.94273 0 956100 -514.94273 -514.94273 8.3031525e-05 -0.00014277285 -6.547436e-05 0.00045734179 -514.94273 0 956200 -514.94273 -514.94273 -6.8807425e-05 -3.0574952e-05 -0.00019870948 2.286216e-05 -514.94273 0 956300 -514.94273 -514.94273 5.3008711e-09 2.0970187e-08 -3.0331683e-09 -2.0344056e-09 -514.94273 0 956361 -514.94273 -514.94273 -1.7467504e-07 -3.1531113e-07 -1.2054723e-07 -8.8166776e-08 -514.94273 0 Loop time of 0.973512 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.939748467 -514.94272731 -514.94272731 Force two-norm initial, final = 0.813644 2.77189e-10 Force max component initial, final = 0.7305 2.4971e-10 Final line search alpha, max atom move = 1 2.4971e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82705 | 0.82705 | 0.82705 | 0.0 | 84.96 Neigh | 0.040523 | 0.040523 | 0.040523 | 0.0 | 4.16 Comm | 0.027849 | 0.027849 | 0.027849 | 0.0 | 2.86 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.09 Other | | 0.07704 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956361 -515.01164 -515.01164 -332.03291 217.06058 28.982704 -1242.142 -515.01164 0 956400 -515.01639 -515.01639 80.420011 93.167696 40.142046 107.95029 -515.01639 0 956500 -515.01665 -515.01665 -5.1823804 -7.527839 -8.540215 0.52091279 -515.01665 0 956600 -515.01666 -515.01666 1.4372574 1.4292199 -0.1296975 3.0122498 -515.01666 0 956700 -515.01666 -515.01666 0.47454926 0.49042262 -0.043311004 0.97653615 -515.01666 0 956800 -515.01666 -515.01666 -0.25265905 -1.9841657 -0.67198443 1.8981729 -515.01666 0 956900 -515.01666 -515.01666 0.12445415 0.11495469 0.070798034 0.18760974 -515.01666 0 957000 -515.01666 -515.01666 0.15274544 0.038857113 0.13071471 0.28866449 -515.01666 0 957100 -515.01666 -515.01666 0.16599366 0.15357076 0.20931991 0.13509031 -515.01666 0 957200 -515.01666 -515.01666 0.048727412 0.058495097 0.034196393 0.053490747 -515.01666 0 957300 -515.01666 -515.01666 0.0016282543 -0.0091715196 0.0073925482 0.0066637343 -515.01666 0 957383 -515.01666 -515.01666 -0.003789036 -0.00096741368 -0.0038147191 -0.0065849752 -515.01666 0 Loop time of 1.18848 on 1 procs for 1022 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.011640797 -515.01666493 -515.01666493 Force two-norm initial, final = 1.04375 6.1065e-06 Force max component initial, final = 0.983843 5.21613e-06 Final line search alpha, max atom move = 1 5.21613e-06 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0118 | 1.0118 | 1.0118 | 0.0 | 85.13 Neigh | 0.047363 | 0.047363 | 0.047363 | 0.0 | 3.99 Comm | 0.033714 | 0.033714 | 0.033714 | 0.0 | 2.84 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.09 Other | | 0.09435 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957383 -515.10106 -515.10106 -484.01263 58.188652 43.336105 -1553.5626 -515.10106 0 957400 -515.10714 -515.10714 -206.75465 -219.24691 -139.96944 -261.04761 -515.10714 0 957500 -515.10848 -515.10848 -30.090207 -45.742505 -37.07367 -7.4544471 -515.10848 0 957600 -515.10854 -515.10854 2.8395591 5.0330886 -0.14359189 3.6291807 -515.10854 0 957700 -515.10854 -515.10854 -1.2971741 -0.083518269 -3.1373495 -0.6706545 -515.10854 0 957800 -515.10854 -515.10854 -0.054481653 -0.079316005 -0.12418515 0.040056196 -515.10854 0 957900 -515.10854 -515.10854 -0.040609046 -0.06807486 -0.027559317 -0.02619296 -515.10854 0 958000 -515.10854 -515.10854 -0.0041236193 0.020835827 -0.0170241 -0.016182585 -515.10854 0 958100 -515.10854 -515.10854 -0.031009585 -0.014041888 -0.050212176 -0.02877469 -515.10854 0 958200 -515.10854 -515.10854 -4.7875089e-07 3.6668195e-07 -1.2349257e-06 -5.6800894e-07 -515.10854 0 958300 -515.10854 -515.10854 -1.0346265e-07 -1.4317102e-07 -6.5501262e-08 -1.0171566e-07 -515.10854 0 958400 -515.10854 -515.10854 -1.0921626e-09 1.8428703e-10 3.0298928e-09 -6.4906677e-09 -515.10854 0 958444 -515.10854 -515.10854 -4.2918616e-09 -1.7432942e-09 -8.9331623e-09 -2.1991283e-09 -515.10854 0 Loop time of 1.30734 on 1 procs for 1061 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.101057545 -515.108542205 -515.108542205 Force two-norm initial, final = 1.28136 7.48933e-12 Force max component initial, final = 1.23012 7.06982e-12 Final line search alpha, max atom move = 1 7.06982e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0975 | 1.0975 | 1.0975 | 0.0 | 83.95 Neigh | 0.067676 | 0.067676 | 0.067676 | 0.0 | 5.18 Comm | 0.037452 | 0.037452 | 0.037452 | 0.0 | 2.86 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.09 Other | | 0.1033 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958444 -515.21183 -515.21183 -550.07173 -47.024976 81.832581 -1685.0228 -515.21183 0 958500 -515.22036 -515.22036 -85.399055 -4.9730055 -209.9268 -41.297363 -515.22036 0 958600 -515.22087 -515.22087 6.4544225 19.056282 -3.9003849 4.20737 -515.22087 0 958700 -515.22089 -515.22089 -3.8349993 -3.6993723 -9.519334 1.7137085 -515.22089 0 958800 -515.22089 -515.22089 0.29758826 2.4851201 -0.37080935 -1.221546 -515.22089 0 958900 -515.22089 -515.22089 0.18252528 0.23378499 0.15931854 0.1544723 -515.22089 0 959000 -515.22089 -515.22089 -0.0021556719 -0.030275836 0.03052633 -0.0067175101 -515.22089 0 959095 -515.22089 -515.22089 -0.00017327274 -0.001551474 0.001312502 -0.0002808462 -515.22089 0 Loop time of 0.832778 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.211832951 -515.220886932 -515.220886932 Force two-norm initial, final = 1.39309 1.65873e-06 Force max component initial, final = 1.33359 1.22725e-06 Final line search alpha, max atom move = 1 1.22725e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66961 | 0.66961 | 0.66961 | 0.0 | 80.41 Neigh | 0.074223 | 0.074223 | 0.074223 | 0.0 | 8.91 Comm | 0.025058 | 0.025058 | 0.025058 | 0.0 | 3.01 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.08 Other | | 0.06306 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 138 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959095 -515.3408 -515.3408 -518.0437 68.678475 72.552592 -1695.3622 -515.3408 0 959100 -515.34742 -515.34742 122.02305 358.302 458.8455 -451.07835 -515.34742 0 959200 -515.35047 -515.35047 7.1924135 -34.669863 55.379335 0.86776888 -515.35047 0 959300 -515.35051 -515.35051 0.82957325 -5.420794 0.77742733 7.1320864 -515.35051 0 959400 -515.35051 -515.35051 -0.11620657 0.0072964898 -0.155847 -0.2000692 -515.35051 0 959500 -515.35051 -515.35051 0.36007773 -0.05087013 -0.096573834 1.2276771 -515.35051 0 959600 -515.35051 -515.35051 0.0058263937 -0.00072138839 -0.0168753 0.035075869 -515.35051 0 959700 -515.35051 -515.35051 -0.020582745 -0.033547003 0.0082460629 -0.036447297 -515.35051 0 959800 -515.35051 -515.35051 -1.120339e-05 1.6132609e-05 -6.9500736e-05 1.9757958e-05 -515.35051 0 959900 -515.35051 -515.35051 2.2886726e-05 5.6967472e-06 9.778357e-06 5.3185075e-05 -515.35051 0 960000 -515.35051 -515.35051 -2.5199291e-08 -9.4985376e-08 1.0911352e-07 -8.9726016e-08 -515.35051 0 960066 -515.35051 -515.35051 -9.6864821e-09 -8.8907291e-09 -2.3967851e-10 -1.9929039e-08 -515.35051 0 Loop time of 1.16032 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.340797029 -515.350512019 -515.350512019 Force two-norm initial, final = 1.4073 1.81894e-11 Force max component initial, final = 1.34111 1.57667e-11 Final line search alpha, max atom move = 1 1.57667e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97913 | 0.97913 | 0.97913 | 0.0 | 84.38 Neigh | 0.055408 | 0.055408 | 0.055408 | 0.0 | 4.78 Comm | 0.033273 | 0.033273 | 0.033273 | 0.0 | 2.87 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.08 Other | | 0.09132 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960066 -515.48156 -515.48156 -445.09151 190.33893 107.88898 -1633.5024 -515.48156 0 960100 -515.49033 -515.49033 17.864683 -41.173242 100.97795 -6.2106652 -515.49033 0 960200 -515.49112 -515.49112 6.3280143 3.0377959 6.2852714 9.6609756 -515.49112 0 960300 -515.49114 -515.49114 -0.55991304 -0.89714938 0.51948833 -1.3020781 -515.49114 0 960400 -515.49114 -515.49114 -0.51720014 0.085642456 -0.95951188 -0.677731 -515.49114 0 960500 -515.49114 -515.49114 0.045642885 0.1252936 -0.048583751 0.060218802 -515.49114 0 960600 -515.49114 -515.49114 -6.5155436e-05 0.00010838725 -0.00045054978 0.00014669622 -515.49114 0 960700 -515.49114 -515.49114 -2.5474315e-05 -1.1348776e-05 -9.3441991e-05 2.8367823e-05 -515.49114 0 960800 -515.49114 -515.49114 2.9884573e-06 2.6723479e-06 3.1857701e-06 3.1072538e-06 -515.49114 0 960900 -515.49114 -515.49114 2.6608494e-08 3.4478981e-08 2.3300952e-08 2.2045548e-08 -515.49114 0 960972 -515.49114 -515.49114 -6.0056565e-09 -1.4204246e-08 -2.7665613e-09 -1.046162e-09 -515.49114 0 Loop time of 1.11341 on 1 procs for 906 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.481559983 -515.491138489 -515.491138489 Force two-norm initial, final = 1.37019 1.15446e-11 Force max component initial, final = 1.29157 1.12247e-11 Final line search alpha, max atom move = 1 1.12247e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93751 | 0.93751 | 0.93751 | 0.0 | 84.20 Neigh | 0.054413 | 0.054413 | 0.054413 | 0.0 | 4.89 Comm | 0.031834 | 0.031834 | 0.031834 | 0.0 | 2.86 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.08 Other | | 0.08855 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 103 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960972 -515.62544 -515.62544 -328.67085 299.21864 196.91083 -1482.142 -515.62544 0 961000 -515.63297 -515.63297 -253.82442 -160.45989 -356.90936 -244.10401 -515.63297 0 961100 -515.63387 -515.63387 3.1660825 -22.863491 62.713792 -30.352054 -515.63387 0 961200 -515.63389 -515.63389 0.33733029 0.57290658 0.35874064 0.080343644 -515.63389 0 961300 -515.63389 -515.63389 -0.045002358 -0.030891633 -0.064903706 -0.039211734 -515.63389 0 961391 -515.63389 -515.63389 -0.00052161651 0.023274276 0.0085325181 -0.033371643 -515.63389 0 Loop time of 0.531468 on 1 procs for 419 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.625444321 -515.633886729 -515.633886729 Force two-norm initial, final = 1.27101 3.29592e-05 Force max component initial, final = 1.17142 2.63818e-05 Final line search alpha, max atom move = 1 2.63818e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43113 | 0.43113 | 0.43113 | 0.0 | 81.12 Neigh | 0.043661 | 0.043661 | 0.043661 | 0.0 | 8.22 Comm | 0.015636 | 0.015636 | 0.015636 | 0.0 | 2.94 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.08 Other | | 0.04052 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961391 -515.76197 -515.76197 -231.11601 313.85609 278.99371 -1286.1978 -515.76197 0 961400 -515.76687 -515.76687 -158.10737 -217.75145 -42.177524 -214.39315 -515.76687 0 961500 -515.76853 -515.76853 -6.3859504 -8.9596993 2.5558171 -12.753969 -515.76853 0 961600 -515.76856 -515.76856 2.0132079 -0.020945432 -1.2246506 7.2852196 -515.76856 0 961700 -515.76856 -515.76856 -3.4984706 -2.3054241 -6.7060002 -1.4839877 -515.76856 0 961800 -515.76856 -515.76856 0.7347308 0.18733281 0.77839252 1.2384671 -515.76856 0 961900 -515.76856 -515.76856 0.046230835 0.037372047 0.054520381 0.046800078 -515.76856 0 962000 -515.76856 -515.76856 7.8001328e-05 0.0002114948 4.4468666e-06 1.8062314e-05 -515.76856 0 962076 -515.76856 -515.76856 -9.9636413e-07 -9.6143198e-06 -1.6498894e-06 8.2751168e-06 -515.76856 0 Loop time of 0.857414 on 1 procs for 685 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.761967042 -515.768558506 -515.768558506 Force two-norm initial, final = 1.12856 1.13473e-08 Force max component initial, final = 1.01625 7.59338e-09 Final line search alpha, max atom move = 1 7.59338e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71368 | 0.71368 | 0.71368 | 0.0 | 83.24 Neigh | 0.050225 | 0.050225 | 0.050225 | 0.0 | 5.86 Comm | 0.024785 | 0.024785 | 0.024785 | 0.0 | 2.89 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.08 Other | | 0.06786 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962076 -515.88024 -515.88024 -242.75637 92.936145 282.55679 -1103.762 -515.88024 0 962100 -515.8843 -515.8843 -186.98467 -210.24871 -151.86102 -198.84428 -515.8843 0 962200 -515.88486 -515.88486 -6.4849819 -4.9006454 -14.079727 -0.47457299 -515.88486 0 962300 -515.88487 -515.88487 -1.7957295 -6.3175268 0.33944687 0.59089156 -515.88487 0 962400 -515.88487 -515.88487 -0.19306388 -0.21456102 -0.35442551 -0.010205126 -515.88487 0 962500 -515.88487 -515.88487 -0.041025316 -0.039562218 -0.056725164 -0.026788567 -515.88487 0 962575 -515.88487 -515.88487 0.045623048 0.056420444 0.035175772 0.045272928 -515.88487 0 Loop time of 0.614592 on 1 procs for 499 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880240008 -515.884866124 -515.884866124 Force two-norm initial, final = 0.952856 7.65206e-05 Force max component initial, final = 0.871919 4.45565e-05 Final line search alpha, max atom move = 1 4.45565e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51626 | 0.51626 | 0.51626 | 0.0 | 84.00 Neigh | 0.031814 | 0.031814 | 0.031814 | 0.0 | 5.18 Comm | 0.017677 | 0.017677 | 0.017677 | 0.0 | 2.88 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.09 Other | | 0.0482 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962575 -515.9692 -515.9692 -259.84937 -239.8626 338.14121 -877.82673 -515.9692 0 962600 -515.97163 -515.97163 9.2548911 32.570678 -6.8594367 2.0534321 -515.97163 0 962700 -515.97187 -515.97187 2.114665 4.8328349 -6.8001439 8.311304 -515.97187 0 962800 -515.97187 -515.97187 0.40402569 0.74717209 -0.0011681434 0.46607311 -515.97187 0 962900 -515.97187 -515.97187 0.67336558 0.55146783 0.069471052 1.3991579 -515.97187 0 962997 -515.97187 -515.97187 -0.1048176 -0.16127455 -0.1191761 -0.03400214 -515.97187 0 Loop time of 0.533638 on 1 procs for 422 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.969196237 -515.971872585 -515.971872585 Force two-norm initial, final = 0.799885 0.000163097 Force max component initial, final = 0.693319 0.000127362 Final line search alpha, max atom move = 1 0.000127362 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42914 | 0.42914 | 0.42914 | 0.0 | 80.42 Neigh | 0.047605 | 0.047605 | 0.047605 | 0.0 | 8.92 Comm | 0.01608 | 0.01608 | 0.01608 | 0.0 | 3.01 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.08 Other | | 0.04032 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962997 -516.02099 -516.02099 -206.77825 -489.57179 404.30535 -535.0683 -516.02099 0 963000 -516.02117 -516.02117 75.433562 428.11671 -202.81637 1.0003532 -516.02117 0 963100 -516.02201 -516.02201 5.2354439 10.850445 -1.1705792 6.0264665 -516.02201 0 963200 -516.02201 -516.02201 3.9403365 5.9380644 2.4770908 3.4058543 -516.02201 0 963300 -516.02201 -516.02201 0.35981185 -2.2375125 2.4016869 0.91526124 -516.02201 0 963400 -516.02201 -516.02201 -0.52437104 -0.5303263 -0.4265329 -0.61625393 -516.02201 0 963500 -516.02201 -516.02201 -0.00052589616 -0.0006185412 0.0010767692 -0.0020359165 -516.02201 0 963600 -516.02201 -516.02201 0.0011302312 0.00091675549 0.0013523427 0.0011215954 -516.02201 0 963653 -516.02201 -516.02201 3.5840474e-05 4.6810852e-05 -7.3227822e-05 0.00013393839 -516.02201 0 Loop time of 0.760847 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.020988585 -516.022014975 -516.022014975 Force two-norm initial, final = 0.669585 1.30916e-07 Force max component initial, final = 0.422536 1.05775e-07 Final line search alpha, max atom move = 1 1.05775e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64854 | 0.64854 | 0.64854 | 0.0 | 85.24 Neigh | 0.029145 | 0.029145 | 0.029145 | 0.0 | 3.83 Comm | 0.021587 | 0.021587 | 0.021587 | 0.0 | 2.84 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.08 Other | | 0.06079 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 56 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963653 -516.03395 -516.03395 -55.409675 -515.95124 474.2976 -124.57538 -516.03395 0 963700 -516.03413 -516.03413 0.55344129 7.301573 -3.4531864 -2.1880627 -516.03413 0 963800 -516.03414 -516.03414 0.86915354 1.8873423 -3.6505752 4.3706935 -516.03414 0 963900 -516.03414 -516.03414 0.44836092 -2.0781332 1.2546256 2.1685904 -516.03414 0 964000 -516.03414 -516.03414 -0.10486016 0.089767891 -0.02598637 -0.37836199 -516.03414 0 964100 -516.03414 -516.03414 -0.0041380543 -0.003323522 -0.0080488967 -0.0010417442 -516.03414 0 964134 -516.03414 -516.03414 -0.0038161002 -0.011193237 -0.0097797135 0.0095246497 -516.03414 0 Loop time of 0.56522 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.033952004 -516.03413671 -516.03413671 Force two-norm initial, final = 0.56357 1.43427e-05 Force max component initial, final = 0.40739 8.83994e-06 Final line search alpha, max atom move = 1 8.83994e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49132 | 0.49132 | 0.49132 | 0.0 | 86.92 Neigh | 0.011395 | 0.011395 | 0.011395 | 0.0 | 2.02 Comm | 0.015575 | 0.015575 | 0.015575 | 0.0 | 2.76 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.09 Other | | 0.04633 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964134 -516.01339 -516.01339 79.726072 -500.68078 517.6041 222.25489 -516.01339 0 964200 -516.01367 -516.01367 -6.4977039 -11.455082 0.0070127082 -8.0450421 -516.01367 0 964300 -516.01367 -516.01367 -1.3631433 0.4336826 -0.80885168 -3.7142608 -516.01367 0 964400 -516.01368 -516.01368 2.5711837 4.5603281 2.4143088 0.73891403 -516.01368 0 964500 -516.01368 -516.01368 0.12794296 0.31235848 -0.72185631 0.79332673 -516.01368 0 964600 -516.01368 -516.01368 0.039993883 0.076761502 0.029743435 0.013476711 -516.01368 0 964700 -516.01368 -516.01368 -6.0744833e-05 0.00072210869 -4.5881605e-05 -0.00085846158 -516.01368 0 964800 -516.01368 -516.01368 -4.1328019e-05 -2.7504538e-05 -4.4040863e-05 -5.2438655e-05 -516.01368 0 964900 -516.01368 -516.01368 2.8759049e-07 3.8817448e-07 2.2841152e-07 2.4618546e-07 -516.01368 0 964964 -516.01368 -516.01368 -2.2346359e-08 -3.1100199e-08 1.9407106e-10 -3.6132949e-08 -516.01368 0 Loop time of 0.962459 on 1 procs for 830 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.013389478 -516.01367524 -516.01367524 Force two-norm initial, final = 0.598258 3.99425e-11 Force max component initial, final = 0.408682 2.85286e-11 Final line search alpha, max atom move = 1 2.85286e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83868 | 0.83868 | 0.83868 | 0.0 | 87.14 Neigh | 0.017272 | 0.017272 | 0.017272 | 0.0 | 1.79 Comm | 0.026501 | 0.026501 | 0.026501 | 0.0 | 2.75 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.09 Other | | 0.07901 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964964 -515.96819 -515.96819 189.5142 -450.34758 528.14926 490.74092 -515.96819 0 965000 -515.96897 -515.96897 -4.1583901 16.661229 -12.600319 -16.53608 -515.96897 0 965100 -515.96902 -515.96902 -1.2885882 -5.5228474 1.5654236 0.091659156 -515.96902 0 965200 -515.96902 -515.96902 -0.36183826 -1.7732518 1.3942647 -0.70652771 -515.96902 0 965300 -515.96902 -515.96902 -0.18823448 -0.81645494 0.70235258 -0.45060108 -515.96902 0 965400 -515.96902 -515.96902 -0.25482088 -0.26706961 0.10737797 -0.604771 -515.96902 0 965466 -515.96902 -515.96902 0.012018681 0.0024344738 0.01243004 0.021191529 -515.96902 0 Loop time of 0.632625 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.968191585 -515.969018058 -515.969018058 Force two-norm initial, final = 0.682289 2.20583e-05 Force max component initial, final = 0.417027 1.67321e-05 Final line search alpha, max atom move = 1 1.67321e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53303 | 0.53303 | 0.53303 | 0.0 | 84.26 Neigh | 0.029596 | 0.029596 | 0.029596 | 0.0 | 4.68 Comm | 0.018188 | 0.018188 | 0.018188 | 0.0 | 2.88 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.09 Other | | 0.05114 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965466 -515.90975 -515.90975 181.69275 -470.49763 422.90394 592.67194 -515.90975 0 965500 -515.91084 -515.91084 -7.5657834 3.1537464 -64.457784 38.606688 -515.91084 0 965600 -515.91092 -515.91092 -0.25509241 -7.4279838 1.4864303 5.1762763 -515.91092 0 965700 -515.91092 -515.91092 -0.087148768 -0.068571107 -0.10738577 -0.085489424 -515.91092 0 965800 -515.91092 -515.91092 0.036804596 0.15809641 -0.13251858 0.084835949 -515.91092 0 965900 -515.91092 -515.91092 -0.0015674775 0.00091248094 -0.001990873 -0.0036240405 -515.91092 0 966000 -515.91092 -515.91092 -9.1414391e-07 -2.7120287e-07 -7.2409446e-07 -1.7471344e-06 -515.91092 0 966100 -515.91092 -515.91092 -3.3458369e-08 -6.2078966e-08 -2.3049459e-08 -1.5246683e-08 -515.91092 0 966200 -515.91092 -515.91092 1.9940932e-11 6.7137818e-09 -5.2092058e-09 -1.4447531e-09 -515.91092 0 966246 -515.91092 -515.91092 4.9825562e-10 -8.0651484e-10 -8.1640781e-10 3.1176895e-09 -515.91092 0 Loop time of 0.905398 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.909746745 -515.910916749 -515.910916749 Force two-norm initial, final = 0.701016 3.49392e-12 Force max component initial, final = 0.468024 2.46179e-12 Final line search alpha, max atom move = 1 2.46179e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78583 | 0.78583 | 0.78583 | 0.0 | 86.79 Neigh | 0.019361 | 0.019361 | 0.019361 | 0.0 | 2.14 Comm | 0.025117 | 0.025117 | 0.025117 | 0.0 | 2.77 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.08 Other | | 0.0742 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966246 -515.84769 -515.84769 159.84988 -469.69754 353.28262 595.96457 -515.84769 0 966300 -515.84887 -515.84887 -3.4904503 -1.9051038 -11.619646 3.0533986 -515.84887 0 966400 -515.8489 -515.8489 0.25655116 0.2889464 0.24724143 0.23346566 -515.8489 0 966500 -515.8489 -515.8489 -0.014545272 -0.013955986 -0.011305617 -0.018374214 -515.8489 0 966600 -515.8489 -515.8489 -5.4297709e-07 -5.928146e-07 -1.3528017e-08 -1.0225886e-06 -515.8489 0 966700 -515.8489 -515.8489 -2.0826179e-07 -2.334272e-07 -2.1314491e-07 -1.7821327e-07 -515.8489 0 966800 -515.8489 -515.8489 1.1934189e-08 4.303662e-08 -2.9030915e-09 -4.3309625e-09 -515.8489 0 966900 -515.8489 -515.8489 1.5938909e-09 4.6558065e-09 5.7128331e-09 -5.5869669e-09 -515.8489 0 966970 -515.8489 -515.8489 2.0805458e-09 1.6628878e-09 4.6100979e-09 -3.1348403e-11 -515.8489 0 Loop time of 0.866865 on 1 procs for 724 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.847688305 -515.848897326 -515.848897326 Force two-norm initial, final = 0.679209 4.96071e-12 Force max component initial, final = 0.470676 3.64087e-12 Final line search alpha, max atom move = 1 3.64087e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74926 | 0.74926 | 0.74926 | 0.0 | 86.43 Neigh | 0.020822 | 0.020822 | 0.020822 | 0.0 | 2.40 Comm | 0.024219 | 0.024219 | 0.024219 | 0.0 | 2.79 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.09 Other | | 0.07166 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966970 -515.78789 -515.78789 75.669103 -560.84801 241.25525 546.60007 -515.78789 0 967000 -515.7888 -515.7888 -21.404926 -67.896027 36.876268 -33.195019 -515.7888 0 967100 -515.78886 -515.78886 -0.17252777 -0.37556134 -0.07956342 -0.062458549 -515.78886 0 967200 -515.78886 -515.78886 0.19714848 -0.13083713 0.30403682 0.41824575 -515.78886 0 967300 -515.78886 -515.78886 0.01874572 -0.35753179 -0.28567391 0.69944285 -515.78886 0 967400 -515.78886 -515.78886 -0.0075313657 -0.028169465 -0.012249857 0.017825224 -515.78886 0 967401 -515.78886 -515.78886 0.0094903625 0.0063456497 0.010503526 0.011621912 -515.78886 0 Loop time of 0.510048 on 1 procs for 431 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.787889047 -515.788859429 -515.788859429 Force two-norm initial, final = 0.661645 1.56153e-05 Force max component initial, final = 0.442987 9.17831e-06 Final line search alpha, max atom move = 1 9.17831e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43459 | 0.43459 | 0.43459 | 0.0 | 85.21 Neigh | 0.019451 | 0.019451 | 0.019451 | 0.0 | 3.81 Comm | 0.014512 | 0.014512 | 0.014512 | 0.0 | 2.85 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.08 Other | | 0.04096 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967401 -515.73571 -515.73571 102.11103 -398.84808 196.01754 509.16362 -515.73571 0 967500 -515.73642 -515.73642 -1.4061365 -2.4149754 -1.9743784 0.17094434 -515.73642 0 967600 -515.73642 -515.73642 -2.0318885 -2.8206938 -1.3804186 -1.894553 -515.73642 0 967700 -515.73642 -515.73642 -2.0012988 -2.625091 -1.6516767 -1.7271287 -515.73642 0 967800 -515.73642 -515.73642 -0.41663088 -0.50426307 -0.73460013 -0.011029454 -515.73642 0 967900 -515.73642 -515.73642 -0.078650669 -0.077827364 -0.085750596 -0.072374046 -515.73642 0 968000 -515.73642 -515.73642 -0.087770364 -0.089268702 -0.0080070089 -0.16603538 -515.73642 0 968100 -515.73642 -515.73642 -0.036013253 0.031287656 -0.0033733579 -0.13595406 -515.73642 0 968161 -515.73642 -515.73642 0.0085624799 0.043875722 -0.033688372 0.01550009 -515.73642 0 Loop time of 0.902607 on 1 procs for 760 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.735709819 -515.736420775 -515.736420775 Force two-norm initial, final = 0.545918 4.54885e-05 Force max component initial, final = 0.402186 3.46652e-05 Final line search alpha, max atom move = 1 3.46652e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77428 | 0.77428 | 0.77428 | 0.0 | 85.78 Neigh | 0.029781 | 0.029781 | 0.029781 | 0.0 | 3.30 Comm | 0.025154 | 0.025154 | 0.025154 | 0.0 | 2.79 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.08 Other | | 0.07252 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968161 -515.69481 -515.69481 92.323251 -240.95909 117.09092 400.83793 -515.69481 0 968200 -515.69516 -515.69516 -29.75503 -27.134378 20.446316 -82.577029 -515.69516 0 968300 -515.69518 -515.69518 0.17676971 -0.39012959 0.84084397 0.079594754 -515.69518 0 968400 -515.69518 -515.69518 0.82058075 0.42495414 0.59518643 1.4416017 -515.69518 0 968500 -515.69518 -515.69518 0.013325779 0.062744484 -0.0579747 0.035207553 -515.69518 0 968600 -515.69518 -515.69518 0.0061215032 -0.0015409117 0.0056350913 0.01427033 -515.69518 0 968700 -515.69518 -515.69518 -0.00050749737 0.00044814306 0.0015399388 -0.0035105739 -515.69518 0 968800 -515.69518 -515.69518 -9.1016501e-06 2.0454097e-05 -0.00015931528 0.00011155623 -515.69518 0 968900 -515.69518 -515.69518 5.4247922e-07 4.3969623e-07 6.4471002e-07 5.4303143e-07 -515.69518 0 968944 -515.69518 -515.69518 3.166571e-09 2.6793095e-09 1.2758151e-08 -5.9377479e-09 -515.69518 0 Loop time of 0.929697 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.694807249 -515.695181733 -515.695181733 Force two-norm initial, final = 0.389085 1.44557e-11 Force max component initial, final = 0.316642 1.00787e-11 Final line search alpha, max atom move = 1 1.00787e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8052 | 0.8052 | 0.8052 | 0.0 | 86.61 Neigh | 0.021309 | 0.021309 | 0.021309 | 0.0 | 2.29 Comm | 0.025759 | 0.025759 | 0.025759 | 0.0 | 2.77 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.09 Other | | 0.07647 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968944 -515.66744 -515.66744 51.018127 -90.381112 13.490249 229.94524 -515.66744 0 969000 -515.66753 -515.66753 0.073790945 5.2754145 -11.417248 6.3632061 -515.66753 0 969100 -515.66754 -515.66754 -0.0921515 -0.2708401 0.3020045 -0.30761889 -515.66754 0 969200 -515.66754 -515.66754 -0.071980131 -0.083076763 -0.033995802 -0.098867829 -515.66754 0 969268 -515.66754 -515.66754 -0.013913019 -0.027860681 0.0055401513 -0.019418526 -515.66754 0 Loop time of 0.374368 on 1 procs for 324 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.667439352 -515.667536857 -515.667536857 Force two-norm initial, final = 0.198995 2.78684e-05 Force max component initial, final = 0.181657 2.20115e-05 Final line search alpha, max atom move = 1 2.20115e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32026 | 0.32026 | 0.32026 | 0.0 | 85.55 Neigh | 0.01297 | 0.01297 | 0.01297 | 0.0 | 3.46 Comm | 0.010677 | 0.010677 | 0.010677 | 0.0 | 2.85 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.09 Other | | 0.03006 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969268 -515.65466 -515.65466 50.56303 104.09282 -51.741963 99.338235 -515.65466 0 969300 -515.65467 -515.65467 -0.36550619 0.57642977 0.88466265 -2.557611 -515.65467 0 969400 -515.65467 -515.65467 -0.24403972 -0.1353993 -0.38594733 -0.21077254 -515.65467 0 969500 -515.65467 -515.65467 -0.017911567 0.03704464 -0.12057335 0.029794005 -515.65467 0 969600 -515.65467 -515.65467 -0.056880812 -0.083022963 -0.14643078 0.05881131 -515.65467 0 969700 -515.65467 -515.65467 -0.0011236209 -0.0016639886 -0.00052715538 -0.0011797187 -515.65467 0 969800 -515.65467 -515.65467 -2.6324071e-06 -3.0491772e-06 -3.1865969e-06 -1.6614471e-06 -515.65467 0 969900 -515.65467 -515.65467 -2.3636144e-08 -1.6679929e-08 -3.7969654e-08 -1.625885e-08 -515.65467 0 970000 -515.65467 -515.65467 -5.9395598e-08 -3.0720602e-08 -1.7954944e-08 -1.2951125e-07 -515.65467 0 970100 -515.65467 -515.65467 -9.467261e-10 9.245019e-10 -1.4106707e-09 -2.3540095e-09 -515.65467 0 970200 -515.65467 -515.65467 9.9150605e-10 -9.3313102e-11 1.3555936e-09 1.7122377e-09 -515.65467 0 970239 -515.65467 -515.65467 4.778895e-10 -2.8741832e-09 2.7767509e-09 1.5311007e-09 -515.65467 0 Loop time of 1.11765 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.654656251 -515.65467212 -515.65467212 Force two-norm initial, final = 0.121608 3.61138e-12 Force max component initial, final = 0.0822364 2.27067e-12 Final line search alpha, max atom move = 1 2.27067e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9872 | 0.9872 | 0.9872 | 0.0 | 88.33 Neigh | 0.0056539 | 0.0056539 | 0.0056539 | 0.0 | 0.51 Comm | 0.03029 | 0.03029 | 0.03029 | 0.0 | 2.71 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.08 Other | | 0.09334 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970239 -515.65654 -515.65654 -11.171585 193.31675 -89.167199 -137.6643 -515.65654 0 970300 -515.65669 -515.65669 8.5982224 15.343244 8.2173067 2.2341163 -515.65669 0 970400 -515.65669 -515.65669 0.62967122 -0.86553758 3.2161223 -0.46157107 -515.65669 0 970500 -515.65669 -515.65669 -0.085309188 0.31524799 -0.159383 -0.41179256 -515.65669 0 970600 -515.65669 -515.65669 -0.1161989 -0.13173799 -0.1185656 -0.098293105 -515.65669 0 970700 -515.65669 -515.65669 -0.0015176077 -0.0017163515 -0.0015331571 -0.0013033144 -515.65669 0 970800 -515.65669 -515.65669 -0.00057088537 -0.0008516759 -0.00027691458 -0.00058406562 -515.65669 0 970845 -515.65669 -515.65669 1.1768152e-05 7.6688109e-06 1.8218023e-05 9.4176228e-06 -515.65669 0 Loop time of 0.734488 on 1 procs for 606 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.656539897 -515.656694685 -515.656694685 Force two-norm initial, final = 0.207474 2.30045e-08 Force max component initial, final = 0.15273 1.43934e-08 Final line search alpha, max atom move = 1 1.43934e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63563 | 0.63563 | 0.63563 | 0.0 | 86.54 Neigh | 0.016308 | 0.016308 | 0.016308 | 0.0 | 2.22 Comm | 0.020655 | 0.020655 | 0.020655 | 0.0 | 2.81 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.09 Other | | 0.06115 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970845 -515.67347 -515.67347 -76.120202 269.61712 -155.30797 -342.66976 -515.67347 0 970900 -515.67398 -515.67398 -8.4182534 10.86673 9.624319 -45.745809 -515.67398 0 971000 -515.67401 -515.67401 -0.82668306 -0.85270811 -0.88422239 -0.7431187 -515.67401 0 971100 -515.67401 -515.67401 0.34714016 0.75786367 -0.42927286 0.71282966 -515.67401 0 971200 -515.67401 -515.67401 0.15750989 0.15325837 0.13439578 0.18487553 -515.67401 0 971300 -515.67401 -515.67401 0.072425339 0.1180433 0.13292237 -0.033689657 -515.67401 0 971400 -515.67401 -515.67401 0.023065483 0.025265435 0.020604748 0.023326268 -515.67401 0 971500 -515.67401 -515.67401 0.00019065514 0.00037151427 0.00054274502 -0.00034229386 -515.67401 0 971585 -515.67401 -515.67401 1.383875e-05 1.6733564e-05 2.5612727e-05 -8.3004145e-07 -515.67401 0 Loop time of 0.946607 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673472756 -515.674006198 -515.674006198 Force two-norm initial, final = 0.377304 8.75826e-08 Force max component initial, final = 0.270722 2.19812e-08 Final line search alpha, max atom move = 1 2.19812e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80108 | 0.80108 | 0.80108 | 0.0 | 84.63 Neigh | 0.038983 | 0.038983 | 0.038983 | 0.0 | 4.12 Comm | 0.027145 | 0.027145 | 0.027145 | 0.0 | 2.87 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.08 Other | | 0.07847 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971585 -515.70492 -515.70492 -88.425201 436.6275 -204.06762 -497.83548 -515.70492 0 971600 -515.70569 -515.70569 13.722747 -17.509637 52.203109 6.4747684 -515.70569 0 971700 -515.70584 -515.70584 9.5214834 8.9690072 -3.5170731 23.112516 -515.70584 0 971800 -515.70585 -515.70585 -3.5529727 2.5954809 -6.57306 -6.6813391 -515.70585 0 971900 -515.70585 -515.70585 -0.75319452 -1.2171064 -2.7084153 1.6659381 -515.70585 0 972000 -515.70585 -515.70585 0.55466611 0.29156216 0.21948227 1.1529539 -515.70585 0 972070 -515.70585 -515.70585 0.06268326 0.079068341 0.045446979 0.063534458 -515.70585 0 Loop time of 0.59407 on 1 procs for 485 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704917742 -515.705848463 -515.705848463 Force two-norm initial, final = 0.560763 9.24433e-05 Force max component initial, final = 0.39327 6.24425e-05 Final line search alpha, max atom move = 1 6.24425e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50134 | 0.50134 | 0.50134 | 0.0 | 84.39 Neigh | 0.02712 | 0.02712 | 0.02712 | 0.0 | 4.57 Comm | 0.016953 | 0.016953 | 0.016953 | 0.0 | 2.85 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.09 Other | | 0.04803 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972070 -515.74629 -515.74629 -87.739186 535.56471 -267.31388 -531.46839 -515.74629 0 972100 -515.74742 -515.74742 17.723234 85.880922 -53.968958 21.257737 -515.74742 0 972200 -515.74756 -515.74756 -0.39445979 -0.18460185 -0.14889136 -0.84988616 -515.74756 0 972300 -515.74756 -515.74756 -0.13237724 -0.042923899 0.077911546 -0.43211935 -515.74756 0 972400 -515.74756 -515.74756 0.049711574 0.060555683 0.045021301 0.043557739 -515.74756 0 972455 -515.74756 -515.74756 -0.021885614 -0.028835713 -0.012196708 -0.024624419 -515.74756 0 Loop time of 0.475376 on 1 procs for 385 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.746289323 -515.747561378 -515.747561378 Force two-norm initial, final = 0.647492 3.26212e-05 Force max component initial, final = 0.423026 2.27677e-05 Final line search alpha, max atom move = 1 2.27677e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38994 | 0.38994 | 0.38994 | 0.0 | 82.03 Neigh | 0.034075 | 0.034075 | 0.034075 | 0.0 | 7.17 Comm | 0.014148 | 0.014148 | 0.014148 | 0.0 | 2.98 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.08 Other | | 0.03675 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972455 -515.79246 -515.79246 -90.450818 534.35002 -296.57562 -509.12685 -515.79246 0 972500 -515.79362 -515.79362 23.452382 38.883551 -19.474322 50.947917 -515.79362 0 972600 -515.7937 -515.7937 4.150921 2.8963033 7.5772871 1.9791726 -515.7937 0 972700 -515.7937 -515.7937 0.39905288 -1.1321099 -0.76928562 3.0985541 -515.7937 0 972800 -515.79371 -515.79371 -2.1676539 -1.7004015 -2.9879143 -1.8146459 -515.79371 0 972900 -515.79371 -515.79371 0.022214015 -0.17125344 0.061933869 0.17596162 -515.79371 0 973000 -515.79371 -515.79371 -0.031782322 0.092255478 -0.012867656 -0.17473479 -515.79371 0 973100 -515.79371 -515.79371 0.01313087 0.021584294 0.022364666 -0.0045563516 -515.79371 0 973151 -515.79371 -515.79371 -0.00032512744 -0.0045584384 -0.005048215 0.008631271 -515.79371 0 Loop time of 0.816695 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.792460876 -515.793705575 -515.793705575 Force two-norm initial, final = 0.644216 1.14146e-05 Force max component initial, final = 0.422004 6.81745e-06 Final line search alpha, max atom move = 1 6.81745e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69763 | 0.69763 | 0.69763 | 0.0 | 85.42 Neigh | 0.029637 | 0.029637 | 0.029637 | 0.0 | 3.63 Comm | 0.023213 | 0.023213 | 0.023213 | 0.0 | 2.84 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.08 Other | | 0.0654 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973151 -515.83592 -515.83592 -59.684431 586.93922 -363.10571 -402.88681 -515.83592 0 973200 -515.83676 -515.83676 11.43155 19.605103 12.531866 2.157682 -515.83676 0 973300 -515.8368 -515.8368 4.6910319 7.9869959 3.9762744 2.1098254 -515.8368 0 973400 -515.8368 -515.8368 0.5771351 0.7339187 0.52128966 0.47619694 -515.8368 0 973500 -515.8368 -515.8368 0.3205553 0.29048501 0.3058877 0.36529319 -515.8368 0 973600 -515.8368 -515.8368 5.2116479e-06 0.00028136429 0.00013268533 -0.00039841467 -515.8368 0 973700 -515.8368 -515.8368 2.6786987e-06 2.8731366e-06 3.1824925e-06 1.9804669e-06 -515.8368 0 973800 -515.8368 -515.8368 5.2253755e-08 4.6750499e-08 7.235332e-08 3.7657445e-08 -515.8368 0 973887 -515.8368 -515.8368 4.1563993e-09 1.2637319e-08 -6.8529704e-10 5.1717609e-10 -515.8368 0 Loop time of 0.861659 on 1 procs for 736 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.835923053 -515.8367977 -515.8367977 Force two-norm initial, final = 0.642908 1.49978e-11 Force max component initial, final = 0.46347 9.97514e-12 Final line search alpha, max atom move = 1 9.97514e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73644 | 0.73644 | 0.73644 | 0.0 | 85.47 Neigh | 0.030632 | 0.030632 | 0.030632 | 0.0 | 3.55 Comm | 0.02447 | 0.02447 | 0.02447 | 0.0 | 2.84 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.08 Other | | 0.06925 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973887 -515.86456 -515.86456 -37.766308 554.99939 -432.46366 -235.83465 -515.86456 0 973900 -515.86492 -515.86492 10.46527 15.923398 15.065562 0.40685087 -515.86492 0 974000 -515.86497 -515.86497 5.6520258 3.3519384 8.5350559 5.069083 -515.86497 0 974100 -515.86497 -515.86497 -0.25893076 0.89230155 -0.45227297 -1.2168208 -515.86497 0 974200 -515.86497 -515.86497 -0.27653497 0.29120372 -0.51727842 -0.6035302 -515.86497 0 974300 -515.86497 -515.86497 0.2614282 0.34797776 0.20785391 0.22845293 -515.86497 0 974400 -515.86497 -515.86497 -0.040476128 -0.010208122 -0.016289033 -0.094931229 -515.86497 0 974500 -515.86497 -515.86497 0.017615501 0.026734498 -0.041341186 0.06745319 -515.86497 0 974600 -515.86497 -515.86497 -0.051706959 -0.25851475 0.20567199 -0.10227811 -515.86497 0 974700 -515.86497 -515.86497 -0.0014985947 -0.0010030079 -0.00060195174 -0.0028908244 -515.86497 0 974800 -515.86497 -515.86497 -2.8883597e-06 -1.2677016e-05 -1.4749473e-05 1.8761411e-05 -515.86497 0 974874 -515.86497 -515.86497 -6.5850105e-08 3.6761325e-07 -4.1015805e-07 -1.5500552e-07 -515.86497 0 Loop time of 1.13786 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864555093 -515.864972942 -515.864972942 Force two-norm initial, final = 0.591482 4.59386e-10 Force max component initial, final = 0.438209 3.239e-10 Final line search alpha, max atom move = 1 3.239e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98562 | 0.98562 | 0.98562 | 0.0 | 86.62 Neigh | 0.025101 | 0.025101 | 0.025101 | 0.0 | 2.21 Comm | 0.032058 | 0.032058 | 0.032058 | 0.0 | 2.82 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.09 Other | | 0.09393 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974874 -515.86823 -515.86823 -20.620034 449.038 -460.83588 -50.062223 -515.86823 0 974900 -515.86833 -515.86833 -0.99071256 1.4869554 -2.0261532 -2.4329399 -515.86833 0 975000 -515.86833 -515.86833 1.2099563 1.6437527 1.4538535 0.53226276 -515.86833 0 975100 -515.86833 -515.86833 1.8907521 1.301112 1.3207286 3.0504157 -515.86833 0 975200 -515.86833 -515.86833 0.49734215 0.47197 0.027708597 0.99234787 -515.86833 0 975300 -515.86833 -515.86833 0.0062485138 -0.03129017 -0.011055269 0.06109098 -515.86833 0 975386 -515.86833 -515.86833 0.0071375277 -0.019755924 0.053299676 -0.012131169 -515.86833 0 Loop time of 0.596729 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.868225381 -515.868330067 -515.868330067 Force two-norm initial, final = 0.510056 4.68156e-05 Force max component initial, final = 0.363843 4.20902e-05 Final line search alpha, max atom move = 1 4.20902e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52791 | 0.52791 | 0.52791 | 0.0 | 88.47 Neigh | 0.0024073 | 0.0024073 | 0.0024073 | 0.0 | 0.40 Comm | 0.016037 | 0.016037 | 0.016037 | 0.0 | 2.69 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.09 Other | | 0.0497 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975386 -515.83969 -515.83969 38.085204 332.86306 -459.56143 240.95397 -515.83969 0 975400 -515.84003 -515.84003 -59.350699 5.0989056 -104.93845 -78.21255 -515.84003 0 975500 -515.84009 -515.84009 2.3216669 3.3644489 0.52287047 3.0776814 -515.84009 0 975600 -515.84009 -515.84009 -0.67751725 0.8317473 0.39380388 -3.2581029 -515.84009 0 975700 -515.84009 -515.84009 -0.23264404 -1.1151514 -0.41473173 0.831951 -515.84009 0 975800 -515.84009 -515.84009 0.05500814 -0.01874745 -0.45348846 0.63726033 -515.84009 0 975900 -515.84009 -515.84009 -0.001096279 -0.00083287344 0.0026051111 -0.0050610747 -515.84009 0 975973 -515.84009 -515.84009 -3.0487326e-06 7.412924e-05 3.2207851e-05 -0.00011548329 -515.84009 0 Loop time of 0.674869 on 1 procs for 587 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.839685261 -515.840094612 -515.840094612 Force two-norm initial, final = 0.494386 1.76084e-07 Force max component initial, final = 0.362829 9.11691e-08 Final line search alpha, max atom move = 1 9.11691e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58744 | 0.58744 | 0.58744 | 0.0 | 87.04 Neigh | 0.013526 | 0.013526 | 0.013526 | 0.0 | 2.00 Comm | 0.018386 | 0.018386 | 0.018386 | 0.0 | 2.72 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.09 Other | | 0.05481 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25229 ave 25229 max 25229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25229 Ave neighs/atom = 217.491 Neighbor list builds = 26 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975973 -515.7766 -515.7766 114.37327 135.7651 -430.41214 637.76684 -515.7766 0 976000 -515.7783 -515.7783 -156.66723 -5.502397 -191.53475 -272.96454 -515.7783 0 976100 -515.77847 -515.77847 -11.683222 -20.004441 -5.7291867 -9.316037 -515.77847 0 976200 -515.77848 -515.77848 -0.5787779 -4.3303033 5.2170556 -2.6230859 -515.77848 0 976300 -515.77848 -515.77848 0.088848076 -0.078746934 0.36947269 -0.024181526 -515.77848 0 976400 -515.77848 -515.77848 0.014351708 0.026053223 0.0079932649 0.0090086349 -515.77848 0 976500 -515.77848 -515.77848 0.0037915235 0.0044273645 0.0043598788 0.0025873271 -515.77848 0 976600 -515.77848 -515.77848 1.4333054e-05 1.1053545e-05 1.2691336e-05 1.9254281e-05 -515.77848 0 976700 -515.77848 -515.77848 -2.038378e-06 -1.9805227e-06 -2.0048339e-06 -2.1297776e-06 -515.77848 0 976773 -515.77848 -515.77848 3.9752964e-09 4.5572414e-09 4.9412592e-09 2.4273885e-09 -515.77848 0 Loop time of 0.921743 on 1 procs for 800 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.776604161 -515.778479692 -515.778479692 Force two-norm initial, final = 0.645416 1.31308e-11 Force max component initial, final = 0.503551 3.90273e-12 Final line search alpha, max atom move = 1 3.90273e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79054 | 0.79054 | 0.79054 | 0.0 | 85.77 Neigh | 0.030492 | 0.030492 | 0.030492 | 0.0 | 3.31 Comm | 0.025944 | 0.025944 | 0.025944 | 0.0 | 2.81 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.08 Other | | 0.07383 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976773 -515.68482 -515.68482 254.21774 17.000928 -352.30072 1097.953 -515.68482 0 976800 -515.68877 -515.68877 142.7807 63.714009 200.22409 164.404 -515.68877 0 976900 -515.68936 -515.68936 -2.6192652 2.3093276 -3.5427462 -6.6243768 -515.68936 0 977000 -515.68936 -515.68936 -1.2313837 -4.7551118 -0.053726396 1.1146872 -515.68936 0 977100 -515.68936 -515.68936 1.689882 2.6154218 -0.63006922 3.0842935 -515.68936 0 977200 -515.68936 -515.68936 0.041768723 0.047414018 0.047959209 0.029932942 -515.68936 0 977300 -515.68936 -515.68936 -0.023736606 -0.010740453 -0.04041405 -0.020055315 -515.68936 0 977400 -515.68936 -515.68936 0.003569162 0.004993824 0.0019417489 0.0037719132 -515.68936 0 977500 -515.68936 -515.68936 6.0889397e-06 8.3123581e-05 -5.758508e-05 -7.2716826e-06 -515.68936 0 977600 -515.68936 -515.68936 -9.6104463e-08 9.3049708e-07 -1.0993014e-06 -1.1950909e-07 -515.68936 0 977628 -515.68936 -515.68936 2.8644805e-08 -2.3963231e-08 8.1527616e-08 2.8370029e-08 -515.68936 0 Loop time of 1.02765 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.68481633 -515.689363942 -515.689363942 Force two-norm initial, final = 0.957372 7.11046e-11 Force max component initial, final = 0.867029 6.44072e-11 Final line search alpha, max atom move = 1 6.44072e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87702 | 0.87702 | 0.87702 | 0.0 | 85.34 Neigh | 0.036615 | 0.036615 | 0.036615 | 0.0 | 3.56 Comm | 0.029286 | 0.029286 | 0.029286 | 0.0 | 2.85 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.08 Other | | 0.08369 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977628 -515.57438 -515.57438 321.91332 -100.2801 -284.67185 1350.6919 -515.57438 0 977700 -515.58148 -515.58148 31.177122 40.47965 49.643277 3.4084379 -515.58148 0 977800 -515.58152 -515.58152 -0.078520276 3.961268 -7.6994144 3.5025855 -515.58152 0 977900 -515.58152 -515.58152 2.5627822 3.2511751 2.6812741 1.7558974 -515.58152 0 978000 -515.58152 -515.58152 0.038021649 -0.071924521 0.61666044 -0.43067097 -515.58152 0 978100 -515.58152 -515.58152 -0.015956127 -0.035618238 0.011624789 -0.023874934 -515.58152 0 978200 -515.58152 -515.58152 0.0031498421 0.0044919923 0.0020037624 0.0029537718 -515.58152 0 978300 -515.58152 -515.58152 -0.00015696023 4.8077885e-05 -0.0003810659 -0.00013789268 -515.58152 0 978400 -515.58152 -515.58152 -1.4218026e-07 6.3540366e-07 -4.9079527e-07 -5.7114918e-07 -515.58152 0 978500 -515.58152 -515.58152 1.106781e-08 6.4617973e-09 1.9137362e-08 7.6042702e-09 -515.58152 0 978574 -515.58152 -515.58152 2.2766971e-10 -9.4837296e-10 2.5851721e-09 -9.5378998e-10 -515.58152 0 Loop time of 1.15109 on 1 procs for 946 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.57438003 -515.581520663 -515.581520663 Force two-norm initial, final = 1.15658 2.8743e-12 Force max component initial, final = 1.06691 2.0429e-12 Final line search alpha, max atom move = 1 2.0429e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9785 | 0.9785 | 0.9785 | 0.0 | 85.01 Neigh | 0.04573 | 0.04573 | 0.04573 | 0.0 | 3.97 Comm | 0.032805 | 0.032805 | 0.032805 | 0.0 | 2.85 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.08 Other | | 0.09289 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978574 -515.4553 -515.4553 399.69376 -77.574324 -264.23592 1540.8915 -515.4553 0 978600 -515.46357 -515.46357 37.186411 82.594836 -34.258489 63.222887 -515.46357 0 978700 -515.46456 -515.46456 6.0852127 -25.376279 27.290684 16.341234 -515.46456 0 978800 -515.46457 -515.46457 -0.84711892 -1.5185452 -13.904027 12.881215 -515.46457 0 978900 -515.46457 -515.46457 0.45024538 0.47714762 0.30076231 0.5728262 -515.46457 0 979000 -515.46457 -515.46457 -0.027636124 -0.027481233 0.003865869 -0.059293007 -515.46457 0 979100 -515.46457 -515.46457 0.0066059051 0.0057622001 -0.0057441262 0.019799641 -515.46457 0 979102 -515.46457 -515.46457 0.00012070504 0.0018393667 -0.00044378351 -0.0010334681 -515.46457 0 Loop time of 0.672609 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.455296576 -515.464574308 -515.464574308 Force two-norm initial, final = 1.31071 3.13886e-06 Force max component initial, final = 1.21758 1.45425e-06 Final line search alpha, max atom move = 1 1.45425e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52826 | 0.52826 | 0.52826 | 0.0 | 78.54 Neigh | 0.072711 | 0.072711 | 0.072711 | 0.0 | 10.81 Comm | 0.021117 | 0.021117 | 0.021117 | 0.0 | 3.14 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.08 Other | | 0.04986 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 126 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979102 -515.33697 -515.33697 480.01464 -115.3184 -145.60205 1700.9644 -515.33697 0 979200 -515.34736 -515.34736 5.6044177 -6.3986519 6.5908623 16.621043 -515.34736 0 979300 -515.34738 -515.34738 -5.3021752 -4.8841519 -6.1062894 -4.9160844 -515.34738 0 979400 -515.34738 -515.34738 -1.6654106 -3.2606349 -1.9656564 0.23005949 -515.34738 0 979500 -515.34738 -515.34738 -0.25461735 -1.2898814 -0.43367777 0.9597071 -515.34738 0 979600 -515.34738 -515.34738 -0.092326617 -0.069911643 -0.10338708 -0.10368112 -515.34738 0 979666 -515.34738 -515.34738 -0.0038299865 -0.02533236 -0.0083212949 0.022163695 -515.34738 0 Loop time of 0.704171 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.336968509 -515.34737897 -515.34737897 Force two-norm initial, final = 1.4293 3.25955e-05 Force max component initial, final = 1.34464 2.00382e-05 Final line search alpha, max atom move = 1 2.00382e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58626 | 0.58626 | 0.58626 | 0.0 | 83.26 Neigh | 0.040103 | 0.040103 | 0.040103 | 0.0 | 5.70 Comm | 0.020635 | 0.020635 | 0.020635 | 0.0 | 2.93 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.08 Other | | 0.05651 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979666 -515.22633 -515.22633 509.51937 -153.17001 -49.068188 1730.7963 -515.22633 0 979700 -515.23563 -515.23563 269.71702 176.76472 334.96785 297.4185 -515.23563 0 979800 -515.23647 -515.23647 -55.994103 -5.315835 -109.15182 -53.514658 -515.23647 0 979900 -515.23648 -515.23648 1.1487219 1.5759257 2.1706475 -0.30040754 -515.23648 0 980000 -515.23648 -515.23648 0.36678279 1.0771056 -0.59142106 0.61466387 -515.23648 0 980100 -515.23648 -515.23648 0.87005238 0.70329625 0.57959211 1.3272688 -515.23648 0 980200 -515.23648 -515.23648 0.59818815 0.55719302 0.39137442 0.84599701 -515.23648 0 980300 -515.23648 -515.23648 1.8144115 2.3943158 2.3261353 0.72278352 -515.23648 0 980400 -515.23648 -515.23648 0.18205464 -0.24111897 0.26001046 0.52727242 -515.23648 0 980500 -515.23648 -515.23648 0.043551588 0.048311798 0.021485606 0.060857361 -515.23648 0 980600 -515.23648 -515.23648 0.00092370805 0.00095426256 0.0011340302 0.00068283137 -515.23648 0 980700 -515.23648 -515.23648 4.6598171e-06 2.8615154e-05 -1.320346e-05 -1.4322419e-06 -515.23648 0 980720 -515.23648 -515.23648 6.7453225e-07 1.2605438e-06 -2.6497228e-06 3.4127757e-06 -515.23648 0 Loop time of 1.24087 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.226328678 -515.236479011 -515.236479011 Force two-norm initial, final = 1.44987 3.85595e-09 Force max component initial, final = 1.36886 2.69874e-09 Final line search alpha, max atom move = 1 2.69874e-09 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0565 | 1.0565 | 1.0565 | 0.0 | 85.14 Neigh | 0.048081 | 0.048081 | 0.048081 | 0.0 | 3.87 Comm | 0.035179 | 0.035179 | 0.035179 | 0.0 | 2.84 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.08 Other | | 0.09985 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980720 -515.12729 -515.12729 474.02661 -97.146818 -113.35675 1632.5834 -515.12729 0 980800 -515.13589 -515.13589 6.7732317 2.6938406 -9.6947949 27.320649 -515.13589 0 980900 -515.13594 -515.13594 4.6668938 2.2057718 11.080805 0.71410442 -515.13594 0 981000 -515.13594 -515.13594 -1.5512402 -5.5904618 -2.4825826 3.4193239 -515.13594 0 981100 -515.13595 -515.13595 0.24564856 0.17947677 -0.077825772 0.63529468 -515.13595 0 981200 -515.13595 -515.13595 0.0073204792 0.0098832716 -0.015108456 0.027186622 -515.13595 0 981300 -515.13595 -515.13595 -0.019324427 -0.01957014 -0.016559615 -0.021843525 -515.13595 0 981400 -515.13595 -515.13595 3.1259816e-05 4.9902559e-05 4.7343607e-05 -3.4667186e-06 -515.13595 0 981500 -515.13595 -515.13595 8.6451214e-08 6.2225649e-07 -2.4166284e-07 -1.2124001e-07 -515.13595 0 981600 -515.13595 -515.13595 -1.1806499e-09 -1.3149149e-09 -9.6894094e-10 -1.2580937e-09 -515.13595 0 981616 -515.13595 -515.13595 1.2328305e-09 3.1388542e-09 1.9935119e-09 -1.4338748e-09 -515.13595 0 Loop time of 1.08165 on 1 procs for 896 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.127292306 -515.135946764 -515.135946764 Force two-norm initial, final = 1.36828 3.78311e-12 Force max component initial, final = 1.29177 2.48479e-12 Final line search alpha, max atom move = 1 2.48479e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90885 | 0.90885 | 0.90885 | 0.0 | 84.02 Neigh | 0.053252 | 0.053252 | 0.053252 | 0.0 | 4.92 Comm | 0.031397 | 0.031397 | 0.031397 | 0.0 | 2.90 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.08 Other | | 0.08709 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25069 ave 25069 max 25069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25069 Ave neighs/atom = 216.112 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981616 -515.14861 -515.14861 -104.57188 -13.496079 28.684174 -328.90373 -515.14861 0 981700 -515.14881 -515.14881 -2.8713952 -7.3560446 -0.16223104 -1.09591 -515.14881 0 981800 -515.14881 -515.14881 -0.30861024 -0.49332319 -0.34007416 -0.092433368 -515.14881 0 981900 -515.14881 -515.14881 -0.077780025 -0.088235693 -0.091600097 -0.053504287 -515.14881 0 982000 -515.14881 -515.14881 0.0026443057 -0.045096025 0.088088996 -0.035060054 -515.14881 0 982100 -515.14881 -515.14881 0.023382528 -0.059247507 0.11750104 0.011894048 -515.14881 0 982200 -515.14881 -515.14881 0.0026112296 -0.0020119496 -0.0016899105 0.011535549 -515.14881 0 982300 -515.14881 -515.14881 -0.0025162434 -0.0025629974 -0.0012682071 -0.0037175258 -515.14881 0 982400 -515.14881 -515.14881 4.3738107e-07 -1.534701e-06 7.6267332e-07 2.0841709e-06 -515.14881 0 982490 -515.14881 -515.14881 -2.1140416e-08 7.8263208e-09 -4.7159492e-08 -2.4088076e-08 -515.14881 0 Loop time of 1.00941 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.148607707 -515.148810332 -515.148810332 Force two-norm initial, final = 0.266954 4.36811e-11 Force max component initial, final = 0.260345 3.73257e-11 Final line search alpha, max atom move = 1 3.73257e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88468 | 0.88468 | 0.88468 | 0.0 | 87.64 Neigh | 0.012015 | 0.012015 | 0.012015 | 0.0 | 1.19 Comm | 0.027896 | 0.027896 | 0.027896 | 0.0 | 2.76 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.08 Other | | 0.08382 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982490 -515.05365 -515.05365 419.78913 -127.88172 -111.25489 1498.504 -515.05365 0 982500 -515.05951 -515.05951 -172.08515 -143.05008 -282.45365 -90.751727 -515.05951 0 982600 -515.06073 -515.06073 -19.051685 -61.054805 -6.6215634 10.521314 -515.06073 0 982700 -515.06074 -515.06074 -1.0163733 -0.93877327 -1.2413673 -0.86897938 -515.06074 0 982800 -515.06074 -515.06074 -0.70020274 -0.86277208 -0.77961664 -0.4582195 -515.06074 0 982900 -515.06074 -515.06074 -0.074541316 -0.026246405 -0.098924961 -0.098452581 -515.06074 0 983000 -515.06074 -515.06074 -0.024208088 -0.037984113 -0.016103805 -0.018536347 -515.06074 0 983100 -515.06074 -515.06074 -0.00046768593 0.00031012788 -0.0021782837 0.00046509805 -515.06074 0 983159 -515.06074 -515.06074 -0.00019400457 -0.00024919839 0.00031876212 -0.00065157744 -515.06074 0 Loop time of 0.841668 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.053648586 -515.060741569 -515.060741569 Force two-norm initial, final = 1.25726 7.35014e-07 Force max component initial, final = 1.18605 5.15669e-07 Final line search alpha, max atom move = 1 5.15669e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70019 | 0.70019 | 0.70019 | 0.0 | 83.19 Neigh | 0.047941 | 0.047941 | 0.047941 | 0.0 | 5.70 Comm | 0.0249 | 0.0249 | 0.0249 | 0.0 | 2.96 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.08 Other | | 0.0678 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983159 -514.97949 -514.97949 320.48025 -313.13925 -66.826306 1341.4063 -514.97949 0 983200 -514.98455 -514.98455 38.261104 -24.566418 -136.75489 276.10462 -514.98455 0 983300 -514.98479 -514.98479 -1.9394467 0.59210642 -6.4895407 0.079094143 -514.98479 0 983400 -514.98479 -514.98479 0.13152381 -0.047711074 0.059194723 0.38308779 -514.98479 0 983500 -514.98479 -514.98479 0.43673942 -0.630742 2.2832088 -0.34224858 -514.98479 0 983600 -514.98479 -514.98479 0.017037277 -0.045553939 0.059780027 0.036885744 -514.98479 0 983700 -514.98479 -514.98479 4.2996502e-05 -0.00017702488 4.7727537e-05 0.00025828685 -514.98479 0 983800 -514.98479 -514.98479 1.5269638e-05 3.608651e-05 -5.2962359e-05 6.2684764e-05 -514.98479 0 983900 -514.98479 -514.98479 3.4697903e-08 6.109218e-08 2.3125906e-08 1.9875623e-08 -514.98479 0 984000 -514.98479 -514.98479 7.5686999e-09 1.1212353e-08 1.063656e-08 8.5718669e-10 -514.98479 0 984100 -514.98479 -514.98479 2.0955099e-09 5.3175702e-10 -5.8146221e-09 1.1569395e-08 -514.98479 0 984159 -514.98479 -514.98479 7.7771712e-09 5.870443e-09 -4.7772355e-09 2.2238306e-08 -514.98479 0 Loop time of 1.17752 on 1 procs for 1000 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.979492717 -514.98479213 -514.98479213 Force two-norm initial, final = 1.14504 2.01625e-11 Force max component initial, final = 1.06208 1.76054e-11 Final line search alpha, max atom move = 1 1.76054e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99714 | 0.99714 | 0.99714 | 0.0 | 84.68 Neigh | 0.04825 | 0.04825 | 0.04825 | 0.0 | 4.10 Comm | 0.034433 | 0.034433 | 0.034433 | 0.0 | 2.92 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.09 Other | | 0.09643 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984159 -514.91648 -514.91648 238.54599 -299.21108 -88.560328 1103.4094 -514.91648 0 984200 -514.92002 -514.92002 13.813206 21.455225 23.429186 -3.4447923 -514.92002 0 984300 -514.92018 -514.92018 -7.6082182 -13.228415 -5.4280414 -4.1681979 -514.92018 0 984400 -514.92019 -514.92019 -5.2244194 -2.3356047 -5.3822285 -7.9554251 -514.92019 0 984500 -514.92019 -514.92019 -5.1909778 -4.9982478 -4.8652927 -5.7093931 -514.92019 0 984600 -514.92019 -514.92019 -0.090145866 0.55564568 0.5460374 -1.3721207 -514.92019 0 984700 -514.92019 -514.92019 -1.168818 -0.68569772 -1.1227034 -1.6980528 -514.92019 0 984800 -514.92019 -514.92019 0.34966139 0.43154016 0.87081168 -0.25336767 -514.92019 0 984900 -514.92019 -514.92019 -0.010904896 -0.091842437 0.0090093609 0.050118389 -514.92019 0 985000 -514.92019 -514.92019 -0.02265565 -0.013068924 -0.039399673 -0.015498353 -514.92019 0 985100 -514.92019 -514.92019 0.0014612936 0.001397519 0.0015064441 0.0014799178 -514.92019 0 985200 -514.92019 -514.92019 -0.00021046515 -0.00022561779 6.5853533e-05 -0.00047163118 -514.92019 0 985300 -514.92019 -514.92019 -4.6239958e-07 -6.0654366e-07 2.1337275e-06 -2.9143826e-06 -514.92019 0 985307 -514.92019 -514.92019 3.0067636e-07 -5.0990781e-07 1.3181732e-06 9.376374e-08 -514.92019 0 Loop time of 1.32772 on 1 procs for 1148 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.916476222 -514.920194582 -514.920194582 Force two-norm initial, final = 0.953986 1.1739e-09 Force max component initial, final = 0.873852 1.04413e-09 Final line search alpha, max atom move = 1 1.04413e-09 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1387 | 1.1387 | 1.1387 | 0.0 | 85.76 Neigh | 0.040919 | 0.040919 | 0.040919 | 0.0 | 3.08 Comm | 0.038004 | 0.038004 | 0.038004 | 0.0 | 2.86 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.08 Other | | 0.1087 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985307 -514.86477 -514.86477 165.68112 -259.25421 -109.70622 866.00378 -514.86477 0 985400 -514.86717 -514.86717 -8.4799501 -7.8838336 -6.7463003 -10.809716 -514.86717 0 985500 -514.86717 -514.86717 -0.6140663 -0.46010846 -0.58408602 -0.79800443 -514.86717 0 985600 -514.86717 -514.86717 -0.098106159 -0.24459875 -0.9147994 0.86507967 -514.86717 0 985700 -514.86717 -514.86717 0.21118042 0.2450436 0.20752669 0.18097097 -514.86717 0 985800 -514.86717 -514.86717 0.10528158 0.21846487 -0.079320008 0.17669989 -514.86717 0 985900 -514.86717 -514.86717 0.18551681 0.20803084 0.19803375 0.15048584 -514.86717 0 986000 -514.86717 -514.86717 0.032246348 0.0085903259 -0.0062114767 0.094360195 -514.86717 0 986100 -514.86717 -514.86717 0.00029104592 -0.0002682208 6.2365809e-05 0.0010789928 -514.86717 0 986177 -514.86717 -514.86717 0.00017075926 6.5804562e-05 0.00020473796 0.00024173525 -514.86717 0 Loop time of 1.02184 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.864769687 -514.867173044 -514.867173044 Force two-norm initial, final = 0.759057 2.59392e-07 Force max component initial, final = 0.685967 1.91461e-07 Final line search alpha, max atom move = 1 1.91461e-07 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88126 | 0.88126 | 0.88126 | 0.0 | 86.24 Neigh | 0.025731 | 0.025731 | 0.025731 | 0.0 | 2.52 Comm | 0.028857 | 0.028857 | 0.028857 | 0.0 | 2.82 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.09 Other | | 0.08487 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986177 -514.82479 -514.82479 139.22667 -180.66675 -83.323918 681.67068 -514.82479 0 986200 -514.82612 -514.82612 3.4864483 46.048698 -37.185535 1.5961819 -514.82612 0 986300 -514.82624 -514.82624 -1.9449362 -9.2277601 0.63425547 2.758696 -514.82624 0 986400 -514.82625 -514.82625 -0.46562277 -0.83877157 0.16721938 -0.72531613 -514.82625 0 986500 -514.82625 -514.82625 0.089839443 0.05675704 0.15164756 0.061113726 -514.82625 0 986587 -514.82625 -514.82625 -0.010059032 0.018598544 -0.039561837 -0.0092138042 -514.82625 0 Loop time of 0.513796 on 1 procs for 410 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.824789832 -514.826245179 -514.826245179 Force two-norm initial, final = 0.591521 3.56877e-05 Force max component initial, final = 0.540033 3.13457e-05 Final line search alpha, max atom move = 1 3.13457e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42078 | 0.42078 | 0.42078 | 0.0 | 81.90 Neigh | 0.035645 | 0.035645 | 0.035645 | 0.0 | 6.94 Comm | 0.015478 | 0.015478 | 0.015478 | 0.0 | 3.01 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.08 Other | | 0.04139 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986587 -514.79721 -514.79721 97.626564 -109.71291 -69.269835 471.86243 -514.79721 0 986600 -514.79782 -514.79782 113.60046 203.79492 11.371861 125.63459 -514.79782 0 986700 -514.79792 -514.79792 -0.52666814 -0.71765525 -0.46068291 -0.40166627 -514.79792 0 986800 -514.79792 -514.79792 0.29299245 0.53361459 0.40678952 -0.061426764 -514.79792 0 986900 -514.79792 -514.79792 -0.71430244 -0.79499516 -0.43950991 -0.90840225 -514.79792 0 987000 -514.79792 -514.79792 -0.11808012 0.13864569 -0.2178144 -0.27507165 -514.79792 0 987100 -514.79792 -514.79792 0.0053890607 0.075874204 -0.1054104 0.045703378 -514.79792 0 987191 -514.79792 -514.79792 -0.01144889 -0.02064775 0.001983432 -0.015682354 -514.79792 0 Loop time of 0.711164 on 1 procs for 604 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.797213801 -514.797915544 -514.797915544 Force two-norm initial, final = 0.407876 2.64068e-05 Force max component initial, final = 0.373863 1.63614e-05 Final line search alpha, max atom move = 1 1.63614e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6106 | 0.6106 | 0.6106 | 0.0 | 85.86 Neigh | 0.02084 | 0.02084 | 0.02084 | 0.0 | 2.93 Comm | 0.020262 | 0.020262 | 0.020262 | 0.0 | 2.85 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.09 Other | | 0.05871 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987191 -514.78217 -514.78217 53.484882 -39.889939 -57.114228 257.45881 -514.78217 0 987200 -514.78235 -514.78235 -64.804977 -71.874964 -113.67414 -8.8658285 -514.78235 0 987300 -514.78238 -514.78238 4.5432732 6.3945001 1.5392786 5.6960409 -514.78238 0 987400 -514.78238 -514.78238 -0.49895899 -0.4980918 -0.69921939 -0.29956578 -514.78238 0 987500 -514.78238 -514.78238 -0.008860706 -0.074078653 -0.050888264 0.098384799 -514.78238 0 987534 -514.78238 -514.78238 0.05020592 0.030102464 0.046144239 0.074371057 -514.78238 0 Loop time of 0.40571 on 1 procs for 343 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.782166465 -514.782383639 -514.782383639 Force two-norm initial, final = 0.222713 8.87769e-05 Force max component initial, final = 0.204005 5.89288e-05 Final line search alpha, max atom move = 1 5.89288e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34671 | 0.34671 | 0.34671 | 0.0 | 85.46 Neigh | 0.014165 | 0.014165 | 0.014165 | 0.0 | 3.49 Comm | 0.011499 | 0.011499 | 0.011499 | 0.0 | 2.83 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.09 Other | | 0.0329 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987534 -514.77971 -514.77971 8.7152234 29.067899 -46.029724 43.107495 -514.77971 0 987600 -514.77973 -514.77973 -0.0053344683 0.083151763 -0.35889419 0.25973903 -514.77973 0 987700 -514.77973 -514.77973 -0.016486502 -0.38682904 0.11328534 0.22408419 -514.77973 0 987800 -514.77973 -514.77973 0.09685064 -0.041472288 0.087476029 0.24454818 -514.77973 0 987900 -514.77973 -514.77973 -0.062251247 -0.074125079 -0.048364112 -0.064264549 -514.77973 0 988000 -514.77973 -514.77973 -0.0081277606 -0.050051719 -0.037342211 0.063010647 -514.77973 0 988057 -514.77973 -514.77973 0.0082514925 0.0063179659 0.011884843 0.0065516684 -514.77973 0 Loop time of 0.574805 on 1 procs for 523 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.779710507 -514.77972689 -514.77972689 Force two-norm initial, final = 0.0583186 1.48118e-05 Force max component initial, final = 0.0364748 9.41803e-06 Final line search alpha, max atom move = 1 9.41803e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50682 | 0.50682 | 0.50682 | 0.0 | 88.17 Neigh | 0.0032492 | 0.0032492 | 0.0032492 | 0.0 | 0.57 Comm | 0.015792 | 0.015792 | 0.015792 | 0.0 | 2.75 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.08 Other | | 0.04836 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988057 -514.78985 -514.78985 -35.148912 97.459988 -35.291124 -167.6156 -514.78985 0 988100 -514.78994 -514.78994 -7.2004913 -1.4261204 -0.48596139 -19.689392 -514.78994 0 988200 -514.78995 -514.78995 1.5611986 1.532738 1.2478411 1.9030167 -514.78995 0 988300 -514.78995 -514.78995 0.21974746 -0.35957802 -0.54446936 1.5632898 -514.78995 0 988400 -514.78995 -514.78995 0.35898323 0.58190747 0.62923926 -0.13419703 -514.78995 0 988500 -514.78995 -514.78995 -0.005844044 -0.010719224 -0.018142534 0.011329626 -514.78995 0 988600 -514.78995 -514.78995 0.010910666 0.0092383067 0.013573456 0.0099202361 -514.78995 0 988700 -514.78995 -514.78995 -3.5892315e-06 -7.746453e-07 1.7697687e-05 -2.7690736e-05 -514.78995 0 988800 -514.78995 -514.78995 -1.292142e-06 -1.1064961e-06 -1.3866606e-06 -1.3832694e-06 -514.78995 0 988900 -514.78995 -514.78995 -1.1680314e-09 2.499934e-08 2.2685614e-08 -5.1189048e-08 -514.78995 0 988903 -514.78995 -514.78995 1.8836857e-10 -6.5579566e-09 8.2934565e-09 -1.1703942e-09 -514.78995 0 Loop time of 0.984683 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.789847 -514.789947298 -514.789947298 Force two-norm initial, final = 0.163018 1.04885e-11 Force max component initial, final = 0.132823 6.57189e-12 Final line search alpha, max atom move = 1 6.57189e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86031 | 0.86031 | 0.86031 | 0.0 | 87.37 Neigh | 0.013132 | 0.013132 | 0.013132 | 0.0 | 1.33 Comm | 0.027438 | 0.027438 | 0.027438 | 0.0 | 2.79 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.09 Other | | 0.08276 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988903 -514.81252 -514.81252 -76.327588 165.96836 -24.023097 -370.92803 -514.81252 0 989000 -514.81298 -514.81298 -0.40095593 -0.5064216 -0.43264119 -0.263805 -514.81298 0 989100 -514.81298 -514.81298 -0.44420415 1.2920206 -1.251766 -1.3728671 -514.81298 0 989200 -514.81298 -514.81298 -0.08513969 -0.11365488 -0.14675048 0.0049862865 -514.81298 0 989228 -514.81298 -514.81298 -0.029108167 -0.056534798 0.11065275 -0.14144245 -514.81298 0 Loop time of 0.379846 on 1 procs for 325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.812518965 -514.812978347 -514.812978347 Force two-norm initial, final = 0.33766 0.00019438 Force max component initial, final = 0.293923 0.000112083 Final line search alpha, max atom move = 1 0.000112083 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32102 | 0.32102 | 0.32102 | 0.0 | 84.51 Neigh | 0.016873 | 0.016873 | 0.016873 | 0.0 | 4.44 Comm | 0.011073 | 0.011073 | 0.011073 | 0.0 | 2.92 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.08 Other | | 0.03053 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989228 -514.84758 -514.84758 -113.19817 235.03395 -11.316145 -563.31232 -514.84758 0 989300 -514.84865 -514.84865 6.7197418 39.336112 -32.989186 13.8123 -514.84865 0 989400 -514.84865 -514.84865 0.51698471 0.95748409 0.26336317 0.33010686 -514.84865 0 989500 -514.84865 -514.84865 -0.037153749 -0.063161586 -0.036612654 -0.011687007 -514.84865 0 989560 -514.84865 -514.84865 0.00067284879 -0.0022068397 0.003102773 0.001122613 -514.84865 0 Loop time of 0.382282 on 1 procs for 332 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.847579553 -514.848653274 -514.848653274 Force two-norm initial, final = 0.506971 4.28171e-06 Force max component initial, final = 0.446338 2.4583e-06 Final line search alpha, max atom move = 1 2.4583e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31583 | 0.31583 | 0.31583 | 0.0 | 82.62 Neigh | 0.025118 | 0.025118 | 0.025118 | 0.0 | 6.57 Comm | 0.011501 | 0.011501 | 0.011501 | 0.0 | 3.01 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.08 Other | | 0.02947 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989560 -514.89465 -514.89465 -133.00538 321.63984 4.2954605 -724.95145 -514.89465 0 989600 -514.89642 -514.89642 22.876536 65.097924 13.950152 -10.418469 -514.89642 0 989700 -514.89651 -514.89651 -12.037325 5.2029251 -33.643743 -7.6711587 -514.89651 0 989800 -514.89652 -514.89652 -0.99964934 -4.2981643 -1.1938169 2.4930333 -514.89652 0 989900 -514.89652 -514.89652 1.2181003 2.6166525 0.42448257 0.61316575 -514.89652 0 990000 -514.89652 -514.89652 -0.58892869 -1.2711187 0.16591376 -0.66158116 -514.89652 0 990100 -514.89652 -514.89652 0.016974667 0.017432683 0.017616834 0.015874483 -514.89652 0 990200 -514.89652 -514.89652 -7.1763992e-05 -1.6188117e-05 -0.0001272288 -7.1875063e-05 -514.89652 0 990300 -514.89652 -514.89652 -1.6998444e-09 -2.3418849e-08 1.1735692e-08 6.5836238e-09 -514.89652 0 990400 -514.89652 -514.89652 -3.5772004e-09 -1.3728925e-08 -1.2466965e-08 1.5464289e-08 -514.89652 0 990409 -514.89652 -514.89652 3.50031e-09 8.8126831e-09 2.3914156e-08 -2.2225909e-08 -514.89652 0 Loop time of 1.06499 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.894654378 -514.896523879 -514.896523879 Force two-norm initial, final = 0.65946 2.69352e-11 Force max component initial, final = 0.574352 1.89447e-11 Final line search alpha, max atom move = 1 1.89447e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88186 | 0.88186 | 0.88186 | 0.0 | 82.80 Neigh | 0.063051 | 0.063051 | 0.063051 | 0.0 | 5.92 Comm | 0.031802 | 0.031802 | 0.031802 | 0.0 | 2.99 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.08 Other | | 0.08723 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 116 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990409 -514.95345 -514.95345 -193.78143 320.83603 19.174812 -921.35513 -514.95345 0 990500 -514.95645 -514.95645 -0.7037185 -5.6798416 0.61296857 2.9557176 -514.95645 0 990600 -514.95645 -514.95645 1.4741899 2.2450201 -1.772121 3.9496706 -514.95645 0 990700 -514.95645 -514.95645 0.57025339 2.3595013 -0.14440797 -0.50433313 -514.95645 0 990800 -514.95645 -514.95645 1.3905382 1.0047949 1.3018503 1.8649694 -514.95645 0 990900 -514.95645 -514.95645 -0.28366404 -0.22774058 -0.30061305 -0.3226385 -514.95645 0 991000 -514.95645 -514.95645 0.063246455 0.10871055 0.077614443 0.0034143764 -514.95645 0 991100 -514.95645 -514.95645 -0.0007493958 -0.0041758428 -0.0024219998 0.0043496552 -514.95645 0 991200 -514.95645 -514.95645 2.7869006e-06 -1.0876588e-06 -2.0109095e-06 1.145927e-05 -514.95645 0 991300 -514.95645 -514.95645 -2.4158828e-07 -3.4435813e-07 -2.3993913e-08 -3.5641281e-07 -514.95645 0 991329 -514.95645 -514.95645 -6.9902522e-08 2.2947316e-08 -1.2575771e-07 -1.0689717e-07 -514.95645 0 Loop time of 1.07678 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.953448369 -514.956451979 -514.956451979 Force two-norm initial, final = 0.812174 1.32695e-10 Force max component initial, final = 0.729862 9.96059e-11 Final line search alpha, max atom move = 1 9.96059e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92301 | 0.92301 | 0.92301 | 0.0 | 85.72 Neigh | 0.03504 | 0.03504 | 0.03504 | 0.0 | 3.25 Comm | 0.030592 | 0.030592 | 0.030592 | 0.0 | 2.84 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.08 Other | | 0.0871 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991329 -515.02544 -515.02544 -329.62034 217.17702 27.491706 -1233.5297 -515.02544 0 991400 -515.03036 -515.03036 14.637732 4.9510753 9.3970265 29.565094 -515.03036 0 991500 -515.03046 -515.03046 2.902674 5.0629859 -1.0866961 4.7317322 -515.03046 0 991600 -515.03046 -515.03046 -2.871246 -3.6898262 -3.2483585 -1.6755534 -515.03046 0 991700 -515.03046 -515.03046 -0.095821114 0.14988805 -0.45075632 0.013404929 -515.03046 0 991800 -515.03046 -515.03046 0.014170767 -0.0085988641 -0.065623743 0.11673491 -515.03046 0 991900 -515.03046 -515.03046 -0.015202164 -0.016947744 -0.0054654363 -0.02319331 -515.03046 0 992000 -515.03046 -515.03046 -0.0013744157 0.0049147372 -0.001256114 -0.0077818702 -515.03046 0 992036 -515.03046 -515.03046 -0.0023881998 -0.0024355823 -0.0034402855 -0.0012887317 -515.03046 0 Loop time of 0.849874 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.025443972 -515.030459964 -515.030459964 Force two-norm initial, final = 1.03691 7.86545e-06 Force max component initial, final = 0.976978 2.72392e-06 Final line search alpha, max atom move = 1 2.72392e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71593 | 0.71593 | 0.71593 | 0.0 | 84.24 Neigh | 0.040304 | 0.040304 | 0.040304 | 0.0 | 4.74 Comm | 0.024621 | 0.024621 | 0.024621 | 0.0 | 2.90 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.09 Other | | 0.06808 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992036 -515.11473 -515.11473 -478.6603 50.600408 45.695905 -1532.2772 -515.11473 0 992100 -515.12194 -515.12194 13.699084 16.207824 18.574231 6.3151974 -515.12194 0 992200 -515.12211 -515.12211 -3.7228769 1.5867108 0.47778701 -13.233129 -515.12211 0 992300 -515.12212 -515.12212 0.21611499 1.4311083 -0.20614741 -0.5766159 -515.12212 0 992400 -515.12212 -515.12212 -0.24506748 -0.10316534 -0.19424598 -0.43779111 -515.12212 0 992500 -515.12212 -515.12212 -0.003723165 -0.027528353 -0.017660785 0.034019644 -515.12212 0 992530 -515.12212 -515.12212 0.030053469 0.030306083 0.024680733 0.03517359 -515.12212 0 Loop time of 0.648813 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.11473187 -515.12211685 -515.12211685 Force two-norm initial, final = 1.26438 4.25447e-05 Force max component initial, final = 1.21321 2.78518e-05 Final line search alpha, max atom move = 1 2.78518e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51869 | 0.51869 | 0.51869 | 0.0 | 79.94 Neigh | 0.060523 | 0.060523 | 0.060523 | 0.0 | 9.33 Comm | 0.019577 | 0.019577 | 0.019577 | 0.0 | 3.02 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.08 Other | | 0.04942 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992530 -515.22462 -515.22462 -551.60905 -39.494182 53.307623 -1668.6406 -515.22462 0 992600 -515.23338 -515.23338 -25.738189 -26.047794 -43.239522 -7.9272505 -515.23338 0 992700 -515.23353 -515.23353 -3.3100856 -4.339051 -11.093164 5.5019578 -515.23353 0 992800 -515.23354 -515.23354 0.52939705 0.46729477 0.42187664 0.69901975 -515.23354 0 992900 -515.23354 -515.23354 -0.0037226285 -0.0010979684 0.17866705 -0.18873697 -515.23354 0 992974 -515.23354 -515.23354 -0.013021375 -0.012640935 -0.013437886 -0.012985306 -515.23354 0 Loop time of 0.570162 on 1 procs for 444 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.224622034 -515.233536661 -515.233536661 Force two-norm initial, final = 1.37874 2.10361e-05 Force max component initial, final = 1.32058 1.06291e-05 Final line search alpha, max atom move = 1 1.06291e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45984 | 0.45984 | 0.45984 | 0.0 | 80.65 Neigh | 0.049282 | 0.049282 | 0.049282 | 0.0 | 8.64 Comm | 0.017062 | 0.017062 | 0.017062 | 0.0 | 2.99 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.08 Other | | 0.04344 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992974 -515.35255 -515.35255 -528.3785 57.218245 32.934979 -1675.2887 -515.35255 0 993000 -515.3612 -515.3612 57.012033 116.46843 7.0031189 47.564552 -515.3612 0 993100 -515.36204 -515.36204 -5.2420415 -19.099994 1.4043349 1.9695345 -515.36204 0 993200 -515.36206 -515.36206 5.2499891 2.3838277 11.452112 1.9140273 -515.36206 0 993300 -515.36207 -515.36207 -0.35759623 0.086375739 1.5063523 -2.6655168 -515.36207 0 993400 -515.36207 -515.36207 -0.0093996735 -0.21892502 0.088764052 0.10196194 -515.36207 0 993500 -515.36207 -515.36207 -0.038780862 0.0011039498 -0.052140561 -0.065305973 -515.36207 0 993539 -515.36207 -515.36207 0.0018741297 -0.0015098547 0.00380705 0.0033251938 -515.36207 0 Loop time of 0.752274 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.352550396 -515.362065838 -515.362065838 Force two-norm initial, final = 1.38961 7.06513e-06 Force max component initial, final = 1.32517 3.00997e-06 Final line search alpha, max atom move = 1 3.00997e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59698 | 0.59698 | 0.59698 | 0.0 | 79.36 Neigh | 0.073917 | 0.073917 | 0.073917 | 0.0 | 9.83 Comm | 0.023296 | 0.023296 | 0.023296 | 0.0 | 3.10 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.08 Other | | 0.05738 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993539 -515.49136 -515.49136 -428.43893 201.10055 108.37291 -1594.7903 -515.49136 0 993600 -515.50012 -515.50012 -152.59638 -132.30566 -194.23835 -131.24513 -515.50012 0 993700 -515.50051 -515.50051 -3.80583 -8.348111 -5.1150379 2.045659 -515.50051 0 993800 -515.50052 -515.50052 0.68059533 -2.1317563 1.9127982 2.2607441 -515.50052 0 993900 -515.50052 -515.50052 0.84659539 0.58093381 0.11419718 1.8446552 -515.50052 0 994000 -515.50052 -515.50052 0.012035024 0.058160714 -0.022704294 0.00064865155 -515.50052 0 994100 -515.50052 -515.50052 0.0019241638 0.0047517445 -0.0027298675 0.0037506143 -515.50052 0 994200 -515.50052 -515.50052 6.0453413e-06 1.2465562e-05 8.0770152e-06 -2.4065528e-06 -515.50052 0 994221 -515.50052 -515.50052 -8.0547468e-05 -8.4133385e-05 -0.00010870958 -4.8799442e-05 -515.50052 0 Loop time of 0.849198 on 1 procs for 682 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.49136414 -515.500518011 -515.500518011 Force two-norm initial, final = 1.33951 1.16635e-07 Force max component initial, final = 1.26091 8.59154e-08 Final line search alpha, max atom move = 1 8.59154e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69788 | 0.69788 | 0.69788 | 0.0 | 82.18 Neigh | 0.060341 | 0.060341 | 0.060341 | 0.0 | 7.11 Comm | 0.024935 | 0.024935 | 0.024935 | 0.0 | 2.94 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.08 Other | | 0.06527 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 114 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994221 -515.63175 -515.63175 -303.94987 317.31801 194.30154 -1423.4692 -515.63175 0 994300 -515.63948 -515.63948 -16.95248 38.79294 -37.601127 -52.049252 -515.63948 0 994400 -515.63966 -515.63966 2.5583571 9.3580058 -0.86731555 -0.81561885 -515.63966 0 994500 -515.63967 -515.63967 0.16308015 0.0054849078 -0.17265433 0.65640986 -515.63967 0 994600 -515.63967 -515.63967 -0.029335156 0.028373415 -0.6125205 0.49614161 -515.63967 0 994700 -515.63967 -515.63967 -0.0011938467 -0.0012768568 -0.00098941735 -0.0013152661 -515.63967 0 994800 -515.63967 -515.63967 -4.5189042e-05 -5.4571572e-05 3.5632612e-05 -0.00011662817 -515.63967 0 994823 -515.63967 -515.63967 5.4187793e-06 -1.7169985e-05 1.5374615e-05 1.8051708e-05 -515.63967 0 Loop time of 0.744303 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.631746078 -515.639667731 -515.639667731 Force two-norm initial, final = 1.22674 2.36644e-08 Force max component initial, final = 1.12502 1.42702e-08 Final line search alpha, max atom move = 1 1.42702e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61266 | 0.61266 | 0.61266 | 0.0 | 82.31 Neigh | 0.051214 | 0.051214 | 0.051214 | 0.0 | 6.88 Comm | 0.021836 | 0.021836 | 0.021836 | 0.0 | 2.93 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.08 Other | | 0.05787 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994823 -515.76316 -515.76316 -216.78486 300.27991 290.39358 -1241.0281 -515.76316 0 994900 -515.76907 -515.76907 25.808992 1.7825641 44.000799 31.643613 -515.76907 0 995000 -515.76921 -515.76921 -0.64828994 -0.33058234 -0.12582827 -1.4884592 -515.76921 0 995100 -515.76921 -515.76921 -0.014099761 -0.80914162 0.30615009 0.46069225 -515.76921 0 995200 -515.76921 -515.76921 0.10743112 -0.46912354 0.45116151 0.34025538 -515.76921 0 995300 -515.76921 -515.76921 0.00020953163 0.00054842567 -0.00022288655 0.00030305578 -515.76921 0 995400 -515.76921 -515.76921 1.5437605e-05 -3.8425438e-05 7.1485183e-05 1.325307e-05 -515.76921 0 995500 -515.76921 -515.76921 1.7555219e-08 2.7805538e-08 1.4247198e-08 1.061292e-08 -515.76921 0 995600 -515.76921 -515.76921 6.8763519e-10 -1.8375578e-08 -1.411384e-08 3.4552324e-08 -515.76921 0 995700 -515.76921 -515.76921 -1.3764906e-09 2.1362514e-09 -2.3092421e-09 -3.9564812e-09 -515.76921 0 995722 -515.76921 -515.76921 1.2735803e-09 3.2078994e-09 1.7442246e-10 4.3841904e-10 -515.76921 0 Loop time of 1.11592 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.763163051 -515.76920933 -515.76920933 Force two-norm initial, final = 1.09086 2.91777e-12 Force max component initial, final = 0.980545 2.53362e-12 Final line search alpha, max atom move = 1 2.53362e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94128 | 0.94128 | 0.94128 | 0.0 | 84.35 Neigh | 0.052785 | 0.052785 | 0.052785 | 0.0 | 4.73 Comm | 0.031608 | 0.031608 | 0.031608 | 0.0 | 2.83 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.08 Other | | 0.08915 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995722 -515.874 -515.874 -215.09534 60.224795 320.65246 -1026.1633 -515.874 0 995800 -515.87793 -515.87793 -11.89895 -8.7460595 3.4538168 -30.404608 -515.87793 0 995900 -515.87801 -515.87801 -6.3819172 -8.70455 -0.96241797 -9.4787837 -515.87801 0 996000 -515.87801 -515.87801 -0.52253886 -1.1067593 0.60033906 -1.0611964 -515.87801 0 996100 -515.87801 -515.87801 -0.0045490133 0.0045991139 0.00031577999 -0.018561934 -515.87801 0 996200 -515.87801 -515.87801 -3.9188252e-06 -9.7103828e-06 3.2633209e-07 -2.3724249e-06 -515.87801 0 996300 -515.87801 -515.87801 1.9870754e-08 6.0384042e-08 -5.93364e-08 5.8564621e-08 -515.87801 0 996337 -515.87801 -515.87801 -8.4110953e-09 8.422503e-09 -7.5948499e-08 4.229271e-08 -515.87801 0 Loop time of 0.74037 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.874003173 -515.878010908 -515.878010908 Force two-norm initial, final = 0.896677 7.39969e-11 Force max component initial, final = 0.810621 5.99788e-11 Final line search alpha, max atom move = 1 5.99788e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6156 | 0.6156 | 0.6156 | 0.0 | 83.15 Neigh | 0.046044 | 0.046044 | 0.046044 | 0.0 | 6.22 Comm | 0.021401 | 0.021401 | 0.021401 | 0.0 | 2.89 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.08 Other | | 0.05659 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 82 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996337 -515.95382 -515.95382 -224.50879 -210.83161 321.40954 -784.10429 -515.95382 0 996400 -515.95587 -515.95587 -6.17394 37.02849 -22.419678 -33.130632 -515.95587 0 996500 -515.95596 -515.95596 -15.440743 -26.27045 -31.583033 11.531254 -515.95596 0 996600 -515.95596 -515.95596 1.7990441 3.4047799 -1.202019 3.1943713 -515.95596 0 996700 -515.95596 -515.95596 -1.2635584 -1.5805213 -0.23751872 -1.9726351 -515.95596 0 996800 -515.95596 -515.95596 -0.1905698 -0.13749582 0.10116986 -0.53538343 -515.95596 0 996900 -515.95596 -515.95596 -0.047303826 -0.22149585 -0.10839637 0.18798075 -515.95596 0 997000 -515.95596 -515.95596 0.051072342 0.028660765 0.11125789 0.013298374 -515.95596 0 997100 -515.95596 -515.95596 0.024910906 0.016111162 0.037671614 0.020949942 -515.95596 0 997200 -515.95596 -515.95596 1.7459153e-07 1.25348e-05 2.8194018e-05 -4.0205043e-05 -515.95596 0 997300 -515.95596 -515.95596 -2.5304738e-09 3.1815585e-10 -1.2505429e-09 -6.6590342e-09 -515.95596 0 997400 -515.95596 -515.95596 8.5762975e-10 -2.3413466e-10 8.2043344e-10 1.9865905e-09 -515.95596 0 997500 -515.95596 -515.95596 3.0505448e-09 4.0361936e-09 1.1175324e-09 3.9979084e-09 -515.95596 0 997555 -515.95596 -515.95596 1.9691126e-09 1.2153001e-09 2.2724866e-09 2.4195511e-09 -515.95596 0 Loop time of 1.47592 on 1 procs for 1218 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.953819676 -515.955963981 -515.955963981 Force two-norm initial, final = 0.719387 3.07107e-12 Force max component initial, final = 0.619309 1.91128e-12 Final line search alpha, max atom move = 1 1.91128e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2392 | 1.2392 | 1.2392 | 0.0 | 83.96 Neigh | 0.075847 | 0.075847 | 0.075847 | 0.0 | 5.14 Comm | 0.042349 | 0.042349 | 0.042349 | 0.0 | 2.87 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.08 Other | | 0.117 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 Neighbor list builds = 136 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997555 -515.99682 -515.99682 -166.08273 -453.93947 398.20673 -442.51545 -515.99682 0 997600 -515.99748 -515.99748 -21.888529 -4.1074956 -64.72379 3.1656983 -515.99748 0 997700 -515.99753 -515.99753 3.4080591 -4.1945153 4.293572 10.12512 -515.99753 0 997800 -515.99753 -515.99753 -1.9924323 -2.7710062 -1.7887622 -1.4175285 -515.99753 0 997900 -515.99754 -515.99754 -0.77904718 -0.34066326 -1.3150035 -0.68147474 -515.99754 0 998000 -515.99754 -515.99754 -0.00031640321 0.0026162755 -0.0010162716 -0.0025492135 -515.99754 0 998042 -515.99754 -515.99754 -0.0069151141 0.006788623 -0.019727666 -0.0078062995 -515.99754 0 Loop time of 0.622333 on 1 procs for 487 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.996821748 -515.99753533 -515.99753533 Force two-norm initial, final = 0.601579 1.7632e-05 Force max component initial, final = 0.358485 1.55743e-05 Final line search alpha, max atom move = 1 1.55743e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50555 | 0.50555 | 0.50555 | 0.0 | 81.23 Neigh | 0.049161 | 0.049161 | 0.049161 | 0.0 | 7.90 Comm | 0.018697 | 0.018697 | 0.018697 | 0.0 | 3.00 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.08 Other | | 0.04831 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998042 -516.0017 -516.0017 -30.858199 -513.49656 461.44801 -40.526045 -516.0017 0 998100 -516.00184 -516.00184 -11.464548 -10.688934 -14.877444 -8.8272642 -516.00184 0 998200 -516.00184 -516.00184 -0.44364103 5.6945727 -4.823519 -2.2019768 -516.00184 0 998300 -516.00184 -516.00184 0.45091025 1.6007319 -0.37635064 0.12834946 -516.00184 0 998400 -516.00184 -516.00184 -0.39008317 -0.38593139 -0.019633592 -0.76468454 -516.00184 0 998500 -516.00184 -516.00184 -0.0016747661 -0.021797646 0.0065754746 0.010197873 -516.00184 0 998600 -516.00184 -516.00184 0.0022961036 0.0016632525 0.0012786182 0.0039464402 -516.00184 0 998700 -516.00184 -516.00184 1.4139485e-06 7.4770086e-05 -5.3759793e-05 -1.6768448e-05 -516.00184 0 998800 -516.00184 -516.00184 9.8757471e-09 3.3471248e-07 3.1229962e-07 -6.1738486e-07 -516.00184 0 998900 -516.00184 -516.00184 1.1052201e-08 2.3245222e-08 4.7431246e-09 5.1682567e-09 -516.00184 0 999000 -516.00184 -516.00184 -9.3737672e-09 -1.3043347e-08 -3.1809557e-09 -1.1896999e-08 -516.00184 0 999100 -516.00184 -516.00184 1.2829244e-09 1.068305e-09 2.5701078e-09 2.103604e-10 -516.00184 0 999114 -516.00184 -516.00184 -7.5283542e-11 -2.4260186e-10 -1.6795351e-09 1.6962864e-09 -516.00184 0 Loop time of 1.23533 on 1 procs for 1072 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.001704992 -516.001842071 -516.001842071 Force two-norm initial, final = 0.546849 2.42912e-12 Force max component initial, final = 0.405479 1.33945e-12 Final line search alpha, max atom move = 1 1.33945e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0913 | 1.0913 | 1.0913 | 0.0 | 88.34 Neigh | 0.0066731 | 0.0066731 | 0.0066731 | 0.0 | 0.54 Comm | 0.033401 | 0.033401 | 0.033401 | 0.0 | 2.70 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.09 Other | | 0.1026 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999114 -515.97436 -515.97436 119.16462 -469.5084 511.92717 315.07511 -515.97436 0 999200 -515.97479 -515.97479 1.7587873 2.3587133 0.97696603 1.9406826 -515.97479 0 999300 -515.97479 -515.97479 0.15479202 0.13544594 0.15384367 0.17508646 -515.97479 0 999400 -515.97479 -515.97479 0.021676857 0.0076925292 0.027614023 0.029724019 -515.97479 0 999500 -515.97479 -515.97479 0.002707585 0.0026169423 0.0028001444 0.0027056683 -515.97479 0 999600 -515.97479 -515.97479 -2.3169457e-08 7.843986e-08 -3.1817963e-07 1.7023139e-07 -515.97479 0 999608 -515.97479 -515.97479 -2.5830522e-07 -1.6967683e-07 -3.6658373e-07 -2.3865511e-07 -515.97479 0 Loop time of 0.580729 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.974364216 -515.974788669 -515.974788669 Force two-norm initial, final = 0.607849 3.93505e-10 Force max component initial, final = 0.404233 2.8942e-10 Final line search alpha, max atom move = 1 2.8942e-10 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50548 | 0.50548 | 0.50548 | 0.0 | 87.04 Neigh | 0.01148 | 0.01148 | 0.01148 | 0.0 | 1.98 Comm | 0.015913 | 0.015913 | 0.015913 | 0.0 | 2.74 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.09 Other | | 0.04723 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999608 -515.92439 -515.92439 166.68456 -498.1495 468.74624 529.45695 -515.92439 0 999700 -515.92534 -515.92534 1.8834623 1.8167291 2.2647429 1.5689151 -515.92534 0 999800 -515.92534 -515.92534 -0.25791621 -0.49519299 0.39672763 -0.67528326 -515.92534 0 999900 -515.92534 -515.92534 0.2696968 -0.11262439 0.023527817 0.89818696 -515.92534 0 1000000 -515.92534 -515.92534 -0.35971654 0.38340347 -0.90653456 -0.55601854 -515.92534 0 1000100 -515.92534 -515.92534 0.001566791 -0.0035015659 0.022919334 -0.014717395 -515.92534 0 1000200 -515.92534 -515.92534 3.2935533e-06 6.3907898e-05 3.2740708e-05 -8.6767946e-05 -515.92534 0 1000300 -515.92534 -515.92534 8.6368277e-07 7.7342649e-07 4.0426124e-07 1.4133606e-06 -515.92534 0 1000400 -515.92534 -515.92534 1.4973699e-08 2.8497653e-08 9.8507491e-09 6.5726966e-09 -515.92534 0 1000490 -515.92534 -515.92534 -3.302733e-08 -4.9560295e-08 -9.859957e-09 -3.966174e-08 -515.92534 0 Loop time of 1.05022 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.924393775 -515.925344904 -515.925344904 Force two-norm initial, final = 0.696154 5.6178e-11 Force max component initial, final = 0.418102 3.91505e-11 Final line search alpha, max atom move = 1 3.91505e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9102 | 0.9102 | 0.9102 | 0.0 | 86.67 Neigh | 0.024879 | 0.024879 | 0.024879 | 0.0 | 2.37 Comm | 0.028756 | 0.028756 | 0.028756 | 0.0 | 2.74 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.08 Other | | 0.08529 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25137 ave 25137 max 25137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25137 Ave neighs/atom = 216.698 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000490 -515.86342 -515.86342 180.93492 -470.65261 389.4199 624.03747 -515.86342 0 1000500 -515.86447 -515.86447 122.36584 102.46928 419.18145 -154.55323 -515.86447 0 1000600 -515.86475 -515.86475 4.1263075 -6.4363381 8.4316897 10.383571 -515.86475 0 1000700 -515.86475 -515.86475 -1.0041246 -1.4716401 -0.52592547 -1.0148083 -515.86475 0 1000800 -515.86475 -515.86475 -0.0491638 -0.12059467 0.027657779 -0.054554505 -515.86475 0 1000900 -515.86475 -515.86475 -0.00077289246 -0.0042770194 -0.0034811173 0.0054394592 -515.86475 0 1001000 -515.86475 -515.86475 0.00078469345 -0.0019578936 0.0019956632 0.0023163108 -515.86475 0 1001100 -515.86475 -515.86475 0.0020356564 0.0019907093 0.0017009264 0.0024153336 -515.86475 0 1001200 -515.86475 -515.86475 -4.1435741e-05 1.9985347e-05 3.8987e-06 -0.00014819127 -515.86475 0 1001300 -515.86475 -515.86475 -6.8457287e-09 -8.9573222e-08 5.1700635e-08 1.73354e-08 -515.86475 0 1001400 -515.86475 -515.86475 5.6175121e-10 1.1534616e-08 1.6810665e-09 -1.1530429e-08 -515.86475 0 1001406 -515.86475 -515.86475 1.0156303e-09 1.6540347e-09 2.2072596e-09 -8.144034e-10 -515.86475 0 Loop time of 1.07905 on 1 procs for 916 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863424988 -515.864751865 -515.864751865 Force two-norm initial, final = 0.708326 2.7446e-12 Force max component initial, final = 0.492835 1.74316e-12 Final line search alpha, max atom move = 1 1.74316e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92722 | 0.92722 | 0.92722 | 0.0 | 85.93 Neigh | 0.033556 | 0.033556 | 0.033556 | 0.0 | 3.11 Comm | 0.030268 | 0.030268 | 0.030268 | 0.0 | 2.81 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.08 Other | | 0.0869 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001406 -515.8006 -515.8006 143.59424 -483.97153 311.3196 603.43466 -515.8006 0 1001500 -515.80187 -515.80187 16.939098 24.993575 11.427316 14.396405 -515.80187 0 1001600 -515.80187 -515.80187 -0.53049553 1.3467017 1.4252609 -4.3634491 -515.80187 0 1001700 -515.80187 -515.80187 -1.6356717 -2.9404857 -0.98050258 -0.98602685 -515.80187 0 1001800 -515.80187 -515.80187 -0.33144722 -1.2197104 0.60130301 -0.37593423 -515.80187 0 1001900 -515.80187 -515.80187 -0.0005941428 0.010054685 -0.029901156 0.018064043 -515.80187 0 1002000 -515.80187 -515.80187 -3.2657744e-05 -3.7185355e-05 -2.4822204e-05 -3.5965672e-05 -515.80187 0 1002100 -515.80187 -515.80187 -2.3052194e-06 -2.4561174e-06 -2.5312556e-06 -1.9282851e-06 -515.80187 0 1002195 -515.80187 -515.80187 4.0121246e-09 5.3078922e-10 -1.6434622e-08 2.7940207e-08 -515.80187 0 Loop time of 0.952394 on 1 procs for 789 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.800595204 -515.801871099 -515.801871099 Force two-norm initial, final = 0.678207 2.91761e-11 Force max component initial, final = 0.476621 2.20661e-11 Final line search alpha, max atom move = 1 2.20661e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81527 | 0.81527 | 0.81527 | 0.0 | 85.60 Neigh | 0.03143 | 0.03143 | 0.03143 | 0.0 | 3.30 Comm | 0.026901 | 0.026901 | 0.026901 | 0.0 | 2.82 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.08 Other | | 0.07786 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002195 -515.74043 -515.74043 115.99786 -480.93856 254.15817 574.77398 -515.74043 0 1002200 -515.7412 -515.7412 65.398827 22.961417 48.05223 125.18283 -515.7412 0 1002300 -515.7415 -515.7415 -15.139852 -12.536954 -26.773357 -6.1092453 -515.7415 0 1002400 -515.7415 -515.7415 0.5028667 0.22618611 1.450962 -0.16854804 -515.7415 0 1002500 -515.7415 -515.7415 -0.055431491 0.028048818 0.033350718 -0.22769401 -515.7415 0 1002600 -515.7415 -515.7415 0.0050971878 -0.0065580289 0.030314495 -0.0084649032 -515.7415 0 1002700 -515.7415 -515.7415 0.002925612 0.0032126707 0.0034627314 0.0021014339 -515.7415 0 1002800 -515.7415 -515.7415 0.0002083996 0.0019290947 -0.0018947783 0.0005908824 -515.7415 0 1002900 -515.7415 -515.7415 -1.0049504e-06 -2.0985863e-06 1.1564113e-06 -2.0726763e-06 -515.7415 0 1003000 -515.7415 -515.7415 6.3528631e-08 -1.6436901e-07 -6.7719578e-09 3.6172686e-07 -515.7415 0 1003100 -515.7415 -515.7415 5.7511904e-09 1.328532e-08 2.1610987e-09 1.8071528e-09 -515.7415 0 1003145 -515.7415 -515.7415 -1.1398157e-07 -6.9112452e-08 -2.1737513e-07 -5.5457134e-08 -515.7415 0 Loop time of 1.16571 on 1 procs for 950 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.740431107 -515.74150111 -515.74150111 Force two-norm initial, final = 0.641818 1.86262e-10 Force max component initial, final = 0.454027 1.7171e-10 Final line search alpha, max atom move = 1 1.7171e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0042 | 1.0042 | 1.0042 | 0.0 | 86.15 Neigh | 0.031355 | 0.031355 | 0.031355 | 0.0 | 2.69 Comm | 0.032608 | 0.032608 | 0.032608 | 0.0 | 2.80 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.09 Other | | 0.09628 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003145 -515.68844 -515.68844 90.24633 -385.6257 154.07301 502.29168 -515.68844 0 1003200 -515.68914 -515.68914 -3.3323049 1.2531585 -6.9826284 -4.2674447 -515.68914 0 1003300 -515.68916 -515.68916 0.074913116 -1.3017748 1.9309479 -0.40443379 -515.68916 0 1003400 -515.68916 -515.68916 -0.56003003 -0.60782987 -0.65838591 -0.4138743 -515.68916 0 1003500 -515.68916 -515.68916 0.035225935 0.037183005 0.039298006 0.029196795 -515.68916 0 1003600 -515.68916 -515.68916 -2.0813122e-05 -9.5661071e-05 -9.878502e-05 0.00013200672 -515.68916 0 1003700 -515.68916 -515.68916 1.9435245e-08 8.4755237e-10 1.6901318e-08 4.0556864e-08 -515.68916 0 1003800 -515.68916 -515.68916 -1.8697052e-08 -1.9507968e-08 -1.7256412e-08 -1.9326775e-08 -515.68916 0 1003808 -515.68916 -515.68916 7.9176739e-10 -3.5623548e-10 2.7624059e-10 2.4552971e-09 -515.68916 0 Loop time of 0.787262 on 1 procs for 663 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688439104 -515.689157646 -515.689157646 Force two-norm initial, final = 0.527735 2.98891e-12 Force max component initial, final = 0.396805 1.93945e-12 Final line search alpha, max atom move = 1 1.93945e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68245 | 0.68245 | 0.68245 | 0.0 | 86.69 Neigh | 0.017627 | 0.017627 | 0.017627 | 0.0 | 2.24 Comm | 0.021772 | 0.021772 | 0.021772 | 0.0 | 2.77 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.09 Other | | 0.06457 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003808 -515.64809 -515.64809 96.729752 -209.42488 87.89251 411.72163 -515.64809 0 1003900 -515.64848 -515.64848 -0.98556108 3.3936313 -3.0323843 -3.3179302 -515.64848 0 1004000 -515.64848 -515.64848 -0.036077821 -0.26594078 0.074756514 0.082950804 -515.64848 0 1004100 -515.64848 -515.64848 0.010401637 -0.028657974 0.085734007 -0.025871123 -515.64848 0 1004200 -515.64848 -515.64848 -0.020700753 -0.023274007 -0.029635731 -0.0091925213 -515.64848 0 1004300 -515.64848 -515.64848 -8.1533102e-05 0.0002180359 -0.00073093556 0.00026830036 -515.64848 0 1004315 -515.64848 -515.64848 -1.2394969e-05 -1.2391135e-05 -1.2058949e-05 -1.2734824e-05 -515.64848 0 Loop time of 0.627603 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.648089069 -515.648475949 -515.648475949 Force two-norm initial, final = 0.380168 2.04148e-08 Force max component initial, final = 0.325278 1.00604e-08 Final line search alpha, max atom move = 1 1.00604e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53764 | 0.53764 | 0.53764 | 0.0 | 85.67 Neigh | 0.019251 | 0.019251 | 0.019251 | 0.0 | 3.07 Comm | 0.017746 | 0.017746 | 0.017746 | 0.0 | 2.83 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.08 Other | | 0.05234 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004315 -515.62128 -515.62128 81.734193 -53.615722 28.116314 270.70199 -515.62128 0 1004400 -515.62141 -515.62141 -4.9155327 -2.9103014 -7.3243242 -4.5119724 -515.62141 0 1004500 -515.62141 -515.62141 -0.2703803 -2.4848406 2.5733024 -0.89960277 -515.62141 0 1004600 -515.62141 -515.62141 0.16323484 0.29716238 0.90163375 -0.70909161 -515.62141 0 1004700 -515.62141 -515.62141 -0.073049325 -0.058607316 -0.06460901 -0.09593165 -515.62141 0 1004800 -515.62141 -515.62141 -0.00079322835 -0.012726167 0.0084645785 0.0018819031 -515.62141 0 1004900 -515.62141 -515.62141 -0.0028606265 -0.0041456543 -0.0023557513 -0.002080474 -515.62141 0 1005000 -515.62141 -515.62141 -0.00046107694 -0.0010693175 -0.00055441205 0.00024049869 -515.62141 0 1005100 -515.62141 -515.62141 -2.1999615e-06 4.1867445e-08 -1.9937405e-06 -4.6480115e-06 -515.62141 0 1005200 -515.62141 -515.62141 -7.555747e-09 -1.5011861e-08 5.7768434e-09 -1.3432223e-08 -515.62141 0 1005217 -515.62141 -515.62141 8.536864e-09 1.4333346e-09 8.4980865e-09 1.5679171e-08 -515.62141 0 Loop time of 1.05915 on 1 procs for 902 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.621284721 -515.621408987 -515.621408987 Force two-norm initial, final = 0.22285 1.66223e-11 Force max component initial, final = 0.213881 1.23877e-11 Final line search alpha, max atom move = 1 1.23877e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92407 | 0.92407 | 0.92407 | 0.0 | 87.25 Neigh | 0.017741 | 0.017741 | 0.017741 | 0.0 | 1.68 Comm | 0.029209 | 0.029209 | 0.029209 | 0.0 | 2.76 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.08 Other | | 0.08709 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005217 -515.60916 -515.60916 38.453889 113.18718 -78.367767 80.542256 -515.60916 0 1005300 -515.60917 -515.60917 1.5417667 2.025022 1.156829 1.4434492 -515.60917 0 1005400 -515.60917 -515.60917 -0.074278806 -0.081066807 -0.10020934 -0.04156027 -515.60917 0 1005500 -515.60917 -515.60917 -0.0092620821 -0.015959859 -0.024565546 0.012739159 -515.60917 0 1005600 -515.60917 -515.60917 4.7201518e-05 -0.00064090405 0.00020442449 0.00057808412 -515.60917 0 1005700 -515.60917 -515.60917 4.278539e-07 1.5765162e-06 1.9260302e-06 -2.2189847e-06 -515.60917 0 1005797 -515.60917 -515.60917 -3.1289013e-08 -3.8603436e-08 2.0231784e-08 -7.5495388e-08 -515.60917 0 Loop time of 0.656207 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.609156699 -515.609172893 -515.609172893 Force two-norm initial, final = 0.126922 6.90857e-11 Force max component initial, final = 0.0894345 5.96523e-11 Final line search alpha, max atom move = 1 5.96523e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58188 | 0.58188 | 0.58188 | 0.0 | 88.67 Neigh | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.21 Comm | 0.017596 | 0.017596 | 0.017596 | 0.0 | 2.68 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.09 Other | | 0.05463 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005797 -515.61198 -515.61198 -30.662884 198.58908 -110.96942 -179.60832 -515.61198 0 1005800 -515.61201 -515.61201 -2.5328502 -51.205958 178.2929 -134.6855 -515.61201 0 1005900 -515.61216 -515.61216 -4.5280095 -3.4497189 -5.1812639 -4.9530457 -515.61216 0 1006000 -515.61217 -515.61217 1.2365332 0.24866036 3.7218059 -0.26086665 -515.61217 0 1006100 -515.61217 -515.61217 2.9786794 2.6445118 2.8059545 3.4855718 -515.61217 0 1006200 -515.61217 -515.61217 0.10691101 2.3739859 -1.1521128 -0.90113999 -515.61217 0 1006300 -515.61217 -515.61217 0.00093271669 0.0027128047 -9.6951879e-05 0.00018229728 -515.61217 0 1006400 -515.61217 -515.61217 0.00019887824 0.0012506873 -0.00094471574 0.0002906632 -515.61217 0 1006500 -515.61217 -515.61217 3.5748911e-07 -1.5207499e-06 3.8718021e-07 2.206037e-06 -515.61217 0 1006600 -515.61217 -515.61217 9.3175751e-08 9.4557707e-08 2.2987909e-07 -4.4909547e-08 -515.61217 0 1006700 -515.61217 -515.61217 -9.8370573e-09 -1.9981024e-08 -2.8866515e-09 -6.6434967e-09 -515.61217 0 1006800 -515.61217 -515.61217 5.1404686e-09 5.0475127e-09 -1.5300296e-09 1.1903923e-08 -515.61217 0 1006803 -515.61217 -515.61217 6.4006789e-10 1.6635587e-10 1.5105865e-09 2.4326132e-10 -515.61217 0 Loop time of 1.16506 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.611980355 -515.612171402 -515.612171402 Force two-norm initial, final = 0.236105 2.03691e-12 Force max component initial, final = 0.156918 1.19362e-12 Final line search alpha, max atom move = 1 1.19362e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0178 | 1.0178 | 1.0178 | 0.0 | 87.36 Neigh | 0.017656 | 0.017656 | 0.017656 | 0.0 | 1.52 Comm | 0.031738 | 0.031738 | 0.031738 | 0.0 | 2.72 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.09 Other | | 0.09664 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006803 -515.63038 -515.63038 -57.498115 285.21972 -132.13364 -325.58043 -515.63038 0 1006900 -515.63089 -515.63089 4.0046716 3.792669 8.5628527 -0.34150684 -515.63089 0 1007000 -515.6309 -515.6309 1.0105048 3.5438854 -2.3955293 1.8831581 -515.6309 0 1007100 -515.6309 -515.6309 0.34044116 -0.33521163 0.87417977 0.48235533 -515.6309 0 1007200 -515.6309 -515.6309 0.13344795 0.20014034 0.078057779 0.12214574 -515.6309 0 1007300 -515.6309 -515.6309 -0.045569446 0.012846538 -0.022438172 -0.1271167 -515.6309 0 1007400 -515.6309 -515.6309 0.00034508464 -0.00034198819 0.00025626716 0.0011209749 -515.6309 0 1007500 -515.6309 -515.6309 6.0227707e-05 -5.701648e-05 0.00027748805 -3.978845e-05 -515.6309 0 1007600 -515.6309 -515.6309 -3.8694607e-07 -9.0099199e-06 1.2058944e-05 -4.2098625e-06 -515.6309 0 1007700 -515.6309 -515.6309 -7.7389718e-09 -1.8247018e-08 -1.6440383e-08 1.1470485e-08 -515.6309 0 1007800 -515.6309 -515.6309 -1.0805872e-09 -2.7876413e-11 -1.046033e-09 -2.1678522e-09 -515.6309 0 1007824 -515.6309 -515.6309 3.4154813e-09 6.3284288e-09 3.744793e-09 1.7322196e-10 -515.6309 0 Loop time of 1.15563 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.630379471 -515.63089839 -515.63089839 Force two-norm initial, final = 0.369796 6.38535e-12 Force max component initial, final = 0.257252 4.99929e-12 Final line search alpha, max atom move = 1 4.99929e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 87.57 Neigh | 0.015816 | 0.015816 | 0.015816 | 0.0 | 1.37 Comm | 0.031724 | 0.031724 | 0.031724 | 0.0 | 2.75 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.08 Other | | 0.09499 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007824 -515.66352 -515.66352 -87.972163 384.57136 -190.07171 -458.41614 -515.66352 0 1007900 -515.6644 -515.6644 1.3615119 -7.3404556 -20.396864 31.821856 -515.6644 0 1008000 -515.66442 -515.66442 -2.2193477 0.21433304 -4.5420958 -2.3302804 -515.66442 0 1008100 -515.66442 -515.66442 0.55730344 1.0740899 0.050867135 0.54695327 -515.66442 0 1008200 -515.66442 -515.66442 0.0015058936 -0.0023819172 0.0046243455 0.0022752524 -515.66442 0 1008300 -515.66442 -515.66442 1.4032081e-05 0.00039382665 0.00096453097 -0.0013162614 -515.66442 0 1008400 -515.66442 -515.66442 -2.7690764e-07 -6.8733892e-06 4.5889541e-06 1.4537122e-06 -515.66442 0 1008481 -515.66442 -515.66442 -5.7227423e-09 -4.0813109e-09 -7.6233039e-09 -5.463612e-09 -515.66442 0 Loop time of 0.777965 on 1 procs for 657 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.663521801 -515.664417207 -515.664417207 Force two-norm initial, final = 0.511788 1.10613e-11 Force max component initial, final = 0.362176 6.0226e-12 Final line search alpha, max atom move = 1 6.0226e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65961 | 0.65961 | 0.65961 | 0.0 | 84.79 Neigh | 0.032418 | 0.032418 | 0.032418 | 0.0 | 4.17 Comm | 0.022483 | 0.022483 | 0.022483 | 0.0 | 2.89 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.09 Other | | 0.06263 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008481 -515.70634 -515.70634 -106.4485 505.0425 -260.03346 -564.35456 -515.70634 0 1008500 -515.70739 -515.70739 -25.074354 -22.54805 -56.361437 3.6864258 -515.70739 0 1008600 -515.70761 -515.70761 0.21703387 5.9490085 2.5194204 -7.8173273 -515.70761 0 1008700 -515.70761 -515.70761 -2.9310196 -3.1869102 -4.3536763 -1.2524723 -515.70761 0 1008800 -515.70762 -515.70762 1.2566875 1.0569157 3.2967731 -0.5836263 -515.70762 0 1008900 -515.70762 -515.70762 0.075050423 0.011542783 -0.088926432 0.30253492 -515.70762 0 1009000 -515.70762 -515.70762 -0.083495963 -0.59724976 0.18825145 0.15851042 -515.70762 0 1009100 -515.70762 -515.70762 0.46104778 0.48514061 0.4218533 0.47614942 -515.70762 0 1009200 -515.70762 -515.70762 -0.015507252 -0.029365101 -0.04987362 0.032716964 -515.70762 0 1009300 -515.70762 -515.70762 -0.016516057 -0.012951393 -0.0048280747 -0.031768703 -515.70762 0 1009400 -515.70762 -515.70762 0.00018820934 0.00017329301 0.00043283748 -4.1502479e-05 -515.70762 0 1009500 -515.70762 -515.70762 -8.6183677e-06 -1.5296713e-05 -5.0282184e-06 -5.5301717e-06 -515.70762 0 1009600 -515.70762 -515.70762 3.2580565e-07 2.7653899e-07 3.6965701e-07 3.3122096e-07 -515.70762 0 1009700 -515.70762 -515.70762 -2.623318e-08 -7.42348e-08 -1.8973389e-08 1.450865e-08 -515.70762 0 1009780 -515.70762 -515.70762 1.8241129e-09 -3.5321577e-09 5.5656675e-09 3.4388288e-09 -515.70762 0 Loop time of 1.51198 on 1 procs for 1299 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70633663 -515.707616718 -515.707616718 Force two-norm initial, final = 0.649379 7.61309e-12 Force max component initial, final = 0.445826 4.39652e-12 Final line search alpha, max atom move = 1 4.39652e-12 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3062 | 1.3062 | 1.3062 | 0.0 | 86.39 Neigh | 0.038386 | 0.038386 | 0.038386 | 0.0 | 2.54 Comm | 0.042565 | 0.042565 | 0.042565 | 0.0 | 2.82 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.09 Other | | 0.1232 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009780 -515.75458 -515.75458 -128.69756 487.04284 -282.12298 -591.01253 -515.75458 0 1009800 -515.75579 -515.75579 -33.2604 -67.283155 -29.208191 -3.2898555 -515.75579 0 1009900 -515.75598 -515.75598 6.9198116 7.3100681 5.7788174 7.6705494 -515.75598 0 1010000 -515.75599 -515.75599 -2.3254569 0.46344153 -5.6729301 -1.7668821 -515.75599 0 1010100 -515.75599 -515.75599 -0.40087365 -0.30121588 -0.32345944 -0.57794563 -515.75599 0 1010200 -515.75599 -515.75599 -0.3545135 -0.40919986 -0.33187779 -0.32246284 -515.75599 0 1010289 -515.75599 -515.75599 0.00023606619 0.00068575459 -8.608266e-06 3.1052249e-05 -515.75599 0 Loop time of 0.611339 on 1 procs for 509 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.754582894 -515.755990067 -515.755990067 Force two-norm initial, final = 0.66264 8.27707e-07 Force max component initial, final = 0.466819 5.41441e-07 Final line search alpha, max atom move = 1 5.41441e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51532 | 0.51532 | 0.51532 | 0.0 | 84.29 Neigh | 0.028789 | 0.028789 | 0.028789 | 0.0 | 4.71 Comm | 0.017571 | 0.017571 | 0.017571 | 0.0 | 2.87 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.08 Other | | 0.04905 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010289 -515.80108 -515.80108 -79.865525 565.50211 -330.58083 -474.51785 -515.80108 0 1010300 -515.80196 -515.80196 41.739396 65.533607 20.873273 38.811308 -515.80196 0 1010400 -515.80216 -515.80216 -0.23569373 -1.2808741 2.497139 -1.923346 -515.80216 0 1010500 -515.80216 -515.80216 0.91650845 -0.63716086 1.7215631 1.6651231 -515.80216 0 1010600 -515.80216 -515.80216 0.17241254 0.32539622 0.066363326 0.12547808 -515.80216 0 1010700 -515.80216 -515.80216 -0.0029527458 -0.0082786646 -0.0023572121 0.0017776392 -515.80216 0 1010800 -515.80216 -515.80216 -0.00041912636 -0.00081029188 -0.00020080695 -0.00024628024 -515.80216 0 1010900 -515.80216 -515.80216 -0.00012501462 -0.00024203346 3.6698697e-05 -0.00016970911 -515.80216 0 1011000 -515.80216 -515.80216 -7.717493e-07 -8.1458688e-07 -6.6033424e-07 -8.4032679e-07 -515.80216 0 1011100 -515.80216 -515.80216 2.6579135e-08 3.2323161e-08 3.2164858e-08 1.5249385e-08 -515.80216 0 1011193 -515.80216 -515.80216 -2.1815127e-09 -4.5996702e-09 9.9380093e-09 -1.1882877e-08 -515.80216 0 Loop time of 1.02552 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.801084891 -515.802160992 -515.802160992 Force two-norm initial, final = 0.652858 1.28738e-11 Force max component initial, final = 0.446598 9.38563e-12 Final line search alpha, max atom move = 1 9.38563e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89051 | 0.89051 | 0.89051 | 0.0 | 86.83 Neigh | 0.02189 | 0.02189 | 0.02189 | 0.0 | 2.13 Comm | 0.028866 | 0.028866 | 0.028866 | 0.0 | 2.81 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.09 Other | | 0.08319 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011193 -515.83441 -515.83441 -100.76835 475.2555 -423.7315 -353.82905 -515.83441 0 1011200 -515.83484 -515.83484 9.016118 13.592066 65.793815 -52.337527 -515.83484 0 1011300 -515.83502 -515.83502 1.3159999 2.4491641 0.86513728 0.63369844 -515.83502 0 1011400 -515.83503 -515.83503 -0.94115699 -0.36676494 0.22529399 -2.682 -515.83503 0 1011500 -515.83503 -515.83503 0.084259017 -0.8059934 0.64328389 0.41548657 -515.83503 0 1011600 -515.83503 -515.83503 0.04673911 0.15485547 -0.02277934 0.0081412002 -515.83503 0 1011633 -515.83503 -515.83503 -0.059949051 -0.011579588 -0.068409521 -0.099858043 -515.83503 0 Loop time of 0.531166 on 1 procs for 440 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.834406464 -515.835026997 -515.835026997 Force two-norm initial, final = 0.583658 9.91918e-05 Force max component initial, final = 0.375286 7.88586e-05 Final line search alpha, max atom move = 1 7.88586e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43747 | 0.43747 | 0.43747 | 0.0 | 82.36 Neigh | 0.036092 | 0.036092 | 0.036092 | 0.0 | 6.79 Comm | 0.015701 | 0.015701 | 0.015701 | 0.0 | 2.96 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.09 Other | | 0.0413 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011633 -515.84474 -515.84474 -40.815404 435.83341 -441.14555 -117.13408 -515.84474 0 1011700 -515.84488 -515.84488 -3.555776 -3.6178538 -4.186374 -2.8631003 -515.84488 0 1011800 -515.84489 -515.84489 -0.41745114 -0.1471385 0.30432588 -1.4095408 -515.84489 0 1011900 -515.84489 -515.84489 -0.068933247 -0.23571419 -0.02640222 0.055316664 -515.84489 0 1012000 -515.84489 -515.84489 -0.83705219 -0.80093464 0.34213111 -2.0523531 -515.84489 0 1012071 -515.84489 -515.84489 0.011496987 0.013280275 0.013287481 0.0079232053 -515.84489 0 Loop time of 0.506331 on 1 procs for 438 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.844736305 -515.844885691 -515.844885691 Force two-norm initial, final = 0.499608 2.15472e-05 Force max component initial, final = 0.348316 1.04932e-05 Final line search alpha, max atom move = 1 1.04932e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43808 | 0.43808 | 0.43808 | 0.0 | 86.52 Neigh | 0.012432 | 0.012432 | 0.012432 | 0.0 | 2.46 Comm | 0.01411 | 0.01411 | 0.01411 | 0.0 | 2.79 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.09 Other | | 0.04119 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012071 -515.82388 -515.82388 42.445448 354.06111 -431.90875 205.18398 -515.82388 0 1012100 -515.82415 -515.82415 3.6190041 2.0547753 13.426231 -4.6239935 -515.82415 0 1012200 -515.82417 -515.82417 0.74994398 1.0306077 6.5343127 -5.3150884 -515.82417 0 1012300 -515.82418 -515.82418 -0.34716151 -0.58185992 0.12494363 -0.58456823 -515.82418 0 1012400 -515.82418 -515.82418 -0.16063958 -0.14371813 -0.21708369 -0.12111691 -515.82418 0 1012500 -515.82418 -515.82418 -0.067977487 -0.25300892 -0.06139881 0.11047527 -515.82418 0 1012600 -515.82418 -515.82418 -0.0005575685 -0.0017111673 -6.5561724e-05 0.00010402352 -515.82418 0 1012700 -515.82418 -515.82418 -1.8335776e-05 -3.8181049e-05 -4.1867176e-05 2.5040896e-05 -515.82418 0 1012777 -515.82418 -515.82418 6.8103091e-06 7.9130736e-06 8.1249314e-06 4.3929223e-06 -515.82418 0 Loop time of 0.829921 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.823875494 -515.824175798 -515.824175798 Force two-norm initial, final = 0.474818 9.6827e-09 Force max component initial, final = 0.34101 6.41666e-09 Final line search alpha, max atom move = 1 6.41666e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71885 | 0.71885 | 0.71885 | 0.0 | 86.62 Neigh | 0.019689 | 0.019689 | 0.019689 | 0.0 | 2.37 Comm | 0.023083 | 0.023083 | 0.023083 | 0.0 | 2.78 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.08 Other | | 0.06747 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012777 -515.76886 -515.76886 100.59603 119.16511 -402.97635 585.59932 -515.76886 0 1012800 -515.7702 -515.7702 4.74983 39.817593 -26.036026 0.46792283 -515.7702 0 1012900 -515.77038 -515.77038 -3.5403221 -6.102808 -8.9025713 4.3844131 -515.77038 0 1013000 -515.7704 -515.7704 -0.50666858 -0.74273426 -1.1644251 0.38715359 -515.7704 0 1013100 -515.7704 -515.7704 -0.0036090553 0.11288121 0.017829292 -0.14153767 -515.7704 0 1013200 -515.7704 -515.7704 0.0020312785 0.0022043196 0.00042457164 0.0034649442 -515.7704 0 1013300 -515.7704 -515.7704 2.0080519e-07 3.3289486e-06 2.3799646e-06 -5.1064976e-06 -515.7704 0 1013400 -515.7704 -515.7704 8.7305098e-09 -2.3736328e-09 -3.7690729e-09 3.2334235e-08 -515.7704 0 1013499 -515.7704 -515.7704 4.6261464e-09 6.3842181e-09 3.7241551e-09 3.7700661e-09 -515.7704 0 Loop time of 0.854113 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.768864422 -515.770397155 -515.770397155 Force two-norm initial, final = 0.593502 7.45999e-12 Force max component initial, final = 0.462378 5.04149e-12 Final line search alpha, max atom move = 1 5.04149e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70927 | 0.70927 | 0.70927 | 0.0 | 83.04 Neigh | 0.053723 | 0.053723 | 0.053723 | 0.0 | 6.29 Comm | 0.02488 | 0.02488 | 0.02488 | 0.0 | 2.91 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.08 Other | | 0.06538 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 102 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013499 -515.68437 -515.68437 232.33089 34.596542 -340.35304 1002.7492 -515.68437 0 1013500 -515.68456 -515.68456 -261.91933 -237.54971 -288.72515 -259.48313 -515.68456 0 1013600 -515.68824 -515.68824 0.88991556 -0.95328748 4.8481041 -1.22507 -515.68824 0 1013700 -515.68826 -515.68826 -0.43907961 0.88888065 -4.1556982 1.9495787 -515.68826 0 1013800 -515.68826 -515.68826 0.070905015 0.16802448 -0.034623833 0.079314395 -515.68826 0 1013900 -515.68826 -515.68826 -2.6137433e-06 0.000159733 -8.0785605e-05 -8.6788625e-05 -515.68826 0 1014000 -515.68826 -515.68826 4.2780743e-08 4.4082866e-08 4.1201317e-08 4.3058047e-08 -515.68826 0 1014028 -515.68826 -515.68826 -2.5112496e-09 1.9098353e-10 1.3851432e-08 -2.1576164e-08 -515.68826 0 Loop time of 0.619935 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.684367469 -515.688258949 -515.688258949 Force two-norm initial, final = 0.88045 2.12566e-11 Force max component initial, final = 0.791871 1.70354e-11 Final line search alpha, max atom move = 1 1.70354e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51767 | 0.51767 | 0.51767 | 0.0 | 83.50 Neigh | 0.035652 | 0.035652 | 0.035652 | 0.0 | 5.75 Comm | 0.01806 | 0.01806 | 0.01806 | 0.0 | 2.91 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.08 Other | | 0.04796 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014028 -515.57881 -515.57881 278.85958 -114.91112 -347.26652 1298.7564 -515.57881 0 1014100 -515.58513 -515.58513 -37.17357 -7.1397395 -42.093802 -62.287169 -515.58513 0 1014200 -515.58518 -515.58518 1.3188839 0.95128056 2.9058 0.099571214 -515.58518 0 1014300 -515.58518 -515.58518 -1.8267603 -0.55633149 -5.1145807 0.19063114 -515.58518 0 1014400 -515.58518 -515.58518 -0.32369218 -0.1463832 -0.78334012 -0.041353225 -515.58518 0 1014500 -515.58518 -515.58518 -0.0009774355 -0.0014943 -0.001582083 0.00014407652 -515.58518 0 1014600 -515.58518 -515.58518 -3.0239919e-06 -5.2373282e-06 -8.8194063e-06 4.9847587e-06 -515.58518 0 1014700 -515.58518 -515.58518 -6.6020407e-07 -5.454267e-07 -9.3053322e-07 -5.046523e-07 -515.58518 0 1014800 -515.58518 -515.58518 -3.232576e-10 2.2358315e-08 -3.141162e-08 8.0835319e-09 -515.58518 0 1014876 -515.58518 -515.58518 -4.7928364e-09 -4.3700391e-09 -1.6019475e-08 6.0110053e-09 -515.58518 0 Loop time of 0.992852 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.57881322 -515.585177287 -515.585177287 Force two-norm initial, final = 1.12384 1.43705e-11 Force max component initial, final = 1.02589 1.2659e-11 Final line search alpha, max atom move = 1 1.2659e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84225 | 0.84225 | 0.84225 | 0.0 | 84.83 Neigh | 0.042596 | 0.042596 | 0.042596 | 0.0 | 4.29 Comm | 0.028251 | 0.028251 | 0.028251 | 0.0 | 2.85 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.08 Other | | 0.07878 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4802 ave 4802 max 4802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014876 -515.46281 -515.46281 412.31501 -64.790038 -217.83813 1519.5732 -515.46281 0 1014900 -515.47089 -515.47089 -44.376453 44.85358 -12.127611 -165.85533 -515.47089 0 1015000 -515.47159 -515.47159 -3.4331069 5.7081595 -19.942347 3.9348667 -515.47159 0 1015100 -515.47164 -515.47164 0.77445874 -0.25112709 1.0042459 1.5702575 -515.47164 0 1015200 -515.47164 -515.47164 -0.93624613 -2.9572079 -0.2917934 0.44026289 -515.47164 0 1015300 -515.47164 -515.47164 -0.042534085 -0.058488106 -0.049289613 -0.019824536 -515.47164 0 1015400 -515.47164 -515.47164 0.0015694124 0.0022695588 0.0041293141 -0.0016906356 -515.47164 0 1015412 -515.47164 -515.47164 3.1818318e-06 -7.2135654e-05 1.3746048e-05 6.7935101e-05 -515.47164 0 Loop time of 0.668507 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.462812324 -515.471640483 -515.471640483 Force two-norm initial, final = 1.28529 2.02635e-07 Force max component initial, final = 1.20069 5.70309e-08 Final line search alpha, max atom move = 1 5.70309e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54464 | 0.54464 | 0.54464 | 0.0 | 81.47 Neigh | 0.052044 | 0.052044 | 0.052044 | 0.0 | 7.79 Comm | 0.019958 | 0.019958 | 0.019958 | 0.0 | 2.99 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.08 Other | | 0.05119 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015412 -515.34692 -515.34692 500.64517 -120.10029 -80.814559 1702.8504 -515.34692 0 1015500 -515.35704 -515.35704 0.39855768 27.859791 -16.491024 -10.173093 -515.35704 0 1015600 -515.35717 -515.35717 3.5285645 -1.1827174 7.3366124 4.4317987 -515.35717 0 1015700 -515.35718 -515.35718 -0.68367745 0.84729624 -0.55740296 -2.3409256 -515.35718 0 1015800 -515.35718 -515.35718 -1.4562358 -1.061577 -3.0308877 -0.27624277 -515.35718 0 1015900 -515.35718 -515.35718 -0.0093232903 0.019086231 -0.01225853 -0.034797572 -515.35718 0 1016000 -515.35718 -515.35718 0.012488076 0.031252791 0.013456536 -0.0072450988 -515.35718 0 1016100 -515.35718 -515.35718 -0.0013173148 -0.00088615385 -0.0020350991 -0.0010306914 -515.35718 0 1016200 -515.35718 -515.35718 2.0921124e-06 2.726101e-06 -4.6484043e-08 3.5967202e-06 -515.35718 0 1016233 -515.35718 -515.35718 1.1045905e-08 1.079608e-08 7.0149298e-09 1.5326705e-08 -515.35718 0 Loop time of 0.992837 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.34692371 -515.357176287 -515.357176287 Force two-norm initial, final = 1.42502 2.41646e-11 Force max component initial, final = 1.34608 1.21136e-11 Final line search alpha, max atom move = 1 1.21136e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83718 | 0.83718 | 0.83718 | 0.0 | 84.32 Neigh | 0.046443 | 0.046443 | 0.046443 | 0.0 | 4.68 Comm | 0.028554 | 0.028554 | 0.028554 | 0.0 | 2.88 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.08 Other | | 0.07968 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 87 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016233 -515.23838 -515.23838 472.10913 -171.19511 -62.653377 1650.1759 -515.23838 0 1016300 -515.24737 -515.24737 7.21983 -22.657102 46.506148 -2.1895562 -515.24737 0 1016400 -515.2476 -515.2476 -1.1432648 -0.92230671 -0.84985851 -1.6576292 -515.2476 0 1016500 -515.2476 -515.2476 0.091190605 -0.36320397 -1.8868055 2.5235813 -515.2476 0 1016600 -515.2476 -515.2476 -0.058392168 -0.06856427 -0.072506139 -0.034106094 -515.2476 0 1016700 -515.2476 -515.2476 4.1499494e-05 4.665887e-05 -1.2024438e-06 7.9042055e-05 -515.2476 0 1016800 -515.2476 -515.2476 5.8963116e-08 5.2119042e-08 1.9523526e-08 1.0524678e-07 -515.2476 0 1016851 -515.2476 -515.2476 2.711284e-08 1.2768087e-08 5.1359818e-08 1.7210614e-08 -515.2476 0 Loop time of 0.738954 on 1 procs for 618 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.238378828 -515.247600365 -515.247600365 Force two-norm initial, final = 1.38763 4.41277e-11 Force max component initial, final = 1.30509 4.06348e-11 Final line search alpha, max atom move = 1 4.06348e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61451 | 0.61451 | 0.61451 | 0.0 | 83.16 Neigh | 0.044646 | 0.044646 | 0.044646 | 0.0 | 6.04 Comm | 0.021627 | 0.021627 | 0.021627 | 0.0 | 2.93 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.08 Other | | 0.05743 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016851 -515.13892 -515.13892 468.30792 -86.711015 -90.477386 1582.1122 -515.13892 0 1016900 -515.14706 -515.14706 -65.9785 -56.275688 -76.875288 -64.784525 -515.14706 0 1017000 -515.14721 -515.14721 -3.4252904 -6.8664419 -2.3047926 -1.1046368 -515.14721 0 1017100 -515.14721 -515.14721 0.4592443 0.49259412 0.32484996 0.56028882 -515.14721 0 1017200 -515.14721 -515.14721 0.27408368 -0.05586117 0.67476875 0.20334346 -515.14721 0 1017300 -515.14721 -515.14721 0.022110345 0.041482688 0.012108316 0.012740032 -515.14721 0 1017400 -515.14721 -515.14721 0.0012326223 0.002747209 -8.2068748e-05 0.0010327267 -515.14721 0 1017500 -515.14721 -515.14721 1.3724161e-05 4.9487278e-05 -2.3058917e-05 1.4744123e-05 -515.14721 0 1017600 -515.14721 -515.14721 -2.8189659e-07 -4.0619564e-07 -5.7074762e-07 1.3125349e-07 -515.14721 0 1017700 -515.14721 -515.14721 3.9252144e-09 1.1344448e-09 -5.0466194e-09 1.5687818e-08 -515.14721 0 1017763 -515.14721 -515.14721 2.6680293e-09 1.539654e-08 1.469633e-08 -2.2088783e-08 -515.14721 0 Loop time of 1.07701 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.138922733 -515.147214979 -515.147214979 Force two-norm initial, final = 1.32753 2.49252e-11 Force max component initial, final = 1.25176 1.74748e-11 Final line search alpha, max atom move = 1 1.74748e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91603 | 0.91603 | 0.91603 | 0.0 | 85.05 Neigh | 0.042023 | 0.042023 | 0.042023 | 0.0 | 3.90 Comm | 0.030787 | 0.030787 | 0.030787 | 0.0 | 2.86 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.09 Other | | 0.08703 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25073 ave 25073 max 25073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25073 Ave neighs/atom = 216.147 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017763 -515.16393 -515.16393 -121.45881 -27.223051 56.209145 -393.36252 -515.16393 0 1017800 -515.1642 -515.1642 -24.835143 -13.358416 -49.337467 -11.809547 -515.1642 0 1017900 -515.16424 -515.16424 -4.2061277 -1.3432788 -6.5060406 -4.7690638 -515.16424 0 1018000 -515.16424 -515.16424 -0.012863249 0.017556866 -0.094231444 0.038084831 -515.16424 0 1018100 -515.16424 -515.16424 -0.02807823 0.027116113 -0.060488741 -0.050862061 -515.16424 0 1018200 -515.16424 -515.16424 -0.029571946 -0.019595799 -0.043248198 -0.025871842 -515.16424 0 1018300 -515.16424 -515.16424 0.00023338029 -0.00011472103 0.00054493638 0.00026992551 -515.16424 0 1018366 -515.16424 -515.16424 -1.3510998e-07 3.1284041e-06 -3.4675494e-06 -6.6184632e-08 -515.16424 0 Loop time of 0.727845 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.163933799 -515.16423589 -515.16423589 Force two-norm initial, final = 0.322697 4.49912e-09 Force max component initial, final = 0.311347 2.74424e-09 Final line search alpha, max atom move = 1 2.74424e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62534 | 0.62534 | 0.62534 | 0.0 | 85.92 Neigh | 0.020107 | 0.020107 | 0.020107 | 0.0 | 2.76 Comm | 0.020805 | 0.020805 | 0.020805 | 0.0 | 2.86 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.08 Other | | 0.06087 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018366 -515.0691 -515.0691 408.34081 -154.60895 -81.934682 1461.5661 -515.0691 0 1018400 -515.07574 -515.07574 19.357458 19.167836 19.34355 19.560987 -515.07574 0 1018500 -515.07615 -515.07615 -6.4832801 7.8945172 -3.0760187 -24.268339 -515.07615 0 1018600 -515.07615 -515.07615 0.91139538 1.2029272 0.98567576 0.54558316 -515.07615 0 1018700 -515.07615 -515.07615 0.33186555 0.51796527 -0.1720994 0.64973077 -515.07615 0 1018800 -515.07615 -515.07615 -0.081417554 -0.012133714 -0.16367241 -0.068446538 -515.07615 0 1018872 -515.07615 -515.07615 -0.052261442 -0.12380785 -0.0076062622 -0.025370215 -515.07615 0 Loop time of 0.619606 on 1 procs for 506 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.069101632 -515.076151032 -515.076151032 Force two-norm initial, final = 1.22857 0.000102226 Force max component initial, final = 1.15673 9.80293e-05 Final line search alpha, max atom move = 1 9.80293e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50414 | 0.50414 | 0.50414 | 0.0 | 81.37 Neigh | 0.047738 | 0.047738 | 0.047738 | 0.0 | 7.70 Comm | 0.018979 | 0.018979 | 0.018979 | 0.0 | 3.06 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.08 Other | | 0.04816 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 91 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018872 -514.99473 -514.99473 319.59243 -305.39546 -79.989008 1344.1618 -514.99473 0 1018900 -514.99965 -514.99965 30.756158 -197.58386 83.860044 205.99229 -514.99965 0 1019000 -515.00006 -515.00006 0.83269954 1.3492788 2.1635193 -1.0146994 -515.00006 0 1019100 -515.00006 -515.00006 -0.2122178 -2.481788 -0.20038632 2.0455209 -515.00006 0 1019200 -515.00006 -515.00006 -0.04011634 -0.39118768 0.64096218 -0.37012352 -515.00006 0 1019300 -515.00006 -515.00006 0.11526093 0.26438055 -0.20792976 0.28933201 -515.00006 0 1019400 -515.00006 -515.00006 0.088940054 0.15030006 -0.026828614 0.14334872 -515.00006 0 1019500 -515.00006 -515.00006 0.006454643 -0.002754624 0.030937891 -0.0088193385 -515.00006 0 1019600 -515.00006 -515.00006 0.010091064 0.0079479811 0.011056458 0.011268753 -515.00006 0 1019700 -515.00006 -515.00006 -1.2751921e-06 2.1486741e-07 -1.0511295e-06 -2.9893143e-06 -515.00006 0 1019800 -515.00006 -515.00006 -1.6055693e-08 -2.79322e-08 6.0324602e-09 -2.626734e-08 -515.00006 0 1019898 -515.00006 -515.00006 -1.3136441e-09 2.8271763e-09 -8.6068725e-09 1.838764e-09 -515.00006 0 Loop time of 1.17458 on 1 procs for 1026 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.994729489 -515.000061776 -515.000061776 Force two-norm initial, final = 1.14513 8.15379e-12 Force max component initial, final = 1.06418 6.81576e-12 Final line search alpha, max atom move = 1 6.81576e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 85.78 Neigh | 0.036077 | 0.036077 | 0.036077 | 0.0 | 3.07 Comm | 0.033734 | 0.033734 | 0.033734 | 0.0 | 2.87 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.09 Other | | 0.09594 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019898 -514.93194 -514.93194 259.23068 -286.16967 -60.699514 1124.5612 -514.93194 0 1019900 -514.93221 -514.93221 98.353314 225.18431 196.74201 -126.86638 -514.93221 0 1020000 -514.93569 -514.93569 -1.2800242 -4.0332386 -4.2382427 4.4314087 -514.93569 0 1020100 -514.93569 -514.93569 2.0170927 1.4286302 2.767095 1.8555529 -514.93569 0 1020200 -514.93569 -514.93569 -0.39973648 -0.16816426 0.19839288 -1.2294381 -514.93569 0 1020300 -514.93569 -514.93569 0.29375611 0.74664133 0.56023161 -0.4256046 -514.93569 0 1020400 -514.93569 -514.93569 0.21780859 0.086725023 0.11507596 0.45162479 -514.93569 0 1020500 -514.93569 -514.93569 -0.0031432698 -0.02057516 -0.036884877 0.048030228 -514.93569 0 1020600 -514.93569 -514.93569 0.0019924808 0.0083480902 -0.00086677587 -0.0015038719 -514.93569 0 1020664 -514.93569 -514.93569 0.00019029107 -8.5968852e-05 -2.7363023e-05 0.00068420509 -514.93569 0 Loop time of 0.920233 on 1 procs for 766 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.931942086 -514.935693085 -514.935693085 Force two-norm initial, final = 0.965173 7.54128e-07 Force max component initial, final = 0.890551 5.41775e-07 Final line search alpha, max atom move = 1 5.41775e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78137 | 0.78137 | 0.78137 | 0.0 | 84.91 Neigh | 0.034939 | 0.034939 | 0.034939 | 0.0 | 3.80 Comm | 0.026291 | 0.026291 | 0.026291 | 0.0 | 2.86 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.08 Other | | 0.07668 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020664 -514.88081 -514.88081 186.02624 -243.11045 -83.033138 884.2223 -514.88081 0 1020700 -514.88315 -514.88315 -43.26675 -38.641607 -11.076948 -80.081696 -514.88315 0 1020800 -514.88323 -514.88323 1.3966936 -0.12384234 4.1671012 0.1468218 -514.88323 0 1020900 -514.88323 -514.88323 1.0674509 3.039942 -2.2443143 2.406725 -514.88323 0 1021000 -514.88323 -514.88323 1.1128102 2.0517158 -1.6536095 2.9403243 -514.88323 0 1021100 -514.88323 -514.88323 -0.020005994 0.0043730528 -0.11056058 0.046169542 -514.88323 0 1021200 -514.88323 -514.88323 0.16100454 0.14534316 0.24068826 0.096982197 -514.88323 0 1021300 -514.88323 -514.88323 -0.0027986238 0.0027271044 7.5906194e-05 -0.011198882 -514.88323 0 1021400 -514.88323 -514.88323 2.6826326e-06 6.8506161e-05 -4.5667069e-05 -1.4791195e-05 -514.88323 0 1021500 -514.88323 -514.88323 -4.0705905e-08 -5.760423e-08 -5.4627814e-08 -9.8856696e-09 -514.88323 0 1021600 -514.88323 -514.88323 -5.5198591e-09 -6.0125539e-09 -4.9921286e-09 -5.5548949e-09 -514.88323 0 1021695 -514.88323 -514.88323 2.4031493e-09 1.1224721e-08 -1.3897642e-09 -2.6255094e-09 -514.88323 0 Loop time of 1.23583 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.880809598 -514.8832349 -514.8832349 Force two-norm initial, final = 0.766615 1.01138e-11 Force max component initial, final = 0.700364 8.89286e-12 Final line search alpha, max atom move = 1 8.89286e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0512 | 1.0512 | 1.0512 | 0.0 | 85.06 Neigh | 0.047088 | 0.047088 | 0.047088 | 0.0 | 3.81 Comm | 0.035352 | 0.035352 | 0.035352 | 0.0 | 2.86 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.08 Other | | 0.101 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021695 -514.8413 -514.8413 130.66636 -186.35271 -85.815363 664.16714 -514.8413 0 1021700 -514.84235 -514.84235 -84.179437 -16.504683 -54.603817 -181.42981 -514.84235 0 1021800 -514.84271 -514.84271 -8.2745536 -1.8635252 -10.526491 -12.433645 -514.84271 0 1021900 -514.84271 -514.84271 -0.67290907 -0.99373784 -0.73940569 -0.28558368 -514.84271 0 1022000 -514.84271 -514.84271 -0.18191246 -0.27476876 -0.31163865 0.040670037 -514.84271 0 1022100 -514.84271 -514.84271 0.0012310562 0.029325218 -0.034657878 0.0090258284 -514.84271 0 1022171 -514.84271 -514.84271 0.00033072799 0.00054056215 0.00052633454 -7.4712712e-05 -514.84271 0 Loop time of 0.557349 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.841303421 -514.842712408 -514.842712408 Force two-norm initial, final = 0.579405 9.27805e-07 Force max component initial, final = 0.526144 4.28301e-07 Final line search alpha, max atom move = 1 4.28301e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46915 | 0.46915 | 0.46915 | 0.0 | 84.18 Neigh | 0.026492 | 0.026492 | 0.026492 | 0.0 | 4.75 Comm | 0.0163 | 0.0163 | 0.0163 | 0.0 | 2.92 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.09 Other | | 0.04481 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022171 -514.81401 -514.81401 94.698622 -110.96809 -68.275355 463.33931 -514.81401 0 1022200 -514.81465 -514.81465 57.54379 41.819876 76.080769 54.730724 -514.81465 0 1022300 -514.8147 -514.8147 0.94143304 -0.86173301 2.4538879 1.2321442 -514.8147 0 1022400 -514.8147 -514.8147 0.51959204 0.99979819 -0.58992074 1.1488987 -514.8147 0 1022500 -514.8147 -514.8147 0.02454149 -0.10375385 0.010671276 0.16670705 -514.8147 0 1022600 -514.8147 -514.8147 -0.016643793 -0.049532195 -0.025744003 0.02534482 -514.8147 0 1022700 -514.8147 -514.8147 5.1152983e-05 0.00019455668 -0.00018887918 0.00014778146 -514.8147 0 1022800 -514.8147 -514.8147 7.6857347e-07 1.1189733e-06 9.8751013e-07 1.9923696e-07 -514.8147 0 1022868 -514.8147 -514.8147 -2.3839788e-07 -1.6597491e-07 -2.6383338e-07 -2.8538536e-07 -514.8147 0 Loop time of 0.834 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.814013806 -514.814697359 -514.814697359 Force two-norm initial, final = 0.40126 3.35341e-10 Force max component initial, final = 0.367093 2.26094e-10 Final line search alpha, max atom move = 1 2.26094e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71462 | 0.71462 | 0.71462 | 0.0 | 85.69 Neigh | 0.024873 | 0.024873 | 0.024873 | 0.0 | 2.98 Comm | 0.023764 | 0.023764 | 0.023764 | 0.0 | 2.85 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.09 Other | | 0.06984 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022868 -514.79923 -514.79923 51.34785 -40.054366 -56.735021 250.83294 -514.79923 0 1022900 -514.79943 -514.79943 -6.3143773 0.3676524 -20.79273 1.4819463 -514.79943 0 1023000 -514.79943 -514.79943 -0.36221686 -1.7474448 1.4339859 -0.77319172 -514.79943 0 1023100 -514.79943 -514.79943 -0.57284383 -0.96525925 -0.30375186 -0.44952038 -514.79943 0 1023200 -514.79943 -514.79943 -0.17287326 -0.18901148 -0.2328182 -0.096790112 -514.79943 0 1023300 -514.79943 -514.79943 -7.3670026e-05 -0.00061687091 -0.00043508369 0.00083094452 -514.79943 0 1023358 -514.79943 -514.79943 -7.1012268e-07 -2.8786871e-06 8.7085344e-07 -1.2253437e-07 -514.79943 0 Loop time of 0.562453 on 1 procs for 490 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.799225657 -514.799434645 -514.799434645 Force two-norm initial, final = 0.217436 3.44758e-08 Force max component initial, final = 0.198745 7.95047e-09 Final line search alpha, max atom move = 1 7.95047e-09 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48941 | 0.48941 | 0.48941 | 0.0 | 87.01 Neigh | 0.010062 | 0.010062 | 0.010062 | 0.0 | 1.79 Comm | 0.01576 | 0.01576 | 0.01576 | 0.0 | 2.80 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.09 Other | | 0.04658 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023358 -514.797 -514.797 7.2526924 29.907359 -46.212656 38.063374 -514.797 0 1023400 -514.79702 -514.79702 0.47065341 -0.045110521 0.60806281 0.84900794 -514.79702 0 1023500 -514.79702 -514.79702 -0.45895044 -0.75675467 0.043487819 -0.66358446 -514.79702 0 1023600 -514.79702 -514.79702 0.0012943127 -0.0010492147 0.002199674 0.0027324789 -514.79702 0 1023700 -514.79702 -514.79702 0.00050839138 0.00010025351 0.0016310621 -0.00020614151 -514.79702 0 1023800 -514.79702 -514.79702 -1.6578243e-10 1.8861538e-07 -3.4905615e-08 -1.5420711e-07 -514.79702 0 1023900 -514.79702 -514.79702 -1.3032419e-08 -1.1991e-07 9.8574187e-08 -1.7761446e-08 -514.79702 0 1023972 -514.79702 -514.79702 -1.7792139e-09 -1.7747551e-09 -1.2869026e-09 -2.2759839e-09 -514.79702 0 Loop time of 0.705679 on 1 procs for 614 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.797004207 -514.797019432 -514.797019432 Force two-norm initial, final = 0.0562038 3.45293e-12 Force max component initial, final = 0.0366179 1.80343e-12 Final line search alpha, max atom move = 1 1.80343e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62013 | 0.62013 | 0.62013 | 0.0 | 87.88 Neigh | 0.0040851 | 0.0040851 | 0.0040851 | 0.0 | 0.58 Comm | 0.020117 | 0.020117 | 0.020117 | 0.0 | 2.85 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.09 Other | | 0.0606 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023972 -514.80735 -514.80735 -35.832248 99.373917 -35.919666 -170.95099 -514.80735 0 1024000 -514.80745 -514.80745 -5.4458864 -14.036566 -4.9663777 2.6652845 -514.80745 0 1024100 -514.80746 -514.80746 -0.13866165 4.1149229 -2.2797131 -2.2511947 -514.80746 0 1024200 -514.80746 -514.80746 0.023277083 -0.028122599 -0.014797453 0.1127513 -514.80746 0 1024300 -514.80746 -514.80746 0.0011097488 -0.00023387571 0.00020752521 0.003355597 -514.80746 0 1024400 -514.80746 -514.80746 -3.3212331e-08 -4.4032774e-07 -1.134748e-07 4.5416555e-07 -514.80746 0 1024457 -514.80746 -514.80746 -4.268271e-08 -8.8426955e-09 -7.1508684e-08 -4.769675e-08 -514.80746 0 Loop time of 0.567628 on 1 procs for 485 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.807352014 -514.807455927 -514.807455927 Force two-norm initial, final = 0.166179 6.85692e-11 Force max component initial, final = 0.135459 5.66619e-11 Final line search alpha, max atom move = 1 5.66619e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48996 | 0.48996 | 0.48996 | 0.0 | 86.32 Neigh | 0.013139 | 0.013139 | 0.013139 | 0.0 | 2.31 Comm | 0.01659 | 0.01659 | 0.01659 | 0.0 | 2.92 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.09 Other | | 0.04732 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024457 -514.8302 -514.8302 -76.212118 168.92841 -25.097481 -372.46728 -514.8302 0 1024500 -514.83066 -514.83066 -2.3535336 -1.3855022 -2.2233555 -3.4517431 -514.83066 0 1024600 -514.83066 -514.83066 -0.92403707 -1.2717908 -0.24954568 -1.2507747 -514.83066 0 1024700 -514.83066 -514.83066 1.3219271 0.53782526 2.0400498 1.3879062 -514.83066 0 1024800 -514.83066 -514.83066 -1.2345224 -2.1071276 -1.0375528 -0.55888672 -514.83066 0 1024900 -514.83066 -514.83066 -0.02201285 -0.017789364 0.045537516 -0.093786704 -514.83066 0 1025000 -514.83066 -514.83066 -0.0028774245 0.0026401812 -0.0033094305 -0.007963024 -514.83066 0 1025100 -514.83066 -514.83066 -0.00017803517 -0.00017551674 0.00010158851 -0.00046017728 -514.83066 0 1025200 -514.83066 -514.83066 3.0287374e-07 7.5708717e-08 4.9465483e-07 3.3825766e-07 -514.83066 0 1025234 -514.83066 -514.83066 6.5911426e-09 1.6853878e-08 1.8206278e-08 -1.5286728e-08 -514.83066 0 Loop time of 0.868952 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.830198892 -514.830663989 -514.830663989 Force two-norm initial, final = 0.339815 4.63382e-11 Force max component initial, final = 0.295127 1.44253e-11 Final line search alpha, max atom move = 1 1.44253e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7559 | 0.7559 | 0.7559 | 0.0 | 86.99 Neigh | 0.015936 | 0.015936 | 0.015936 | 0.0 | 1.83 Comm | 0.024306 | 0.024306 | 0.024306 | 0.0 | 2.80 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.08 Other | | 0.07192 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025234 -514.86537 -514.86537 -112.1577 239.06888 -12.95101 -562.59095 -514.86537 0 1025300 -514.86643 -514.86643 -5.1287139 4.2359713 -25.061054 5.4389408 -514.86643 0 1025400 -514.86645 -514.86645 0.14094032 0.37614771 0.17133753 -0.12466429 -514.86645 0 1025500 -514.86645 -514.86645 -0.046669227 -0.039159261 -0.0066119508 -0.094236468 -514.86645 0 1025584 -514.86645 -514.86645 -0.027104982 -0.052734758 0.002909697 -0.031489886 -514.86645 0 Loop time of 0.431258 on 1 procs for 350 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.865368396 -514.866445114 -514.866445114 Force two-norm initial, final = 0.507685 5.33745e-05 Force max component initial, final = 0.445743 4.17737e-05 Final line search alpha, max atom move = 1 4.17737e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36225 | 0.36225 | 0.36225 | 0.0 | 84.00 Neigh | 0.020756 | 0.020756 | 0.020756 | 0.0 | 4.81 Comm | 0.012466 | 0.012466 | 0.012466 | 0.0 | 2.89 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.08 Other | | 0.03537 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025584 -514.91239 -514.91239 -132.08437 324.50301 2.1429021 -722.89902 -514.91239 0 1025600 -514.91404 -514.91404 80.496445 -64.61308 6.0517962 300.05062 -514.91404 0 1025700 -514.91425 -514.91425 4.4321173 0.72017106 6.7911929 5.7849881 -514.91425 0 1025800 -514.91425 -514.91425 -0.74998554 0.0077565535 0.1388971 -2.3966103 -514.91425 0 1025900 -514.91425 -514.91425 0.032001787 0.0037006531 0.02887825 0.063426459 -514.91425 0 1026000 -514.91425 -514.91425 -0.0019426529 -0.002732629 -0.0010497571 -0.0020455725 -514.91425 0 1026100 -514.91425 -514.91425 -1.1826656e-06 4.4422523e-08 8.6293923e-07 -4.4553586e-06 -514.91425 0 1026200 -514.91425 -514.91425 1.8590552e-08 1.5212223e-08 1.211557e-08 2.8443861e-08 -514.91425 0 1026269 -514.91425 -514.91425 -1.967512e-09 -7.6064443e-09 -1.6067897e-09 3.3106979e-09 -514.91425 0 Loop time of 0.780432 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.912385431 -514.914250299 -514.914250299 Force two-norm initial, final = 0.658796 1.04869e-11 Force max component initial, final = 0.572696 6.02446e-12 Final line search alpha, max atom move = 1 6.02446e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66602 | 0.66602 | 0.66602 | 0.0 | 85.34 Neigh | 0.029534 | 0.029534 | 0.029534 | 0.0 | 3.78 Comm | 0.022124 | 0.022124 | 0.022124 | 0.0 | 2.83 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.09 Other | | 0.0619 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026269 -514.97124 -514.97124 -202.21105 306.52899 16.242103 -929.40423 -514.97124 0 1026300 -514.97411 -514.97411 -64.933639 -109.84207 -24.536623 -60.422224 -514.97411 0 1026400 -514.97427 -514.97427 2.6349195 -0.06328379 1.0637928 6.9042495 -514.97427 0 1026500 -514.97427 -514.97427 -0.32493291 -0.011008492 -0.037750585 -0.92603966 -514.97427 0 1026600 -514.97427 -514.97427 -0.061873987 0.028583853 -0.18233084 -0.031874973 -514.97427 0 1026622 -514.97427 -514.97427 -0.00030512644 0.0018695105 0.010801132 -0.013586022 -514.97427 0 Loop time of 0.410968 on 1 procs for 353 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.971235094 -514.974270985 -514.974270985 Force two-norm initial, final = 0.814338 1.62467e-05 Force max component initial, final = 0.736202 1.07628e-05 Final line search alpha, max atom move = 1 1.07628e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35034 | 0.35034 | 0.35034 | 0.0 | 85.25 Neigh | 0.01531 | 0.01531 | 0.01531 | 0.0 | 3.73 Comm | 0.011628 | 0.011628 | 0.011628 | 0.0 | 2.83 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.09 Other | | 0.03325 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026622 -515.04324 -515.04324 -327.10117 217.30581 25.179295 -1223.7886 -515.04324 0 1026700 -515.04812 -515.04812 -14.48999 4.4488791 -27.368182 -20.550666 -515.04812 0 1026800 -515.04826 -515.04826 -10.797707 -23.417951 2.5054555 -11.480626 -515.04826 0 1026900 -515.04827 -515.04827 0.33766447 -1.4108401 5.443169 -3.0193355 -515.04827 0 1027000 -515.04827 -515.04827 -0.09621904 -0.061731128 -0.20429886 -0.02262713 -515.04827 0 1027100 -515.04827 -515.04827 0.0069714632 0.0074066079 0.0086762735 0.0048315081 -515.04827 0 1027200 -515.04827 -515.04827 -9.2545772e-05 0.00032258479 -0.00034325293 -0.00025696917 -515.04827 0 1027253 -515.04827 -515.04827 8.425949e-05 0.00025276696 2.7485074e-05 -2.7473567e-05 -515.04827 0 Loop time of 0.780958 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.043236864 -515.04826816 -515.04826816 Force two-norm initial, final = 1.029 2.14994e-07 Force max component initial, final = 0.96921 2.00102e-07 Final line search alpha, max atom move = 1 2.00102e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.646 | 0.646 | 0.646 | 0.0 | 82.72 Neigh | 0.048753 | 0.048753 | 0.048753 | 0.0 | 6.24 Comm | 0.023087 | 0.023087 | 0.023087 | 0.0 | 2.96 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.08 Other | | 0.06232 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027253 -515.13214 -515.13214 -454.57171 86.150118 52.787291 -1502.6525 -515.13214 0 1027300 -515.13899 -515.13899 28.725988 17.76976 73.796569 -5.3883645 -515.13899 0 1027400 -515.1394 -515.1394 8.6431916 1.2289637 27.741314 -3.0407023 -515.1394 0 1027500 -515.13941 -515.13941 -0.33250965 0.5769114 1.6233662 -3.1978065 -515.13941 0 1027600 -515.13941 -515.13941 0.0039285029 0.056655151 -0.011417401 -0.033452241 -515.13941 0 1027700 -515.13941 -515.13941 -0.0031800888 0.0032584961 -0.0053510597 -0.0074477029 -515.13941 0 1027767 -515.13941 -515.13941 0.0017002505 0.0019982833 0.0013550082 0.0017474599 -515.13941 0 Loop time of 0.66944 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.132142165 -515.139411525 -515.139411525 Force two-norm initial, final = 1.24184 2.36677e-06 Force max component initial, final = 1.18968 1.58128e-06 Final line search alpha, max atom move = 1 1.58128e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5285 | 0.5285 | 0.5285 | 0.0 | 78.95 Neigh | 0.070063 | 0.070063 | 0.070063 | 0.0 | 10.47 Comm | 0.020504 | 0.020504 | 0.020504 | 0.0 | 3.06 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.08 Other | | 0.04977 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027767 -515.2412 -515.2412 -567.32426 -43.620859 -6.5014976 -1651.8504 -515.2412 0 1027800 -515.24934 -515.24934 -36.902742 -17.769458 -118.00157 25.062799 -515.24934 0 1027900 -515.24996 -515.24996 1.7263155 1.9234933 -5.8650723 9.1205255 -515.24996 0 1028000 -515.24996 -515.24996 0.81042779 -0.92513609 -0.36083492 3.7172544 -515.24996 0 1028100 -515.24996 -515.24996 -0.42340442 0.94374134 -0.30271228 -1.9112423 -515.24996 0 1028200 -515.24997 -515.24997 -0.48497839 -0.98162623 -0.43700322 -0.036305712 -515.24997 0 1028300 -515.24997 -515.24997 0.42003199 0.49092459 0.36520154 0.40396984 -515.24997 0 1028400 -515.24997 -515.24997 0.14562998 0.059066422 -0.10142112 0.47924463 -515.24997 0 1028500 -515.24997 -515.24997 -0.0020992362 -0.0055772929 -0.0025864586 0.0018660428 -515.24997 0 1028556 -515.24997 -515.24997 -0.047986755 -0.023870705 -0.082520502 -0.037569056 -515.24997 0 Loop time of 0.947896 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.241196364 -515.2499652 -515.2499652 Force two-norm initial, final = 1.36451 7.44053e-05 Force max component initial, final = 1.30722 6.52693e-05 Final line search alpha, max atom move = 1 6.52693e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79088 | 0.79088 | 0.79088 | 0.0 | 83.44 Neigh | 0.05569 | 0.05569 | 0.05569 | 0.0 | 5.88 Comm | 0.027179 | 0.027179 | 0.027179 | 0.0 | 2.87 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.09 Other | | 0.07317 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028556 -515.36761 -515.36761 -510.36935 71.649377 34.546275 -1637.3037 -515.36761 0 1028600 -515.3762 -515.3762 -128.12526 -252.92831 -166.87289 35.425428 -515.3762 0 1028700 -515.37672 -515.37672 0.38419175 -4.2315659 2.877931 2.5062102 -515.37672 0 1028800 -515.37672 -515.37672 5.4706837 4.9205531 3.8079544 7.6835436 -515.37672 0 1028900 -515.37672 -515.37672 1.7657867 2.3445229 2.4584559 0.49438109 -515.37672 0 1029000 -515.37672 -515.37672 0.059734506 -0.033743098 -0.17334988 0.3862965 -515.37672 0 1029100 -515.37672 -515.37672 0.062378464 0.057000405 0.099524431 0.030610558 -515.37672 0 1029200 -515.37672 -515.37672 0.0004940987 -0.0018160507 0.00027634328 0.0030220035 -515.37672 0 1029300 -515.37672 -515.37672 8.986073e-06 9.4944275e-06 9.7392118e-06 7.7245796e-06 -515.37672 0 1029400 -515.37672 -515.37672 -2.4920578e-10 -5.3754006e-09 1.7336365e-08 -1.2708582e-08 -515.37672 0 1029425 -515.37672 -515.37672 -6.1952763e-09 -1.9562246e-08 -1.6260617e-08 1.7237033e-08 -515.37672 0 Loop time of 1.06732 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.367613541 -515.376724548 -515.376724548 Force two-norm initial, final = 1.3588 2.88309e-11 Force max component initial, final = 1.29505 1.54645e-11 Final line search alpha, max atom move = 1 1.54645e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89213 | 0.89213 | 0.89213 | 0.0 | 83.59 Neigh | 0.059272 | 0.059272 | 0.059272 | 0.0 | 5.55 Comm | 0.030859 | 0.030859 | 0.030859 | 0.0 | 2.89 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.09 Other | | 0.08388 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 113 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029425 -515.50325 -515.50325 -407.98955 213.14003 105.89772 -1543.0064 -515.50325 0 1029500 -515.51177 -515.51177 2.0374566 -21.572238 11.478242 16.206365 -515.51177 0 1029600 -515.51185 -515.51185 1.295528 1.4402039 2.0400734 0.40630671 -515.51185 0 1029700 -515.51185 -515.51185 0.050919761 -0.1477446 0.24715851 0.053345364 -515.51185 0 1029800 -515.51185 -515.51185 0.0092646645 0.0067028797 0.014451493 0.0066396209 -515.51185 0 1029900 -515.51185 -515.51185 -2.3882194e-07 7.6949929e-06 -7.3982013e-06 -1.0132574e-06 -515.51185 0 1030000 -515.51185 -515.51185 -4.6440607e-10 6.0314563e-09 5.7732734e-08 -6.5157408e-08 -515.51185 0 1030048 -515.51185 -515.51185 7.0287503e-10 1.3952595e-09 5.6798999e-10 1.4537557e-10 -515.51185 0 Loop time of 0.745479 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.503251639 -515.511852519 -515.511852519 Force two-norm initial, final = 1.2982 3.56529e-12 Force max component initial, final = 1.21991 1.10252e-12 Final line search alpha, max atom move = 1 1.10252e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63607 | 0.63607 | 0.63607 | 0.0 | 85.32 Neigh | 0.028565 | 0.028565 | 0.028565 | 0.0 | 3.83 Comm | 0.020818 | 0.020818 | 0.020818 | 0.0 | 2.79 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.08 Other | | 0.05926 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030048 -515.63866 -515.63866 -291.076 309.58818 187.66631 -1370.4825 -515.63866 0 1030100 -515.64553 -515.64553 -18.909447 118.78608 1.9973464 -177.51176 -515.64553 0 1030200 -515.64587 -515.64587 4.5605638 4.4196043 4.8416612 4.420426 -515.64587 0 1030300 -515.64588 -515.64588 1.0502182 0.66966161 1.6414271 0.83956572 -515.64588 0 1030400 -515.64588 -515.64588 -0.032048377 0.72326583 -0.38195538 -0.43745558 -515.64588 0 1030500 -515.64588 -515.64588 0.65657238 0.56969142 0.70327757 0.69674815 -515.64588 0 1030600 -515.64588 -515.64588 0.11054655 0.1358742 0.12608694 0.069678507 -515.64588 0 1030700 -515.64588 -515.64588 0.012730789 -0.0018626751 -0.0089417568 0.0489968 -515.64588 0 1030800 -515.64588 -515.64588 -0.00019398185 0.00032899064 -0.0006759685 -0.00023496769 -515.64588 0 1030900 -515.64588 -515.64588 -8.4381436e-07 -7.987315e-07 -1.756789e-07 -1.5570327e-06 -515.64588 0 1031000 -515.64588 -515.64588 2.4400546e-10 -2.7247551e-10 -1.8864487e-09 2.8909406e-09 -515.64588 0 1031020 -515.64588 -515.64588 -1.376561e-10 -1.0007924e-09 -1.5734647e-09 2.1612888e-09 -515.64588 0 Loop time of 1.17211 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.638664571 -515.645883457 -515.645883457 Force two-norm initial, final = 1.18133 2.7908e-12 Force max component initial, final = 1.08311 1.70849e-12 Final line search alpha, max atom move = 1 1.70849e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99423 | 0.99423 | 0.99423 | 0.0 | 84.82 Neigh | 0.05076 | 0.05076 | 0.05076 | 0.0 | 4.33 Comm | 0.032989 | 0.032989 | 0.032989 | 0.0 | 2.81 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.08 Other | | 0.09293 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 91 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031020 -515.76296 -515.76296 -219.68774 254.03475 269.00542 -1182.1034 -515.76296 0 1031100 -515.76826 -515.76826 -53.567836 -40.761595 -157.18431 37.2424 -515.76826 0 1031200 -515.76834 -515.76834 -1.6545408 -2.0322927 -3.1931437 0.26181392 -515.76834 0 1031300 -515.76834 -515.76834 -2.2366796 -1.049553 -1.2115909 -4.448895 -515.76834 0 1031400 -515.76834 -515.76834 -0.20647501 1.0408936 -1.3135942 -0.34672442 -515.76834 0 1031500 -515.76834 -515.76834 -0.0077801634 -0.011720903 -0.011620111 5.2433011e-07 -515.76834 0 1031600 -515.76834 -515.76834 -0.00076877746 -0.00094952907 -0.00089187082 -0.00046493248 -515.76834 0 1031700 -515.76834 -515.76834 -1.2107229e-06 -2.6500958e-06 -3.1569652e-06 2.1748924e-06 -515.76834 0 1031800 -515.76834 -515.76834 -1.0859875e-07 -1.4146746e-07 -1.3522944e-07 -4.9099358e-08 -515.76834 0 1031884 -515.76834 -515.76834 1.0329222e-08 2.4909917e-08 -3.0216541e-09 9.0994042e-09 -515.76834 0 Loop time of 1.08684 on 1 procs for 864 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.76295601 -515.76834422 -515.76834422 Force two-norm initial, final = 1.03175 2.14621e-11 Force max component initial, final = 0.933979 1.96743e-11 Final line search alpha, max atom move = 1 1.96743e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92025 | 0.92025 | 0.92025 | 0.0 | 84.67 Neigh | 0.047245 | 0.047245 | 0.047245 | 0.0 | 4.35 Comm | 0.03091 | 0.03091 | 0.03091 | 0.0 | 2.84 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.08 Other | | 0.08742 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 89 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031884 -515.86444 -515.86444 -189.01049 28.945832 338.52038 -934.49767 -515.86444 0 1031900 -515.86738 -515.86738 275.40689 106.71498 463.70095 255.80474 -515.86738 0 1032000 -515.86775 -515.86775 -4.2540788 9.2061252 1.5390626 -23.507424 -515.86775 0 1032100 -515.86776 -515.86776 6.6994383 10.13671 -0.051389483 10.012995 -515.86776 0 1032200 -515.86777 -515.86777 -1.4919679 -4.6489738 -3.5172245 3.6902947 -515.86777 0 1032300 -515.86777 -515.86777 -0.10723814 0.52704775 0.11016604 -0.9589282 -515.86777 0 1032400 -515.86777 -515.86777 -0.019126327 0.00069755966 -0.038482285 -0.019594254 -515.86777 0 1032500 -515.86777 -515.86777 -0.00038423682 -0.0011176308 -0.0021027782 0.0020676985 -515.86777 0 1032527 -515.86777 -515.86777 0.00030163631 0.00084887296 0.00067440311 -0.00061836713 -515.86777 0 Loop time of 0.83153 on 1 procs for 643 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864443527 -515.867766579 -515.867766579 Force two-norm initial, final = 0.826975 9.91745e-07 Force max component initial, final = 0.738207 6.70434e-07 Final line search alpha, max atom move = 1 6.70434e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67458 | 0.67458 | 0.67458 | 0.0 | 81.13 Neigh | 0.067807 | 0.067807 | 0.067807 | 0.0 | 8.15 Comm | 0.024894 | 0.024894 | 0.024894 | 0.0 | 2.99 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.08 Other | | 0.06339 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 122 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032527 -515.93307 -515.93307 -149.68463 -159.51126 364.84703 -654.38967 -515.93307 0 1032600 -515.93456 -515.93456 7.0143793 10.603181 3.4544991 6.9854582 -515.93456 0 1032700 -515.93458 -515.93458 0.24785625 1.6488102 -1.3297236 0.42448206 -515.93458 0 1032800 -515.93458 -515.93458 -0.036408488 1.9793281 -1.7005167 -0.38803688 -515.93458 0 1032900 -515.93458 -515.93458 -1.1521109 -1.1351539 -0.68306342 -1.6381154 -515.93458 0 1033000 -515.93458 -515.93458 -0.0035960441 0.066671069 -0.027893556 -0.049565645 -515.93458 0 1033100 -515.93458 -515.93458 -0.0021436253 -0.0010363696 -0.00085021117 -0.004544295 -515.93458 0 1033200 -515.93458 -515.93458 -0.001580343 -0.0047378984 0.0029698266 -0.0029729571 -515.93458 0 1033300 -515.93458 -515.93458 -1.9083418e-05 -1.6006176e-05 -2.1498497e-05 -1.9745582e-05 -515.93458 0 1033400 -515.93458 -515.93458 1.5691445e-08 9.2144646e-09 5.0714504e-08 -1.2854634e-08 -515.93458 0 1033497 -515.93458 -515.93458 -3.7067821e-08 -3.4586732e-08 -4.4121631e-08 -3.2495099e-08 -515.93458 0 Loop time of 1.1244 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.933070486 -515.934582421 -515.934582421 Force two-norm initial, final = 0.628976 5.32706e-11 Force max component initial, final = 0.516866 3.48398e-11 Final line search alpha, max atom move = 1 3.48398e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96843 | 0.96843 | 0.96843 | 0.0 | 86.13 Neigh | 0.03414 | 0.03414 | 0.03414 | 0.0 | 3.04 Comm | 0.031064 | 0.031064 | 0.031064 | 0.0 | 2.76 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.08 Other | | 0.08964 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033497 -515.96502 -515.96502 -126.83042 -396.84637 344.17239 -327.81728 -515.96502 0 1033500 -515.96511 -515.96511 22.141681 252.18133 -84.651703 -101.10458 -515.96511 0 1033600 -515.96542 -515.96542 1.8208337 -0.11961617 1.2316436 4.3504737 -515.96542 0 1033700 -515.96543 -515.96543 -0.60685042 2.1833397 -1.0288893 -2.9750016 -515.96543 0 1033800 -515.96543 -515.96543 0.068074626 0.10899802 0.083552555 0.011673307 -515.96543 0 1033900 -515.96543 -515.96543 -0.033119212 -0.016542097 -0.14024562 0.057430077 -515.96543 0 1034000 -515.96543 -515.96543 -0.0046515293 -0.0080735442 -0.011567084 0.0056860408 -515.96543 0 1034100 -515.96543 -515.96543 -0.00028314469 0.0021378689 -0.0030960305 0.00010872757 -515.96543 0 1034109 -515.96543 -515.96543 0.00025643458 0.00026280354 0.0024358372 -0.001929337 -515.96543 0 Loop time of 0.740044 on 1 procs for 612 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.96501688 -515.965429913 -515.965429913 Force two-norm initial, final = 0.495856 3.19301e-06 Force max component initial, final = 0.313416 1.92324e-06 Final line search alpha, max atom move = 1 1.92324e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63326 | 0.63326 | 0.63326 | 0.0 | 85.57 Neigh | 0.025407 | 0.025407 | 0.025407 | 0.0 | 3.43 Comm | 0.020798 | 0.020798 | 0.020798 | 0.0 | 2.81 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.08 Other | | 0.05988 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034109 -515.96011 -515.96011 -2.0123082 -499.08509 421.03601 72.012156 -515.96011 0 1034200 -515.96025 -515.96025 0.84721713 0.48983136 0.78471016 1.2671099 -515.96025 0 1034300 -515.96025 -515.96025 0.31707642 0.076117865 0.42142559 0.4536858 -515.96025 0 1034400 -515.96025 -515.96025 0.055731118 0.10605669 -0.01838941 0.079526075 -515.96025 0 1034500 -515.96025 -515.96025 -0.0050554258 -0.0028843175 -0.0044661209 -0.0078158391 -515.96025 0 1034600 -515.96025 -515.96025 -1.0800846e-05 -0.00011794626 0.00018833833 -0.0001027946 -515.96025 0 1034700 -515.96025 -515.96025 2.8041952e-07 -9.9050761e-07 5.7949734e-07 1.2522688e-06 -515.96025 0 1034756 -515.96025 -515.96025 2.5334409e-08 4.2855631e-08 5.8525293e-09 2.7295067e-08 -515.96025 0 Loop time of 0.743289 on 1 procs for 647 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.960106345 -515.960249468 -515.960249468 Force two-norm initial, final = 0.519874 4.40041e-11 Force max component initial, final = 0.394129 3.38515e-11 Final line search alpha, max atom move = 1 3.38515e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65057 | 0.65057 | 0.65057 | 0.0 | 87.53 Neigh | 0.010555 | 0.010555 | 0.010555 | 0.0 | 1.42 Comm | 0.020304 | 0.020304 | 0.020304 | 0.0 | 2.73 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.09 Other | | 0.06106 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034756 -515.92464 -515.92464 131.08041 -459.00571 448.93311 403.31382 -515.92464 0 1034800 -515.92523 -515.92523 -3.6951866 -18.712489 -2.3985579 10.025487 -515.92523 0 1034900 -515.92524 -515.92524 -0.26348713 -1.1181319 -5.2544191 5.5820897 -515.92524 0 1035000 -515.92524 -515.92524 -0.051741709 -0.063441146 -0.13820271 0.046418726 -515.92524 0 1035100 -515.92524 -515.92524 -0.0018072691 -0.020508338 0.00035375506 0.014732775 -515.92524 0 1035200 -515.92524 -515.92524 9.1092706e-09 -3.7053773e-08 -2.5424926e-07 3.1863085e-07 -515.92524 0 1035300 -515.92524 -515.92524 -2.0593692e-08 -1.8211947e-09 -4.2483654e-08 -1.7476226e-08 -515.92524 0 1035400 -515.92524 -515.92524 -5.8722621e-09 -7.1214465e-09 -2.9665153e-10 -1.0198688e-08 -515.92524 0 1035458 -515.92524 -515.92524 1.8765398e-08 -6.4305043e-09 1.9400697e-08 4.3326001e-08 -515.92524 0 Loop time of 0.820716 on 1 procs for 702 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.924638595 -515.925244805 -515.925244805 Force two-norm initial, final = 0.607622 4.27167e-11 Force max component initial, final = 0.362478 3.42129e-11 Final line search alpha, max atom move = 1 3.42129e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70669 | 0.70669 | 0.70669 | 0.0 | 86.11 Neigh | 0.025063 | 0.025063 | 0.025063 | 0.0 | 3.05 Comm | 0.022917 | 0.022917 | 0.022917 | 0.0 | 2.79 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.09 Other | | 0.0652 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035458 -515.86949 -515.86949 105.04814 -536.41095 322.84839 528.70697 -515.86949 0 1035500 -515.87055 -515.87055 -4.4137263 -4.9037466 -9.7574905 1.4200582 -515.87055 0 1035600 -515.87059 -515.87059 0.4622337 -1.913201 1.7150721 1.58483 -515.87059 0 1035700 -515.87059 -515.87059 -0.080646037 -0.33316211 -0.057409619 0.14863362 -515.87059 0 1035800 -515.87059 -515.87059 0.95846847 0.11190141 1.3085464 1.4549576 -515.87059 0 1035900 -515.87059 -515.87059 -0.24525613 -0.023089406 -0.24028828 -0.4723907 -515.87059 0 1035987 -515.87059 -515.87059 0.081470486 0.18570043 0.032799318 0.025911714 -515.87059 0 Loop time of 0.660346 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869493785 -515.870586005 -515.870586005 Force two-norm initial, final = 0.663476 0.00017328 Force max component initial, final = 0.423638 0.00014671 Final line search alpha, max atom move = 1 0.00014671 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55745 | 0.55745 | 0.55745 | 0.0 | 84.42 Neigh | 0.030343 | 0.030343 | 0.030343 | 0.0 | 4.60 Comm | 0.018855 | 0.018855 | 0.018855 | 0.0 | 2.86 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.08 Other | | 0.05305 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035987 -515.80585 -515.80585 124.25333 -483.99296 260.12758 596.62537 -515.80585 0 1036000 -515.80701 -515.80701 -77.148087 -142.13441 -128.40872 39.098871 -515.80701 0 1036100 -515.80719 -515.80719 19.53171 21.648994 28.326845 8.6192909 -515.80719 0 1036200 -515.8072 -515.8072 3.2451278 5.4509834 2.1095483 2.1748516 -515.8072 0 1036300 -515.8072 -515.8072 -0.1045463 0.089105465 0.042543105 -0.44528747 -515.8072 0 1036400 -515.8072 -515.8072 0.0070225327 -0.014073697 0.0029325621 0.032208733 -515.8072 0 1036500 -515.8072 -515.8072 0.021369816 0.017051195 0.031017798 0.016040456 -515.8072 0 1036600 -515.8072 -515.8072 5.6052538e-05 0.00011588357 5.0434442e-05 1.8396049e-06 -515.8072 0 1036700 -515.8072 -515.8072 9.236869e-07 1.3879562e-06 1.349607e-06 3.349743e-08 -515.8072 0 1036800 -515.8072 -515.8072 -9.3395099e-09 -1.7614796e-08 -7.7261173e-09 -2.677616e-09 -515.8072 0 1036866 -515.8072 -515.8072 6.94026e-09 5.286404e-09 1.0061585e-08 5.4727913e-09 -515.8072 0 Loop time of 1.08277 on 1 procs for 879 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.805847853 -515.807199852 -515.807199852 Force two-norm initial, final = 0.662679 1.0657e-11 Force max component initial, final = 0.471233 7.94687e-12 Final line search alpha, max atom move = 1 7.94687e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90467 | 0.90467 | 0.90467 | 0.0 | 83.55 Neigh | 0.058622 | 0.058622 | 0.058622 | 0.0 | 5.41 Comm | 0.032172 | 0.032172 | 0.032172 | 0.0 | 2.97 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.08 Other | | 0.08627 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 104 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036866 -515.7418 -515.7418 119.72623 -472.23794 221.29744 610.11918 -515.7418 0 1036900 -515.74309 -515.74309 -43.170517 -78.252922 8.7141709 -59.9728 -515.74309 0 1037000 -515.74317 -515.74317 0.56046304 -0.9412545 3.1611916 -0.53854795 -515.74317 0 1037100 -515.74317 -515.74317 -1.5792393 -0.51284293 -1.9011338 -2.3237413 -515.74317 0 1037200 -515.74317 -515.74317 0.22367365 0.3960129 -1.7996167 2.0746247 -515.74317 0 1037300 -515.74317 -515.74317 0.10265458 0.12211248 0.088283721 0.097567526 -515.74317 0 1037321 -515.74317 -515.74317 -0.020891912 -0.062257448 -0.021973794 0.021555504 -515.74317 0 Loop time of 0.548618 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.741800168 -515.743171023 -515.743171023 Force two-norm initial, final = 0.656167 8.52258e-05 Force max component initial, final = 0.481934 4.91925e-05 Final line search alpha, max atom move = 1 4.91925e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46335 | 0.46335 | 0.46335 | 0.0 | 84.46 Neigh | 0.025252 | 0.025252 | 0.025252 | 0.0 | 4.60 Comm | 0.015599 | 0.015599 | 0.015599 | 0.0 | 2.84 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.09 Other | | 0.04386 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037321 -515.68166 -515.68166 109.19301 -428.21524 187.60596 568.1883 -515.68166 0 1037400 -515.68274 -515.68274 -42.214455 -60.54887 -35.049786 -31.044709 -515.68274 0 1037500 -515.68277 -515.68277 0.36554687 1.3214858 -0.35082545 0.12598029 -515.68277 0 1037600 -515.68277 -515.68277 -0.013477798 -0.06778935 -0.010157017 0.037512973 -515.68277 0 1037700 -515.68277 -515.68277 0.0022960969 0.002211714 0.0023300354 0.0023465414 -515.68277 0 1037800 -515.68277 -515.68277 4.3618629e-06 5.7674205e-06 2.7262374e-06 4.5919309e-06 -515.68277 0 1037898 -515.68277 -515.68277 6.1636471e-09 7.3505584e-09 1.6877669e-08 -5.7372862e-09 -515.68277 0 Loop time of 0.661886 on 1 procs for 577 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.681657939 -515.682766917 -515.682766917 Force two-norm initial, final = 0.600507 1.58013e-11 Force max component initial, final = 0.44886 1.33334e-11 Final line search alpha, max atom move = 1 1.33334e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57216 | 0.57216 | 0.57216 | 0.0 | 86.44 Neigh | 0.01728 | 0.01728 | 0.01728 | 0.0 | 2.61 Comm | 0.018233 | 0.018233 | 0.018233 | 0.0 | 2.75 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.08 Other | | 0.05358 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037898 -515.62988 -515.62988 96.545545 -333.29285 121.47489 501.45459 -515.62988 0 1037900 -515.62995 -515.62995 50.896689 105.13603 68.311747 -20.757712 -515.62995 0 1038000 -515.63063 -515.63063 5.091206 2.3428404 6.793823 6.1369545 -515.63063 0 1038100 -515.63063 -515.63063 -0.049704492 -0.36764232 0.27223895 -0.053710104 -515.63063 0 1038200 -515.63063 -515.63063 0.0095469426 -0.043995695 0.026395265 0.046241257 -515.63063 0 1038280 -515.63063 -515.63063 0.00052147462 0.00050177669 0.00054486127 0.00051778589 -515.63063 0 Loop time of 0.469728 on 1 procs for 382 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629879828 -515.630631667 -515.630631667 Force two-norm initial, final = 0.499943 9.84147e-07 Force max component initial, final = 0.396177 4.3049e-07 Final line search alpha, max atom move = 1 4.3049e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3919 | 0.3919 | 0.3919 | 0.0 | 83.43 Neigh | 0.026838 | 0.026838 | 0.026838 | 0.0 | 5.71 Comm | 0.013503 | 0.013503 | 0.013503 | 0.0 | 2.87 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.08 Other | | 0.03702 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 51 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038280 -515.59045 -515.59045 90.618236 -201.36929 63.473138 409.75086 -515.59045 0 1038300 -515.59079 -515.59079 -20.761901 29.867109 -41.698227 -50.454584 -515.59079 0 1038400 -515.59084 -515.59084 -3.8769521 -3.5263942 -4.3388277 -3.7656344 -515.59084 0 1038500 -515.59084 -515.59084 0.18718838 0.295188 0.19559953 0.070777603 -515.59084 0 1038589 -515.59084 -515.59084 -2.0948797e-05 -0.00020768179 2.3685471e-05 0.00012114993 -515.59084 0 Loop time of 0.38821 on 1 procs for 309 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590451478 -515.590841777 -515.590841777 Force two-norm initial, final = 0.373261 1.22376e-06 Force max component initial, final = 0.323753 2.5469e-07 Final line search alpha, max atom move = 1 2.5469e-07 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32084 | 0.32084 | 0.32084 | 0.0 | 82.64 Neigh | 0.02441 | 0.02441 | 0.02441 | 0.0 | 6.29 Comm | 0.011717 | 0.011717 | 0.011717 | 0.0 | 3.02 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.08 Other | | 0.03086 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038589 -515.56492 -515.56492 113.15575 -23.719343 49.293197 313.89341 -515.56492 0 1038600 -515.56503 -515.56503 2.8317615 5.9284313 8.3189082 -5.7520551 -515.56503 0 1038700 -515.56508 -515.56508 -5.4580463 -5.3894641 -5.3434792 -5.6411955 -515.56508 0 1038800 -515.56508 -515.56508 -0.30211483 -0.17386198 -0.77703418 0.044551675 -515.56508 0 1038900 -515.56508 -515.56508 0.11576424 0.02361918 0.12166466 0.20200888 -515.56508 0 1039000 -515.56508 -515.56508 -0.0010926897 -0.0011099739 -0.0011947073 -0.00097338794 -515.56508 0 1039100 -515.56508 -515.56508 -5.6675582e-06 -2.0248188e-05 -2.5900627e-05 2.9146141e-05 -515.56508 0 1039200 -515.56508 -515.56508 -2.5141998e-08 8.7571691e-08 2.4408544e-08 -1.8740623e-07 -515.56508 0 1039300 -515.56508 -515.56508 1.1928994e-08 1.933965e-09 2.406237e-08 9.7906464e-09 -515.56508 0 1039369 -515.56508 -515.56508 1.9871901e-09 6.7462318e-09 7.2868113e-10 -1.5133428e-09 -515.56508 0 Loop time of 0.898067 on 1 procs for 780 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.564921557 -515.56507638 -515.56507638 Force two-norm initial, final = 0.255392 5.74287e-12 Force max component initial, final = 0.248031 5.33121e-12 Final line search alpha, max atom move = 1 5.33121e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78505 | 0.78505 | 0.78505 | 0.0 | 87.42 Neigh | 0.014473 | 0.014473 | 0.014473 | 0.0 | 1.61 Comm | 0.024442 | 0.024442 | 0.024442 | 0.0 | 2.72 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.09 Other | | 0.07317 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039369 -515.55403 -515.55403 90.932612 139.22439 -9.5582156 143.13167 -515.55403 0 1039400 -515.55407 -515.55407 7.0097947 12.545752 1.6134042 6.870228 -515.55407 0 1039500 -515.55407 -515.55407 -0.17238497 0.3581653 1.1037174 -1.9790376 -515.55407 0 1039600 -515.55407 -515.55407 -0.75981305 -0.8411142 -0.81710318 -0.62122176 -515.55407 0 1039700 -515.55407 -515.55407 0.07063952 -0.26044218 0.12475711 0.34760363 -515.55407 0 1039800 -515.55407 -515.55407 -0.031885024 0.21243238 -0.047153584 -0.26093387 -515.55407 0 1039900 -515.55407 -515.55407 0.0063729649 0.015449721 0.0029433224 0.00072585153 -515.55407 0 1040000 -515.55407 -515.55407 9.2051215e-06 8.0533664e-06 -2.0136502e-06 2.1575648e-05 -515.55407 0 1040100 -515.55407 -515.55407 -4.6589167e-07 -4.6693721e-07 -4.8046587e-07 -4.5027194e-07 -515.55407 0 1040200 -515.55407 -515.55407 1.6776126e-09 -3.5408976e-09 2.4166051e-09 6.1571302e-09 -515.55407 0 1040291 -515.55407 -515.55407 -1.401627e-08 2.7182439e-09 -2.0066277e-08 -2.4700776e-08 -515.55407 0 Loop time of 1.09959 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.554034296 -515.554069735 -515.554069735 Force two-norm initial, final = 0.159051 2.5306e-11 Force max component initial, final = 0.113108 1.95198e-11 Final line search alpha, max atom move = 1 1.95198e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96659 | 0.96659 | 0.96659 | 0.0 | 87.91 Neigh | 0.00897 | 0.00897 | 0.00897 | 0.0 | 0.82 Comm | 0.03014 | 0.03014 | 0.03014 | 0.0 | 2.74 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.09 Other | | 0.09275 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040291 -515.55797 -515.55797 1.2833761 224.32161 -83.199062 -137.27242 -515.55797 0 1040300 -515.55811 -515.55811 57.209198 204.79945 -6.2330067 -26.938849 -515.55811 0 1040400 -515.55815 -515.55815 6.9258168 10.06179 2.0137737 8.7018867 -515.55815 0 1040500 -515.55816 -515.55816 -1.2106554 -4.1377785 0.71316288 -0.20735072 -515.55816 0 1040600 -515.55816 -515.55816 -0.75946021 1.9606907 -3.4160045 -0.82306683 -515.55816 0 1040700 -515.55816 -515.55816 -0.063823328 -0.12637339 0.2006303 -0.2657269 -515.55816 0 1040800 -515.55816 -515.55816 0.036712245 -0.081206671 0.080057941 0.11128546 -515.55816 0 1040900 -515.55816 -515.55816 0.16253136 0.16390519 0.044705929 0.27898297 -515.55816 0 1040961 -515.55816 -515.55816 -0.016346733 -0.086200637 0.031100827 0.0060596101 -515.55816 0 Loop time of 0.766706 on 1 procs for 670 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.557974857 -515.558157677 -515.558157677 Force two-norm initial, final = 0.225167 8.93535e-05 Force max component initial, final = 0.177277 6.81156e-05 Final line search alpha, max atom move = 1 6.81156e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66116 | 0.66116 | 0.66116 | 0.0 | 86.23 Neigh | 0.022547 | 0.022547 | 0.022547 | 0.0 | 2.94 Comm | 0.021381 | 0.021381 | 0.021381 | 0.0 | 2.79 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.09 Other | | 0.06083 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040961 -515.57777 -515.57777 -61.854401 285.0058 -124.03441 -346.5346 -515.57777 0 1041000 -515.57829 -515.57829 8.4643909 13.388523 -6.6557099 18.66036 -515.57829 0 1041100 -515.57832 -515.57832 3.8693415 5.8087762 -0.66063682 6.4598852 -515.57832 0 1041200 -515.57832 -515.57832 -1.1281359 -1.120759 -0.8906255 -1.373023 -515.57832 0 1041300 -515.57832 -515.57832 0.7832939 0.71734016 0.65457168 0.97796986 -515.57832 0 1041400 -515.57832 -515.57832 -0.19303416 -0.16205459 -0.30208728 -0.11496062 -515.57832 0 1041500 -515.57832 -515.57832 -0.65495693 -0.72885703 -0.45413338 -0.78188036 -515.57832 0 1041600 -515.57832 -515.57832 -0.010849149 -0.42017674 -0.077842769 0.46547206 -515.57832 0 1041688 -515.57832 -515.57832 -0.013983428 -0.012521029 -0.0067046278 -0.022724628 -515.57832 0 Loop time of 0.866446 on 1 procs for 727 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.577774694 -515.578322218 -515.578322218 Force two-norm initial, final = 0.380767 3.35489e-05 Force max component initial, final = 0.273854 1.79597e-05 Final line search alpha, max atom move = 1 1.79597e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75138 | 0.75138 | 0.75138 | 0.0 | 86.72 Neigh | 0.018776 | 0.018776 | 0.018776 | 0.0 | 2.17 Comm | 0.023808 | 0.023808 | 0.023808 | 0.0 | 2.75 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.09 Other | | 0.07159 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041688 -515.6123 -515.6123 -140.14077 311.96074 -202.7425 -529.64054 -515.6123 0 1041700 -515.61315 -515.61315 -9.9227516 5.4627955 -65.180572 29.949522 -515.61315 0 1041800 -515.61336 -515.61336 -0.47020945 14.985456 -8.9339413 -7.4621428 -515.61336 0 1041900 -515.61337 -515.61337 0.40518942 -3.1640478 -0.033791062 4.4134071 -515.61337 0 1042000 -515.61337 -515.61337 -2.5852414 -3.0990048 -2.1657555 -2.4909639 -515.61337 0 1042100 -515.61337 -515.61337 -0.29561507 -0.39556978 0.032454078 -0.52372951 -515.61337 0 1042200 -515.61337 -515.61337 -0.12076732 -0.3777844 -0.046187276 0.061669712 -515.61337 0 1042300 -515.61337 -515.61337 -0.10822904 -0.020118807 0.0013765899 -0.30594491 -515.61337 0 1042400 -515.61337 -515.61337 -0.0014118096 0.0079224645 -0.02704008 0.014882187 -515.61337 0 1042500 -515.61337 -515.61337 -0.0013698583 -0.0010172509 -0.0027170709 -0.00037525296 -515.61337 0 1042600 -515.61337 -515.61337 4.0894316e-07 4.8587169e-07 2.9749861e-07 4.4345919e-07 -515.61337 0 1042700 -515.61337 -515.61337 2.2870113e-08 3.0173243e-08 4.7571266e-08 -9.134171e-09 -515.61337 0 1042724 -515.61337 -515.61337 1.8402687e-09 -9.2255797e-10 8.5099341e-10 5.5923707e-09 -515.61337 0 Loop time of 1.21267 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.612301019 -515.61336816 -515.61336816 Force two-norm initial, final = 0.529127 5.70209e-12 Force max component initial, final = 0.41852 4.4194e-12 Final line search alpha, max atom move = 1 4.4194e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0561 | 1.0561 | 1.0561 | 0.0 | 87.09 Neigh | 0.022614 | 0.022614 | 0.022614 | 0.0 | 1.86 Comm | 0.033276 | 0.033276 | 0.033276 | 0.0 | 2.74 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.03 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.08 Other | | 0.09939 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042724 -515.65736 -515.65736 -76.781416 498.62433 -215.43733 -513.53125 -515.65736 0 1042800 -515.65855 -515.65855 -41.276707 -59.533805 -16.113363 -48.182952 -515.65855 0 1042900 -515.65859 -515.65859 0.118588 0.39297033 0.10434113 -0.14154745 -515.65859 0 1043000 -515.65859 -515.65859 -0.53119101 -0.99131151 0.26560892 -0.86787045 -515.65859 0 1043100 -515.65859 -515.65859 -0.0017750048 0.010763195 -0.015465689 -0.00062252056 -515.65859 0 1043200 -515.65859 -515.65859 -0.00010465818 1.5873037e-05 7.3367653e-05 -0.00040321524 -515.65859 0 1043275 -515.65859 -515.65859 4.3425913e-06 5.7495277e-05 1.4659159e-05 -5.9126662e-05 -515.65859 0 Loop time of 0.67788 on 1 procs for 551 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.657360049 -515.658589274 -515.658589274 Force two-norm initial, final = 0.609652 6.86493e-08 Force max component initial, final = 0.40573 4.67202e-08 Final line search alpha, max atom move = 1 4.67202e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55858 | 0.55858 | 0.55858 | 0.0 | 82.40 Neigh | 0.045972 | 0.045972 | 0.045972 | 0.0 | 6.78 Comm | 0.02018 | 0.02018 | 0.02018 | 0.0 | 2.98 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.08 Other | | 0.05249 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043275 -515.70786 -515.70786 -155.97976 416.21356 -257.35806 -626.79477 -515.70786 0 1043300 -515.70929 -515.70929 34.987467 95.699857 -52.100565 61.363108 -515.70929 0 1043400 -515.70949 -515.70949 0.63179966 0.9294687 2.9537838 -1.9878536 -515.70949 0 1043500 -515.70949 -515.70949 -1.4558809 -2.431134 -3.6973213 1.7608124 -515.70949 0 1043600 -515.70949 -515.70949 -7.6887483 -7.1649877 -5.8457282 -10.055529 -515.70949 0 1043700 -515.70949 -515.70949 0.41917767 0.60418257 0.7396606 -0.086310158 -515.70949 0 1043800 -515.70949 -515.70949 0.057235244 -0.083917945 -0.13374859 0.38937227 -515.70949 0 1043900 -515.70949 -515.70949 0.23562456 0.027406607 0.14421236 0.53525473 -515.70949 0 1043994 -515.70949 -515.70949 0.1144062 0.091639459 0.13420595 0.11737319 -515.70949 0 Loop time of 0.845519 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.707857984 -515.709492285 -515.709492285 Force two-norm initial, final = 0.649487 0.000226682 Force max component initial, final = 0.495163 0.000106011 Final line search alpha, max atom move = 1 0.000106011 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72017 | 0.72017 | 0.72017 | 0.0 | 85.17 Neigh | 0.032549 | 0.032549 | 0.032549 | 0.0 | 3.85 Comm | 0.024035 | 0.024035 | 0.024035 | 0.0 | 2.84 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.09 Other | | 0.0679 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043994 -515.75772 -515.75772 -114.1756 531.78024 -281.38433 -592.92271 -515.75772 0 1044000 -515.75863 -515.75863 -220.88041 -211.24974 -192.67962 -258.71188 -515.75863 0 1044100 -515.75907 -515.75907 14.707996 17.025294 1.057283 26.041412 -515.75907 0 1044200 -515.75909 -515.75909 2.9228788 2.3869104 5.6701993 0.71152657 -515.75909 0 1044300 -515.75909 -515.75909 -0.17347312 1.1408074 -1.742033 0.080806249 -515.75909 0 1044400 -515.7591 -515.7591 -0.011895665 -0.033370846 -0.1193521 0.11703595 -515.7591 0 1044500 -515.7591 -515.7591 0.01561852 0.011302721 0.069151698 -0.033598858 -515.7591 0 1044600 -515.7591 -515.7591 -0.0035152386 -0.0018753334 -0.0025721309 -0.0060982515 -515.7591 0 1044675 -515.7591 -515.7591 0.0040031278 0.0045664057 0.0033470483 0.0040959292 -515.7591 0 Loop time of 0.875931 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.757720319 -515.759095275 -515.759095275 Force two-norm initial, final = 0.683992 5.94364e-06 Force max component initial, final = 0.468318 3.60528e-06 Final line search alpha, max atom move = 1 3.60528e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72185 | 0.72185 | 0.72185 | 0.0 | 82.41 Neigh | 0.057038 | 0.057038 | 0.057038 | 0.0 | 6.51 Comm | 0.025874 | 0.025874 | 0.025874 | 0.0 | 2.95 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.08 Other | | 0.07029 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044675 -515.79675 -515.79675 -94.784401 479.63621 -346.95745 -417.03196 -515.79675 0 1044700 -515.79745 -515.79745 48.17252 37.163671 129.47028 -22.116388 -515.79745 0 1044800 -515.79757 -515.79757 -0.41978343 4.9798289 -3.9854896 -2.2536896 -515.79757 0 1044900 -515.79758 -515.79758 -0.011131693 0.4101803 -2.4598306 2.0162553 -515.79758 0 1045000 -515.79758 -515.79758 0.00049868394 0.0020361042 -0.002925042 0.0023849896 -515.79758 0 1045040 -515.79758 -515.79758 0.00054493569 -0.00054245915 -0.00083626878 0.003013535 -515.79758 0 Loop time of 0.448929 on 1 procs for 365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.796751567 -515.797576981 -515.797576981 Force two-norm initial, final = 0.583318 3.8943e-06 Force max component initial, final = 0.378785 2.38012e-06 Final line search alpha, max atom move = 1 2.38012e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36183 | 0.36183 | 0.36183 | 0.0 | 80.60 Neigh | 0.038788 | 0.038788 | 0.038788 | 0.0 | 8.64 Comm | 0.013701 | 0.013701 | 0.013701 | 0.0 | 3.05 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.08 Other | | 0.03419 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045040 -515.81521 -515.81521 -55.310399 414.72707 -382.2887 -198.36956 -515.81521 0 1045100 -515.81545 -515.81545 -0.4516422 -17.689396 -3.420786 19.755256 -515.81545 0 1045200 -515.81546 -515.81546 -5.5484551 -4.8998756 -1.4835488 -10.261941 -515.81546 0 1045300 -515.81546 -515.81546 0.94715562 1.1902306 0.44550989 1.2057264 -515.81546 0 1045400 -515.81546 -515.81546 0.0058065192 -0.00020234754 0.0061384268 0.011483478 -515.81546 0 1045500 -515.81546 -515.81546 0.004300807 -0.017910917 0.013966926 0.016846413 -515.81546 0 1045600 -515.81546 -515.81546 0.003563146 -0.082758497 0.084821296 0.008626639 -515.81546 0 1045689 -515.81546 -515.81546 -0.0031406689 -0.012865517 0.0015640963 0.0018794137 -515.81546 0 Loop time of 0.754214 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.815207017 -515.815464405 -515.815464405 Force two-norm initial, final = 0.475533 2.39156e-05 Force max component initial, final = 0.327486 1.01563e-05 Final line search alpha, max atom move = 1 1.01563e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65146 | 0.65146 | 0.65146 | 0.0 | 86.38 Neigh | 0.019002 | 0.019002 | 0.019002 | 0.0 | 2.52 Comm | 0.021074 | 0.021074 | 0.021074 | 0.0 | 2.79 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.08 Other | | 0.06191 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045689 -515.80424 -515.80424 61.71416 366.41612 -338.46971 157.19607 -515.80424 0 1045700 -515.80438 -515.80438 -4.9569367 -8.3509082 9.9172421 -16.437144 -515.80438 0 1045800 -515.80441 -515.80441 -1.0313871 -3.7573217 0.23290792 0.43025234 -515.80441 0 1045900 -515.80441 -515.80441 -0.68143227 -0.41696246 -0.56739313 -1.0599412 -515.80441 0 1046000 -515.80441 -515.80441 -0.017632597 -0.1048785 0.17610025 -0.12411955 -515.80441 0 1046100 -515.80441 -515.80441 -0.00029005156 -0.019373757 -0.010297269 0.028800871 -515.80441 0 1046200 -515.80441 -515.80441 -2.09635e-06 -8.1224102e-06 -6.2970721e-06 8.1304321e-06 -515.80441 0 1046262 -515.80441 -515.80441 -2.8316966e-06 1.0343052e-06 -4.5799641e-06 -4.9494309e-06 -515.80441 0 Loop time of 0.65142 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.804236511 -515.804414003 -515.804414003 Force two-norm initial, final = 0.415774 5.39994e-09 Force max component initial, final = 0.28932 3.90799e-09 Final line search alpha, max atom move = 1 3.90799e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5705 | 0.5705 | 0.5705 | 0.0 | 87.58 Neigh | 0.0089397 | 0.0089397 | 0.0089397 | 0.0 | 1.37 Comm | 0.017721 | 0.017721 | 0.017721 | 0.0 | 2.72 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.08 Other | | 0.05358 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046262 -515.7599 -515.7599 89.602485 108.10914 -345.04349 505.74181 -515.7599 0 1046300 -515.76092 -515.76092 -165.72515 -90.660343 -219.19673 -187.31837 -515.76092 0 1046400 -515.76099 -515.76099 -0.14587091 0.12123499 9.2285079 -9.7873556 -515.76099 0 1046500 -515.76099 -515.76099 -1.4428616 -1.9402374 -1.0612597 -1.3270878 -515.76099 0 1046600 -515.76099 -515.76099 0.43500862 0.97096598 -0.41383058 0.74789045 -515.76099 0 1046700 -515.76099 -515.76099 0.053250047 0.049651557 0.11003156 6.7028724e-05 -515.76099 0 1046800 -515.76099 -515.76099 -0.24663438 -0.37741419 0.30296244 -0.6654514 -515.76099 0 1046900 -515.76099 -515.76099 0.018229656 0.013985363 0.016829368 0.023874237 -515.76099 0 1047000 -515.76099 -515.76099 0.0053970612 0.011615874 0.0015593326 0.0030159771 -515.76099 0 1047100 -515.76099 -515.76099 0.0032339842 -0.0037544362 0.0089506967 0.0045056922 -515.76099 0 1047113 -515.76099 -515.76099 -0.00040835875 -0.0013955661 0.00035559049 -0.00018510059 -515.76099 0 Loop time of 1.0151 on 1 procs for 851 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.759899927 -515.760992078 -515.760992078 Force two-norm initial, final = 0.510784 1.73217e-06 Force max component initial, final = 0.399353 1.10211e-06 Final line search alpha, max atom move = 1 1.10211e-06 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86843 | 0.86843 | 0.86843 | 0.0 | 85.55 Neigh | 0.03538 | 0.03538 | 0.03538 | 0.0 | 3.49 Comm | 0.02852 | 0.02852 | 0.02852 | 0.0 | 2.81 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.08 Other | | 0.08175 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047113 -515.68454 -515.68454 183.7823 43.535533 -391.42612 899.23749 -515.68454 0 1047200 -515.68761 -515.68761 1.5475848 5.4262566 0.77429261 -1.5577949 -515.68761 0 1047300 -515.68768 -515.68768 0.59038943 0.91255021 0.51772662 0.34089147 -515.68768 0 1047400 -515.68768 -515.68768 -0.01422856 -0.028590571 -0.0042464483 -0.0098486615 -515.68768 0 1047411 -515.68768 -515.68768 0.016076349 0.053805879 -0.016188121 0.010611288 -515.68768 0 Loop time of 0.378211 on 1 procs for 298 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.684543745 -515.68767818 -515.68767818 Force two-norm initial, final = 0.812966 4.65066e-05 Force max component initial, final = 0.71016 4.25033e-05 Final line search alpha, max atom move = 1 4.25033e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30669 | 0.30669 | 0.30669 | 0.0 | 81.09 Neigh | 0.030077 | 0.030077 | 0.030077 | 0.0 | 7.95 Comm | 0.011338 | 0.011338 | 0.011338 | 0.0 | 3.00 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.08 Other | | 0.02974 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047411 -515.58571 -515.58571 264.51534 -83.26749 -323.11223 1199.9257 -515.58571 0 1047500 -515.59123 -515.59123 -0.85073542 23.645219 -22.169926 -4.0274994 -515.59123 0 1047600 -515.59126 -515.59126 4.9402658 3.3156395 12.486486 -0.98132782 -515.59126 0 1047700 -515.59126 -515.59126 -0.078623567 0.44530216 -0.47387473 -0.20729814 -515.59126 0 1047800 -515.59126 -515.59126 -0.10959834 -0.45506193 0.37364587 -0.24737897 -515.59126 0 1047900 -515.59126 -515.59126 -0.0029530031 0.0092771312 -0.0047555046 -0.013380636 -515.59126 0 1048000 -515.59126 -515.59126 2.8330392e-06 -1.8061096e-05 8.531586e-06 1.8028628e-05 -515.59126 0 1048073 -515.59126 -515.59126 2.1991455e-06 -3.9605496e-06 1.2605742e-05 -2.0477563e-06 -515.59126 0 Loop time of 0.785955 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.585708043 -515.591255946 -515.591255946 Force two-norm initial, final = 1.03863 1.08617e-08 Force max component initial, final = 0.947827 9.96121e-09 Final line search alpha, max atom move = 1 9.96121e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66068 | 0.66068 | 0.66068 | 0.0 | 84.06 Neigh | 0.040443 | 0.040443 | 0.040443 | 0.0 | 5.15 Comm | 0.022603 | 0.022603 | 0.022603 | 0.0 | 2.88 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.09 Other | | 0.06136 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048073 -515.47465 -515.47465 385.9544 -76.016814 -207.50776 1441.3878 -515.47465 0 1048100 -515.48211 -515.48211 -230.45812 -520.09667 -26.119854 -145.15784 -515.48211 0 1048200 -515.48265 -515.48265 0.058475509 -1.8065817 0.3459142 1.6360941 -515.48265 0 1048300 -515.48266 -515.48266 0.79103837 2.063415 0.27486226 0.034837878 -515.48266 0 1048400 -515.48266 -515.48266 0.26511146 0.97730514 -0.23165947 0.049688704 -515.48266 0 1048500 -515.48266 -515.48266 0.10385881 -0.016143143 0.41435646 -0.086636887 -515.48266 0 1048600 -515.48266 -515.48266 0.023084784 0.060543325 -0.048895301 0.057606329 -515.48266 0 1048700 -515.48266 -515.48266 0.015963818 0.013549812 -0.0010554002 0.035397042 -515.48266 0 1048800 -515.48266 -515.48266 -0.0082800331 0.0065520589 -0.015340119 -0.016052039 -515.48266 0 1048900 -515.48266 -515.48266 4.5835187e-05 0.00014414631 -1.0109113e-05 3.4683666e-06 -515.48266 0 1049000 -515.48266 -515.48266 4.529e-07 -4.3489411e-07 -1.8820346e-06 3.6756287e-06 -515.48266 0 1049100 -515.48266 -515.48266 6.1219684e-08 -9.8125318e-09 6.2178336e-08 1.3129325e-07 -515.48266 0 1049200 -515.48266 -515.48266 -2.880299e-10 1.6805326e-08 2.5090657e-08 -4.2760073e-08 -515.48266 0 1049239 -515.48266 -515.48266 -1.3631916e-08 -1.6351106e-08 -2.0638896e-08 -3.9057448e-09 -515.48266 0 Loop time of 1.37606 on 1 procs for 1166 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.47465248 -515.48265821 -515.48265821 Force two-norm initial, final = 1.22024 2.11061e-11 Force max component initial, final = 1.1389 1.63146e-11 Final line search alpha, max atom move = 1 1.63146e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1915 | 1.1915 | 1.1915 | 0.0 | 86.59 Neigh | 0.032373 | 0.032373 | 0.032373 | 0.0 | 2.35 Comm | 0.038103 | 0.038103 | 0.038103 | 0.0 | 2.77 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.09 Other | | 0.1125 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049239 -515.36183 -515.36183 465.3492 -131.98043 -97.466421 1625.4944 -515.36183 0 1049300 -515.37103 -515.37103 10.309076 92.873206 -19.416455 -42.529524 -515.37103 0 1049400 -515.3714 -515.3714 0.90784685 1.263034 0.82020851 0.64029804 -515.3714 0 1049500 -515.3714 -515.3714 -0.12234328 0.18979318 -0.57663296 0.019809939 -515.3714 0 1049600 -515.3714 -515.3714 -1.0660267 -0.18491696 -3.0167456 0.0035826079 -515.3714 0 1049700 -515.3714 -515.3714 -0.00026662384 -0.00023532791 0.00025725983 -0.00082180345 -515.3714 0 1049735 -515.3714 -515.3714 0.0046467947 0.0023124946 0.006047838 0.0055800514 -515.3714 0 Loop time of 0.607457 on 1 procs for 496 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.361830729 -515.371398027 -515.371398027 Force two-norm initial, final = 1.36334 6.76694e-06 Force max component initial, final = 1.28488 4.78261e-06 Final line search alpha, max atom move = 1 4.78261e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51289 | 0.51289 | 0.51289 | 0.0 | 84.43 Neigh | 0.027597 | 0.027597 | 0.027597 | 0.0 | 4.54 Comm | 0.017475 | 0.017475 | 0.017475 | 0.0 | 2.88 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.08 Other | | 0.04888 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049735 -515.25421 -515.25421 432.0014 -204.08166 -77.878034 1577.9639 -515.25421 0 1049800 -515.2628 -515.2628 -5.0467088 -7.9770105 -13.339353 6.1762373 -515.2628 0 1049900 -515.26295 -515.26295 -2.8988963 -4.7505843 -3.2452323 -0.70087227 -515.26295 0 1050000 -515.26295 -515.26295 -1.9050899 -2.8154373 0.54444509 -3.4442774 -515.26295 0 1050100 -515.26295 -515.26295 -0.28915892 -0.60564514 0.044442474 -0.30627408 -515.26295 0 1050159 -515.26295 -515.26295 -0.13817263 -0.10204665 -0.17452301 -0.13794823 -515.26295 0 Loop time of 0.54251 on 1 procs for 424 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.254212626 -515.262953149 -515.262953149 Force two-norm initial, final = 1.33342 0.000248121 Force max component initial, final = 1.24788 0.000138063 Final line search alpha, max atom move = 1 0.000138063 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43063 | 0.43063 | 0.43063 | 0.0 | 79.38 Neigh | 0.053641 | 0.053641 | 0.053641 | 0.0 | 9.89 Comm | 0.016673 | 0.016673 | 0.016673 | 0.0 | 3.07 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.07 Other | | 0.04106 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050159 -515.15439 -515.15439 482.6875 -88.2999 -45.874477 1582.2369 -515.15439 0 1050200 -515.1622 -515.1622 -17.654553 17.846673 -73.262852 2.4525213 -515.1622 0 1050300 -515.16267 -515.16267 -13.630012 -13.671954 -16.989972 -10.228109 -515.16267 0 1050400 -515.16268 -515.16268 0.089423743 -0.43187399 -1.8178603 2.5180056 -515.16268 0 1050500 -515.16268 -515.16268 -0.87685179 -0.28303526 -0.91546434 -1.4320558 -515.16268 0 1050600 -515.16268 -515.16268 0.0048536818 -0.004808717 0.0081453201 0.011224442 -515.16268 0 1050700 -515.16268 -515.16268 9.5150257e-06 -0.00021553912 3.5507945e-05 0.00020857625 -515.16268 0 1050800 -515.16268 -515.16268 7.0948309e-07 1.5396124e-05 -3.3567844e-05 2.0300169e-05 -515.16268 0 1050900 -515.16268 -515.16268 -6.1078313e-08 -2.4314178e-07 -3.2563126e-08 9.2469968e-08 -515.16268 0 1051000 -515.16268 -515.16268 3.0769812e-09 8.7675924e-10 -1.1490516e-09 9.5032359e-09 -515.16268 0 1051035 -515.16268 -515.16268 -1.1387052e-08 -8.099526e-09 -1.1039113e-08 -1.5022518e-08 -515.16268 0 Loop time of 1.05086 on 1 procs for 876 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.154394247 -515.162676682 -515.162676682 Force two-norm initial, final = 1.32489 1.64782e-11 Force max component initial, final = 1.25173 1.18836e-11 Final line search alpha, max atom move = 1 1.18836e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89276 | 0.89276 | 0.89276 | 0.0 | 84.96 Neigh | 0.041402 | 0.041402 | 0.041402 | 0.0 | 3.94 Comm | 0.030321 | 0.030321 | 0.030321 | 0.0 | 2.89 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.09 Other | | 0.08529 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051035 -515.18384 -515.18384 -163.56374 -50.486165 -12.31668 -427.88838 -515.18384 0 1051100 -515.1843 -515.1843 -4.7217854 -15.232245 -15.023941 16.090829 -515.1843 0 1051200 -515.18431 -515.18431 2.2407498 2.9013081 1.9065332 1.914408 -515.18431 0 1051300 -515.18431 -515.18431 0.46526645 0.36760588 1.1255918 -0.097398387 -515.18431 0 1051400 -515.18431 -515.18431 0.1982298 0.068768432 -0.17482786 0.70074882 -515.18431 0 1051500 -515.18431 -515.18431 -0.0084941907 0.0055990567 -0.023851247 -0.0072303814 -515.18431 0 1051600 -515.18431 -515.18431 -0.00028969199 0.00019488402 -0.00055545128 -0.0005085087 -515.18431 0 1051700 -515.18431 -515.18431 1.3112296e-07 -1.252609e-05 -5.0104442e-06 1.7929904e-05 -515.18431 0 1051800 -515.18431 -515.18431 1.0017258e-07 3.1185305e-08 2.862193e-07 -1.6886857e-08 -515.18431 0 1051900 -515.18431 -515.18431 2.6940362e-09 4.1425046e-09 1.84457e-09 2.095034e-09 -515.18431 0 1051986 -515.18431 -515.18431 -5.6412167e-11 4.4373644e-10 1.5158627e-09 -2.1288357e-09 -515.18431 0 Loop time of 1.11134 on 1 procs for 951 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.183838197 -515.184312924 -515.184312924 Force two-norm initial, final = 0.351953 2.44245e-12 Force max component initial, final = 0.338645 1.68483e-12 Final line search alpha, max atom move = 1 1.68483e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96224 | 0.96224 | 0.96224 | 0.0 | 86.58 Neigh | 0.022158 | 0.022158 | 0.022158 | 0.0 | 1.99 Comm | 0.031665 | 0.031665 | 0.031665 | 0.0 | 2.85 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.09 Other | | 0.09408 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25061 ave 25061 max 25061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25061 Ave neighs/atom = 216.043 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051986 -515.08856 -515.08856 457.92073 -168.42389 31.353222 1510.8328 -515.08856 0 1052000 -515.09461 -515.09461 -531.4055 -706.07776 -272.13058 -616.00816 -515.09461 0 1052100 -515.09575 -515.09575 -6.575191 3.1691074 24.990215 -47.884896 -515.09575 0 1052200 -515.09579 -515.09579 9.5137127 11.298246 6.517018 10.725874 -515.09579 0 1052300 -515.09579 -515.09579 1.986736 2.1300106 0.010785158 3.8194122 -515.09579 0 1052400 -515.09579 -515.09579 -0.13122668 -0.30531637 -0.27057366 0.18220999 -515.09579 0 1052500 -515.09579 -515.09579 -0.17538359 -0.041936049 -0.36396554 -0.1202492 -515.09579 0 1052600 -515.09579 -515.09579 -0.0026929404 -0.00012013576 -0.0059895548 -0.0019691307 -515.09579 0 1052700 -515.09579 -515.09579 -1.2474656e-07 -0.00033879682 0.00011019812 0.00022822447 -515.09579 0 1052800 -515.09579 -515.09579 6.7437418e-08 7.4351978e-07 -5.4950097e-07 8.2934352e-09 -515.09579 0 1052900 -515.09579 -515.09579 5.5669872e-08 7.6143501e-08 5.4603339e-08 3.6262778e-08 -515.09579 0 1053000 -515.09579 -515.09579 -1.3846047e-09 4.0070936e-10 4.6618532e-10 -5.0207087e-09 -515.09579 0 1053100 -515.09579 -515.09579 2.6388352e-09 5.4409733e-09 -9.6152366e-10 3.4370559e-09 -515.09579 0 1053164 -515.09579 -515.09579 2.0456672e-11 1.1232239e-09 4.2488025e-09 -5.3106563e-09 -515.09579 0 Loop time of 1.42812 on 1 procs for 1178 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.088562231 -515.095789031 -515.095789031 Force two-norm initial, final = 1.26512 5.64268e-12 Force max component initial, final = 1.19555 4.20207e-12 Final line search alpha, max atom move = 1 4.20207e-12 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2087 | 1.2087 | 1.2087 | 0.0 | 84.63 Neigh | 0.056701 | 0.056701 | 0.056701 | 0.0 | 3.97 Comm | 0.041955 | 0.041955 | 0.041955 | 0.0 | 2.94 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.08 Other | | 0.1194 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 105 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053164 -515.01457 -515.01457 312.2066 -290.17846 -73.577019 1300.3753 -515.01457 0 1053200 -515.01963 -515.01963 82.787047 78.336632 102.97342 67.051091 -515.01963 0 1053300 -515.01982 -515.01982 -1.8769657 3.4282767 -7.0973782 -1.9617957 -515.01982 0 1053400 -515.01982 -515.01982 -3.0324622 -5.2548223 -3.7597755 -0.082788757 -515.01982 0 1053500 -515.01982 -515.01982 -0.6300657 0.26562699 -1.5114973 -0.64432678 -515.01982 0 1053600 -515.01982 -515.01982 -0.013920364 -0.079780448 0.044565703 -0.0065463485 -515.01982 0 1053700 -515.01982 -515.01982 0.0019391801 0.0028452871 0.00040087524 0.0025713778 -515.01982 0 1053719 -515.01982 -515.01982 -0.0025795797 -0.0030038703 -0.0028044805 -0.0019303884 -515.01982 0 Loop time of 0.673997 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.014568016 -515.01982096 -515.01982096 Force two-norm initial, final = 1.10896 3.60425e-06 Force max component initial, final = 1.02943 2.37895e-06 Final line search alpha, max atom move = 1 2.37895e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56243 | 0.56243 | 0.56243 | 0.0 | 83.45 Neigh | 0.034693 | 0.034693 | 0.034693 | 0.0 | 5.15 Comm | 0.020337 | 0.020337 | 0.020337 | 0.0 | 3.02 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.08 Other | | 0.05587 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053719 -514.95166 -514.95166 272.93885 -278.45165 -45.200362 1142.4686 -514.95166 0 1053800 -514.95543 -514.95543 -3.7396622 -7.7633446 -0.48789567 -2.9677464 -514.95543 0 1053900 -514.95544 -514.95544 0.86745577 -1.8185138 -1.0618988 5.48278 -514.95544 0 1054000 -514.95544 -514.95544 -0.12280164 -0.0099072705 0.040609938 -0.39910758 -514.95544 0 1054100 -514.95544 -514.95544 0.0015792189 -0.0055457935 -0.0035130569 0.013796507 -514.95544 0 1054200 -514.95544 -514.95544 0.00027315124 -0.0012930867 0.0020337567 7.8783699e-05 -514.95544 0 1054300 -514.95544 -514.95544 1.5642327e-06 3.5202651e-06 2.7338134e-06 -1.5613805e-06 -514.95544 0 1054400 -514.95544 -514.95544 -2.8179686e-09 -5.6879123e-09 3.2267461e-08 -3.5033454e-08 -514.95544 0 1054416 -514.95544 -514.95544 -2.9691291e-10 3.5302446e-09 -1.2333121e-08 7.912138e-09 -514.95544 0 Loop time of 0.824374 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.951664264 -514.955440463 -514.955440463 Force two-norm initial, final = 0.975653 1.33885e-11 Force max component initial, final = 0.904669 9.76794e-12 Final line search alpha, max atom move = 1 9.76794e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6993 | 0.6993 | 0.6993 | 0.0 | 84.83 Neigh | 0.031415 | 0.031415 | 0.031415 | 0.0 | 3.81 Comm | 0.024212 | 0.024212 | 0.024212 | 0.0 | 2.94 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.08 Other | | 0.06861 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054416 -514.90091 -514.90091 203.19614 -228.90411 -57.975408 896.46794 -514.90091 0 1054500 -514.90334 -514.90334 -6.1394088 -22.844109 4.9956333 -0.56975097 -514.90334 0 1054600 -514.90334 -514.90334 -0.021279525 -0.30722774 0.40450519 -0.16111603 -514.90334 0 1054700 -514.90334 -514.90334 -1.664389 -0.87488497 -0.85321741 -3.2650645 -514.90334 0 1054800 -514.90334 -514.90334 -0.37605432 -0.082873423 -1.418929 0.37363946 -514.90334 0 1054897 -514.90334 -514.90334 -0.079293225 -0.026931796 -0.097309606 -0.11363827 -514.90334 0 Loop time of 0.598751 on 1 procs for 481 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.900905194 -514.903343105 -514.903343105 Force two-norm initial, final = 0.77103 0.000120625 Force max component initial, final = 0.710021 8.99967e-05 Final line search alpha, max atom move = 1 8.99967e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49993 | 0.49993 | 0.49993 | 0.0 | 83.49 Neigh | 0.030392 | 0.030392 | 0.030392 | 0.0 | 5.08 Comm | 0.018053 | 0.018053 | 0.018053 | 0.0 | 3.02 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.08 Other | | 0.0498 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054897 -514.86202 -514.86202 120.372 -192.9163 -87.787166 641.81948 -514.86202 0 1054900 -514.86249 -514.86249 -50.571145 -302.00278 -668.10023 818.38957 -514.86249 0 1055000 -514.86337 -514.86337 -1.4407485 0.40633865 0.70802433 -5.4366085 -514.86337 0 1055100 -514.86338 -514.86338 0.54109309 -0.0741643 0.93369128 0.76375229 -514.86338 0 1055200 -514.86338 -514.86338 1.5649743 1.7247401 0.26791291 2.7022699 -514.86338 0 1055300 -514.86338 -514.86338 0.070941722 0.082406304 0.036498938 0.093919924 -514.86338 0 1055333 -514.86338 -514.86338 -0.064377434 -0.028020683 -0.098723058 -0.06638856 -514.86338 0 Loop time of 0.542437 on 1 procs for 436 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.86202246 -514.863375952 -514.863375952 Force two-norm initial, final = 0.563983 9.7095e-05 Force max component initial, final = 0.508415 7.82123e-05 Final line search alpha, max atom move = 1 7.82123e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4469 | 0.4469 | 0.4469 | 0.0 | 82.39 Neigh | 0.034153 | 0.034153 | 0.034153 | 0.0 | 6.30 Comm | 0.016574 | 0.016574 | 0.016574 | 0.0 | 3.06 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.08 Other | | 0.04427 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055333 -514.83504 -514.83504 91.08114 -112.89441 -67.223979 453.3618 -514.83504 0 1055400 -514.8357 -514.8357 -10.022356 -1.3695799 -26.609301 -2.0881866 -514.8357 0 1055500 -514.8357 -514.8357 1.1375472 2.5268041 1.020675 -0.13483738 -514.8357 0 1055600 -514.8357 -514.8357 -0.1221136 0.57041193 -0.083857991 -0.85289474 -514.8357 0 1055700 -514.8357 -514.8357 0.00083708792 0.019447195 0.0078265335 -0.024762465 -514.8357 0 1055800 -514.8357 -514.8357 0.00018725044 -0.00097764933 0.00026733388 0.0012720668 -514.8357 0 1055900 -514.8357 -514.8357 -7.2774068e-06 -6.2166785e-06 -2.2768053e-06 -1.3338736e-05 -514.8357 0 1056000 -514.8357 -514.8357 -3.9769592e-08 -1.2198488e-08 -4.7813197e-08 -5.929709e-08 -514.8357 0 1056001 -514.8357 -514.8357 6.5927015e-09 1.5746726e-08 4.3099997e-09 -2.786215e-10 -514.8357 0 Loop time of 0.791865 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.835039439 -514.835702972 -514.835702972 Force two-norm initial, final = 0.393663 1.98375e-11 Force max component initial, final = 0.359167 1.24764e-11 Final line search alpha, max atom move = 1 1.24764e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67827 | 0.67827 | 0.67827 | 0.0 | 85.65 Neigh | 0.022651 | 0.022651 | 0.022651 | 0.0 | 2.86 Comm | 0.023067 | 0.023067 | 0.023067 | 0.0 | 2.91 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.09 Other | | 0.06703 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056001 -514.82052 -514.82052 48.899353 -40.572811 -56.277302 243.54817 -514.82052 0 1056100 -514.82072 -514.82072 -0.083943132 0.26205731 -0.43070389 -0.08318281 -514.82072 0 1056200 -514.82072 -514.82072 0.04492144 0.2018041 -0.057685775 -0.0093540027 -514.82072 0 1056300 -514.82072 -514.82072 0.09678938 0.066255876 0.18402417 0.040088089 -514.82072 0 1056400 -514.82072 -514.82072 0.00219658 -0.025774831 0.014784704 0.017579867 -514.82072 0 1056454 -514.82072 -514.82072 -0.00032903292 -0.00038919081 -0.00068221672 8.4308758e-05 -514.82072 0 Loop time of 0.542011 on 1 procs for 453 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.820521437 -514.820721828 -514.820721828 Force two-norm initial, final = 0.211693 1.3871e-06 Force max component initial, final = 0.192961 5.40548e-07 Final line search alpha, max atom move = 1 5.40548e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4583 | 0.4583 | 0.4583 | 0.0 | 84.55 Neigh | 0.02074 | 0.02074 | 0.02074 | 0.0 | 3.83 Comm | 0.016269 | 0.016269 | 0.016269 | 0.0 | 3.00 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.08 Other | | 0.04614 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056454 -514.81854 -514.81854 5.7227269 30.722833 -46.440051 32.885398 -514.81854 0 1056500 -514.81855 -514.81855 0.55204826 0.081483406 0.12099433 1.453667 -514.81855 0 1056600 -514.81855 -514.81855 0.061495348 0.38242717 -0.50027058 0.30232946 -514.81855 0 1056700 -514.81855 -514.81855 -0.076087964 -0.056575712 -0.06625382 -0.10543436 -514.81855 0 1056800 -514.81855 -514.81855 -4.949914e-05 -8.156321e-05 8.6236098e-05 -0.00015317031 -514.81855 0 1056900 -514.81855 -514.81855 4.1732169e-08 -2.4755985e-08 5.0808352e-08 9.914414e-08 -514.81855 0 1056976 -514.81855 -514.81855 -1.3115476e-08 -1.5850139e-08 -1.147768e-08 -1.2018611e-08 -514.81855 0 Loop time of 0.572441 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.818535945 -514.818550073 -514.818550073 Force two-norm initial, final = 0.0542926 2.11226e-11 Force max component initial, final = 0.0367957 1.25583e-11 Final line search alpha, max atom move = 1 1.25583e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50243 | 0.50243 | 0.50243 | 0.0 | 87.77 Neigh | 0.0035748 | 0.0035748 | 0.0035748 | 0.0 | 0.62 Comm | 0.01639 | 0.01639 | 0.01639 | 0.0 | 2.86 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.09 Other | | 0.04942 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056976 -514.82909 -514.82909 -36.447571 101.51681 -36.787732 -174.0718 -514.82909 0 1057000 -514.82919 -514.82919 30.474643 12.203934 28.938783 50.281213 -514.82919 0 1057100 -514.82919 -514.82919 3.1501428 -4.2860191 6.3232388 7.4132086 -514.82919 0 1057200 -514.82919 -514.82919 0.54234523 0.23039719 0.2761403 1.1204982 -514.82919 0 1057300 -514.82919 -514.82919 -0.0011950605 0.080172119 -0.051454507 -0.032302794 -514.82919 0 1057400 -514.82919 -514.82919 -0.0009714914 -0.0076027205 0.0052721275 -0.00058388121 -514.82919 0 1057500 -514.82919 -514.82919 -1.5616006e-05 -1.0904099e-05 -2.1898048e-05 -1.4045869e-05 -514.82919 0 1057548 -514.82919 -514.82919 9.6893047e-08 2.0297945e-08 1.22446e-07 1.479352e-07 -514.82919 0 Loop time of 0.672846 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.829087042 -514.829194423 -514.829194423 Force two-norm initial, final = 0.169299 1.91571e-10 Force max component initial, final = 0.137923 1.17216e-10 Final line search alpha, max atom move = 1 1.17216e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58106 | 0.58106 | 0.58106 | 0.0 | 86.36 Neigh | 0.013758 | 0.013758 | 0.013758 | 0.0 | 2.04 Comm | 0.019404 | 0.019404 | 0.019404 | 0.0 | 2.88 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.08 Other | | 0.05794 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057548 -514.85209 -514.85209 -75.851373 172.38146 -26.583092 -373.35248 -514.85209 0 1057600 -514.85254 -514.85254 13.097337 2.8812779 17.936087 18.474648 -514.85254 0 1057700 -514.85256 -514.85256 -2.6981734 -8.8698202 1.9617103 -1.1864105 -514.85256 0 1057800 -514.85256 -514.85256 2.7920743 6.6359088 -0.17661239 1.9169264 -514.85256 0 1057900 -514.85256 -514.85256 -0.57750037 -1.1266954 -0.10327732 -0.50252844 -514.85256 0 1058000 -514.85256 -514.85256 -0.0057341008 -0.0052968895 -0.0041658389 -0.0077395741 -514.85256 0 1058100 -514.85256 -514.85256 0.0002268883 0.00047006168 0.00026320305 -5.2599839e-05 -514.85256 0 1058200 -514.85256 -514.85256 2.7546971e-07 9.8413118e-08 -1.8119367e-07 9.0918967e-07 -514.85256 0 1058300 -514.85256 -514.85256 6.0689396e-09 1.4006355e-08 1.0272934e-08 -6.0724707e-09 -514.85256 0 1058335 -514.85256 -514.85256 -2.0471483e-08 2.0637954e-10 -4.4062774e-08 -1.7558055e-08 -514.85256 0 Loop time of 0.925081 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.852087373 -514.852557121 -514.852557121 Force two-norm initial, final = 0.341659 4.19041e-11 Force max component initial, final = 0.295809 3.49099e-11 Final line search alpha, max atom move = 1 3.49099e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7902 | 0.7902 | 0.7902 | 0.0 | 85.42 Neigh | 0.027649 | 0.027649 | 0.027649 | 0.0 | 2.99 Comm | 0.027326 | 0.027326 | 0.027326 | 0.0 | 2.95 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.08 Other | | 0.07893 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058335 -514.88732 -514.88732 -110.68959 243.79908 -15.047713 -560.82014 -514.88732 0 1058400 -514.88838 -514.88838 13.482426 30.579972 30.274414 -20.407109 -514.88838 0 1058500 -514.8884 -514.8884 -1.0342698 -0.86288259 -1.4708436 -0.76908317 -514.8884 0 1058600 -514.8884 -514.8884 -1.9016047 -2.3979217 -2.104764 -1.2021284 -514.8884 0 1058700 -514.8884 -514.8884 -0.20902198 -0.12845724 -0.30289303 -0.19571568 -514.8884 0 1058800 -514.8884 -514.8884 0.36265877 0.59065095 0.18850701 0.30881836 -514.8884 0 1058899 -514.8884 -514.8884 -0.0017508005 0.012573537 0.0055307601 -0.023356698 -514.8884 0 Loop time of 0.658179 on 1 procs for 564 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.887321687 -514.888399126 -514.888399126 Force two-norm initial, final = 0.507832 2.38416e-05 Force max component initial, final = 0.444311 1.85055e-05 Final line search alpha, max atom move = 1 1.85055e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56209 | 0.56209 | 0.56209 | 0.0 | 85.40 Neigh | 0.021414 | 0.021414 | 0.021414 | 0.0 | 3.25 Comm | 0.019005 | 0.019005 | 0.019005 | 0.0 | 2.89 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.09 Other | | 0.05501 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058899 -514.93421 -514.93421 -151.5143 295.35218 -2.1750814 -747.72001 -514.93421 0 1058900 -514.93432 -514.93432 156.54797 203.60716 130.56804 135.46872 -514.93432 0 1059000 -514.93611 -514.93611 8.8648535 8.3137418 10.057439 8.2233799 -514.93611 0 1059100 -514.93612 -514.93612 -1.9485555 -5.6271855 0.73497363 -0.95345466 -514.93612 0 1059200 -514.93612 -514.93612 -1.382308 -2.5759108 -2.0008401 0.42982668 -514.93612 0 1059300 -514.93612 -514.93612 -0.011038364 -0.13033458 0.14550175 -0.048282255 -514.93612 0 1059400 -514.93612 -514.93612 0.0026917982 -0.0045933334 -0.00079933171 0.01346806 -514.93612 0 1059500 -514.93612 -514.93612 0.0001114931 0.00020108113 0.00011554197 1.7856206e-05 -514.93612 0 1059600 -514.93612 -514.93612 7.3485764e-08 1.923433e-06 1.4012326e-07 -1.843099e-06 -514.93612 0 1059700 -514.93612 -514.93612 -3.9126385e-09 -1.1957644e-10 7.8365999e-09 -1.9454939e-08 -514.93612 0 1059746 -514.93612 -514.93612 -4.670767e-09 -4.7280417e-09 -5.6225413e-09 -3.661718e-09 -514.93612 0 Loop time of 1.00475 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.934211775 -514.936122005 -514.936122005 Force two-norm initial, final = 0.667849 1.0288e-11 Force max component initial, final = 0.592322 4.45359e-12 Final line search alpha, max atom move = 1 4.45359e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83256 | 0.83256 | 0.83256 | 0.0 | 82.86 Neigh | 0.058334 | 0.058334 | 0.058334 | 0.0 | 5.81 Comm | 0.030318 | 0.030318 | 0.030318 | 0.0 | 3.02 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.08 Other | | 0.0825 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059746 -514.9931 -514.9931 -194.51515 319.62957 13.459774 -916.6348 -514.9931 0 1059800 -514.99609 -514.99609 -16.715221 -4.7753125 -15.161587 -30.208764 -514.99609 0 1059900 -514.99614 -514.99614 1.1377184 0.66059615 1.9568076 0.79575148 -514.99614 0 1060000 -514.99614 -514.99614 1.4532442 0.60917593 1.3972188 2.3533379 -514.99614 0 1060100 -514.99614 -514.99614 -2.0726889 -1.290987 -2.9213185 -2.005761 -514.99614 0 1060200 -514.99614 -514.99614 0.32342819 0.28357311 0.12483885 0.56187261 -514.99614 0 1060300 -514.99614 -514.99614 0.012063483 0.044001662 0.017302984 -0.025114196 -514.99614 0 1060400 -514.99614 -514.99614 -0.010999499 -0.010442961 -0.0057989354 -0.016756599 -514.99614 0 1060500 -514.99614 -514.99614 -2.7989212e-05 -3.2880924e-05 -2.2773571e-05 -2.8313142e-05 -514.99614 0 1060600 -514.99614 -514.99614 1.6990818e-07 2.0700122e-07 1.272882e-07 1.7543511e-07 -514.99614 0 1060671 -514.99614 -514.99614 -1.6988541e-08 -1.0506019e-08 -2.5116708e-08 -1.5342896e-08 -514.99614 0 Loop time of 1.06228 on 1 procs for 925 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.993103596 -514.996142247 -514.996142247 Force two-norm initial, final = 0.807715 2.53297e-11 Force max component initial, final = 0.726035 1.98909e-11 Final line search alpha, max atom move = 1 1.98909e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92096 | 0.92096 | 0.92096 | 0.0 | 86.70 Neigh | 0.021583 | 0.021583 | 0.021583 | 0.0 | 2.03 Comm | 0.030191 | 0.030191 | 0.030191 | 0.0 | 2.84 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.09 Other | | 0.08844 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060671 -515.06497 -515.06497 -319.44866 229.02179 30.703676 -1218.0714 -515.06497 0 1060700 -515.06945 -515.06945 -29.571605 15.698924 52.842122 -157.25586 -515.06945 0 1060800 -515.06989 -515.06989 -2.0375961 2.2755601 -9.0969026 0.70855425 -515.06989 0 1060900 -515.0699 -515.0699 11.917301 17.330636 12.67747 5.7437961 -515.0699 0 1061000 -515.0699 -515.0699 -0.89935002 -4.6512668 -0.75588722 2.709104 -515.0699 0 1061100 -515.06991 -515.06991 0.13463209 0.17411735 0.17975376 0.050025151 -515.06991 0 1061200 -515.06991 -515.06991 0.089831874 0.055554872 0.051217808 0.16272294 -515.06991 0 1061300 -515.06991 -515.06991 0.0019077326 0.0019901456 -0.012682434 0.016415486 -515.06991 0 1061400 -515.06991 -515.06991 -0.00012529126 0.00085034504 -0.0023442961 0.0011180773 -515.06991 0 1061500 -515.06991 -515.06991 -1.9839696e-06 1.5907279e-05 -3.8928659e-06 -1.7966322e-05 -515.06991 0 1061600 -515.06991 -515.06991 3.8920337e-07 2.6749677e-07 5.4319507e-07 3.5691825e-07 -515.06991 0 1061640 -515.06991 -515.06991 -5.3607727e-09 7.5331845e-10 -4.8851515e-09 -1.1950485e-08 -515.06991 0 Loop time of 1.15813 on 1 procs for 969 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.064969991 -515.069905763 -515.069905763 Force two-norm initial, final = 1.02534 1.48742e-11 Force max component initial, final = 0.96461 9.46478e-12 Final line search alpha, max atom move = 1 9.46478e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98393 | 0.98393 | 0.98393 | 0.0 | 84.96 Neigh | 0.043609 | 0.043609 | 0.043609 | 0.0 | 3.77 Comm | 0.033886 | 0.033886 | 0.033886 | 0.0 | 2.93 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.09 Other | | 0.09546 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061640 -515.15338 -515.15338 -496.68101 40.502465 -18.641389 -1511.9041 -515.15338 0 1061700 -515.16037 -515.16037 27.928559 48.242886 -6.6457873 42.188578 -515.16037 0 1061800 -515.1606 -515.1606 0.16740145 -0.39901212 -1.6158744 2.5170908 -515.1606 0 1061900 -515.1606 -515.1606 -0.16343628 -0.092827799 -0.17481684 -0.22266419 -515.1606 0 1062000 -515.1606 -515.1606 -0.10499721 -1.3216816 0.32604433 0.68064565 -515.1606 0 1062100 -515.1606 -515.1606 -0.0030210992 0.011585584 -0.02122289 0.00057400879 -515.1606 0 1062200 -515.1606 -515.1606 0.0029455205 0.031858284 -0.0027640268 -0.020257696 -515.1606 0 1062300 -515.1606 -515.1606 -0.0017900361 -0.00036238963 -0.0021291254 -0.0028785934 -515.1606 0 1062400 -515.1606 -515.1606 5.1798979e-07 1.0205581e-06 2.1372023e-05 -2.0838612e-05 -515.1606 0 1062495 -515.1606 -515.1606 -1.8385885e-08 3.447834e-08 -1.479956e-07 5.8359609e-08 -515.1606 0 Loop time of 1.06839 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.153379023 -515.16060029 -515.16060029 Force two-norm initial, final = 1.24658 1.29637e-10 Force max component initial, final = 1.19693 1.17108e-10 Final line search alpha, max atom move = 1 1.17108e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89919 | 0.89919 | 0.89919 | 0.0 | 84.16 Neigh | 0.049299 | 0.049299 | 0.049299 | 0.0 | 4.61 Comm | 0.031272 | 0.031272 | 0.031272 | 0.0 | 2.93 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.08 Other | | 0.08756 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 91 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062495 -515.26164 -515.26164 -556.05603 -25.974658 -22.611623 -1619.5818 -515.26164 0 1062500 -515.26726 -515.26726 -120.06893 109.54382 207.30837 -677.059 -515.26726 0 1062600 -515.27 -515.27 -41.596467 10.521355 -148.61355 13.302791 -515.27 0 1062700 -515.27009 -515.27009 0.56418204 5.0735638 -0.57365737 -2.8073603 -515.27009 0 1062800 -515.27009 -515.27009 -0.63026047 -1.3275377 -1.4492445 0.88600081 -515.27009 0 1062900 -515.27009 -515.27009 -0.01654917 -0.0098075285 0.040704228 -0.08054421 -515.27009 0 1063000 -515.27009 -515.27009 -0.050385936 -0.045209638 -0.067999745 -0.037948426 -515.27009 0 1063100 -515.27009 -515.27009 0.00037669837 0.00028627102 0.0031553119 -0.0023114878 -515.27009 0 1063200 -515.27009 -515.27009 -6.6010665e-08 4.0159683e-06 -1.9464797e-06 -2.2675206e-06 -515.27009 0 1063300 -515.27009 -515.27009 -2.4235403e-08 -3.6079204e-08 1.8431936e-08 -5.5058943e-08 -515.27009 0 1063400 -515.27009 -515.27009 -9.662348e-09 1.3840345e-08 -8.8952697e-09 -3.3932119e-08 -515.27009 0 1063415 -515.27009 -515.27009 -5.3773917e-09 -1.0075061e-08 -2.0951639e-09 -3.9619506e-09 -515.27009 0 Loop time of 1.13057 on 1 procs for 920 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.261638831 -515.270088892 -515.270088892 Force two-norm initial, final = 1.33785 1.00172e-11 Force max component initial, final = 1.28158 7.96813e-12 Final line search alpha, max atom move = 1 7.96813e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94524 | 0.94524 | 0.94524 | 0.0 | 83.61 Neigh | 0.05901 | 0.05901 | 0.05901 | 0.0 | 5.22 Comm | 0.033828 | 0.033828 | 0.033828 | 0.0 | 2.99 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.08 Other | | 0.09136 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063415 -515.3856 -515.3856 -490.639 86.099377 31.447036 -1589.4634 -515.3856 0 1063500 -515.39411 -515.39411 -21.578757 -11.201879 -47.584326 -5.9500671 -515.39411 0 1063600 -515.39421 -515.39421 -0.26175736 -1.3313528 -0.31225729 0.85833801 -515.39421 0 1063700 -515.39421 -515.39421 0.23765648 0.12735751 0.38649128 0.19912064 -515.39421 0 1063800 -515.39421 -515.39421 0.010616442 0.011620569 -0.0018451347 0.022073893 -515.39421 0 1063900 -515.39421 -515.39421 0.00050540371 0.00039035023 0.00049617242 0.00062968848 -515.39421 0 1064000 -515.39421 -515.39421 1.7688189e-05 5.8766206e-06 2.9226125e-05 1.7961821e-05 -515.39421 0 1064100 -515.39421 -515.39421 1.0119434e-07 1.0591875e-07 8.3263433e-08 1.1440085e-07 -515.39421 0 1064200 -515.39421 -515.39421 9.4438158e-09 4.4170677e-09 -1.9026261e-09 2.5817006e-08 -515.39421 0 1064220 -515.39421 -515.39421 -7.0164721e-09 -1.008562e-08 -8.9303146e-09 -2.0334815e-09 -515.39421 0 Loop time of 0.965625 on 1 procs for 805 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.385598104 -515.39421218 -515.39421218 Force two-norm initial, final = 1.3199 1.20455e-11 Force max component initial, final = 1.25713 7.97257e-12 Final line search alpha, max atom move = 1 7.97257e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81666 | 0.81666 | 0.81666 | 0.0 | 84.57 Neigh | 0.041836 | 0.041836 | 0.041836 | 0.0 | 4.33 Comm | 0.028258 | 0.028258 | 0.028258 | 0.0 | 2.93 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.08 Other | | 0.0779 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064220 -515.51691 -515.51691 -381.72583 226.6738 105.45441 -1477.3057 -515.51691 0 1064300 -515.52462 -515.52462 -69.171577 -58.521023 -145.09254 -3.9011675 -515.52462 0 1064400 -515.52482 -515.52482 -4.4039131 -4.5213743 -4.5550075 -4.1353574 -515.52482 0 1064500 -515.52482 -515.52482 0.092361354 0.0035122922 -2.1619537 2.4355255 -515.52482 0 1064600 -515.52482 -515.52482 0.29185178 0.61504454 0.80877239 -0.54826158 -515.52482 0 1064700 -515.52482 -515.52482 -0.0110987 -0.0099994419 -0.013865727 -0.0094309321 -515.52482 0 1064800 -515.52482 -515.52482 -0.00024588428 -8.2520352e-05 -0.0024507577 0.0017956252 -515.52482 0 1064900 -515.52482 -515.52482 -4.2611084e-07 1.5694302e-05 -4.866178e-06 -1.2106457e-05 -515.52482 0 1064920 -515.52482 -515.52482 -5.0891708e-06 -6.2509921e-06 -3.1570281e-06 -5.8594921e-06 -515.52482 0 Loop time of 0.899643 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.51690697 -515.52482408 -515.52482408 Force two-norm initial, final = 1.24596 7.25933e-09 Force max component initial, final = 1.16791 4.93935e-09 Final line search alpha, max atom move = 1 4.93935e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71565 | 0.71565 | 0.71565 | 0.0 | 79.55 Neigh | 0.086858 | 0.086858 | 0.086858 | 0.0 | 9.65 Comm | 0.028116 | 0.028116 | 0.028116 | 0.0 | 3.13 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.08 Other | | 0.06814 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 167 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064920 -515.64575 -515.64575 -267.91107 304.87906 189.71843 -1298.3307 -515.64575 0 1065000 -515.65205 -515.65205 0.29891186 18.198854 -10.701854 -6.6002653 -515.65205 0 1065100 -515.65219 -515.65219 14.733597 13.939941 16.711467 13.549383 -515.65219 0 1065200 -515.65219 -515.65219 -0.97025167 -1.0786999 -0.61733814 -1.214717 -515.65219 0 1065300 -515.65219 -515.65219 -0.027738908 -0.8702349 0.38685661 0.40016157 -515.65219 0 1065400 -515.65219 -515.65219 -0.0059837352 -0.0085201114 -0.0050176765 -0.0044134176 -515.65219 0 1065500 -515.65219 -515.65219 -5.542429e-05 -5.5691126e-05 -9.9972818e-05 -1.0608927e-05 -515.65219 0 1065600 -515.65219 -515.65219 -3.9081874e-06 -4.0151142e-06 -1.0187576e-05 2.4781286e-06 -515.65219 0 1065700 -515.65219 -515.65219 -2.5565785e-07 -1.1203802e-07 -4.2360738e-07 -2.3132814e-07 -515.65219 0 1065745 -515.65219 -515.65219 2.7892426e-09 1.0232718e-09 3.0886271e-09 4.2558289e-09 -515.65219 0 Loop time of 1.16552 on 1 procs for 825 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.645749954 -515.652191935 -515.652191935 Force two-norm initial, final = 1.12197 9.85798e-12 Force max component initial, final = 1.02607 3.36415e-12 Final line search alpha, max atom move = 1 3.36415e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98462 | 0.98462 | 0.98462 | 0.0 | 84.48 Neigh | 0.044298 | 0.044298 | 0.044298 | 0.0 | 3.80 Comm | 0.033954 | 0.033954 | 0.033954 | 0.0 | 2.91 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.09 Other | | 0.1014 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065745 -515.7609 -515.7609 -232.17824 199.879 207.21584 -1103.6296 -515.7609 0 1065800 -515.76538 -515.76538 -104.31951 -77.222173 -197.26141 -38.474954 -515.76538 0 1065900 -515.76555 -515.76555 10.858244 -4.4526573 0.7002969 36.327092 -515.76555 0 1066000 -515.76556 -515.76556 -0.21479354 -0.37822953 0.20639716 -0.47254825 -515.76556 0 1066100 -515.76556 -515.76556 -0.0097562477 0.085273946 0.017663546 -0.13220623 -515.76556 0 1066200 -515.76556 -515.76556 0.034727355 0.034439172 -0.013741867 0.083484761 -515.76556 0 1066300 -515.76556 -515.76556 -0.00039482084 -0.0027916787 0.019556439 -0.017949223 -515.76556 0 1066400 -515.76556 -515.76556 -0.00018446475 -0.00026506094 -0.00018933521 -9.8998114e-05 -515.76556 0 1066500 -515.76556 -515.76556 1.5519905e-07 -2.5028124e-08 -2.0300706e-06 2.5206959e-06 -515.76556 0 1066595 -515.76556 -515.76556 6.4573571e-09 8.9706286e-10 7.5820148e-09 1.0892994e-08 -515.76556 0 Loop time of 1.21396 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.760899974 -515.765559797 -515.765559797 Force two-norm initial, final = 0.950925 1.27996e-11 Force max component initial, final = 0.871983 8.60842e-12 Final line search alpha, max atom move = 1 8.60842e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0018 | 1.0018 | 1.0018 | 0.0 | 82.53 Neigh | 0.06946 | 0.06946 | 0.06946 | 0.0 | 5.72 Comm | 0.037022 | 0.037022 | 0.037022 | 0.0 | 3.05 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.08 Other | | 0.1045 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066595 -515.85112 -515.85112 -191.96721 10.354865 241.44416 -827.70065 -515.85112 0 1066600 -515.85303 -515.85303 -142.09124 43.738694 -64.908128 -405.1043 -515.85303 0 1066700 -515.85376 -515.85376 -3.7641544 -0.044219934 -3.8765715 -7.3716718 -515.85376 0 1066800 -515.85376 -515.85376 0.21900436 -1.0283101 1.7397952 -0.054472008 -515.85376 0 1066900 -515.85376 -515.85376 -0.36918377 -0.32039034 -0.1957844 -0.59137656 -515.85376 0 1067000 -515.85376 -515.85376 0.0083160914 0.068237873 -0.00031791622 -0.042971682 -515.85376 0 1067100 -515.85376 -515.85376 0.0054482521 0.003088945 0.010314897 0.0029409144 -515.85376 0 1067200 -515.85376 -515.85376 1.9693718e-05 -4.0077447e-05 5.1433755e-05 4.7724847e-05 -515.85376 0 1067300 -515.85376 -515.85376 1.3777538e-08 8.6555697e-08 -1.2118e-08 -3.3105083e-08 -515.85376 0 1067400 -515.85376 -515.85376 -7.3277441e-08 -8.4044878e-08 2.5599381e-08 -1.6138683e-07 -515.85376 0 1067500 -515.85376 -515.85376 -2.6281431e-09 -7.241714e-10 -2.4174275e-09 -4.7428303e-09 -515.85376 0 1067505 -515.85376 -515.85376 6.1800466e-10 3.8440006e-10 2.164713e-09 -6.9509903e-10 -515.85376 0 Loop time of 1.22029 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851123143 -515.853764267 -515.853764267 Force two-norm initial, final = 0.719276 2.87788e-12 Force max component initial, final = 0.653842 1.70961e-12 Final line search alpha, max atom move = 1 1.70961e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0479 | 1.0479 | 1.0479 | 0.0 | 85.87 Neigh | 0.028278 | 0.028278 | 0.028278 | 0.0 | 2.32 Comm | 0.034847 | 0.034847 | 0.034847 | 0.0 | 2.86 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.08 Other | | 0.108 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067505 -515.90754 -515.90754 -83.525141 -115.91569 363.43024 -498.08998 -515.90754 0 1067600 -515.90846 -515.90846 -0.96886953 27.345999 -18.211802 -12.040806 -515.90846 0 1067700 -515.90846 -515.90846 3.3615752 3.4704835 6.2116683 0.4025739 -515.90846 0 1067800 -515.90846 -515.90846 -0.2464372 0.65850508 -1.2818598 -0.11595691 -515.90846 0 1067900 -515.90846 -515.90846 -0.36509426 -0.16067652 -0.49774222 -0.43686403 -515.90846 0 1067954 -515.90846 -515.90846 -0.0002526829 -3.1749391e-05 0.0016092506 -0.0023355499 -515.90846 0 Loop time of 0.640527 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.907536079 -515.908464215 -515.908464215 Force two-norm initial, final = 0.513869 9.09842e-06 Force max component initial, final = 0.393412 2.29542e-06 Final line search alpha, max atom move = 1 2.29542e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53285 | 0.53285 | 0.53285 | 0.0 | 83.19 Neigh | 0.031572 | 0.031572 | 0.031572 | 0.0 | 4.93 Comm | 0.019428 | 0.019428 | 0.019428 | 0.0 | 3.03 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.08 Other | | 0.05607 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067954 -515.92695 -515.92695 -27.907129 -298.23921 372.54131 -158.02349 -515.92695 0 1068000 -515.92709 -515.92709 8.6187672 4.4667595 23.978788 -2.5892456 -515.92709 0 1068100 -515.92709 -515.92709 -2.2303746 -3.5005825 -2.6974212 -0.49312011 -515.92709 0 1068200 -515.92709 -515.92709 -1.2948528 -2.8480518 -0.11417006 -0.92233663 -515.92709 0 1068300 -515.92709 -515.92709 -0.040929656 -1.1439833 0.17954476 0.84164958 -515.92709 0 1068400 -515.92709 -515.92709 -0.025742225 -0.02423909 -0.028470846 -0.024516738 -515.92709 0 1068500 -515.92709 -515.92709 0.0048603426 0.0057118843 0.0069849505 0.001884193 -515.92709 0 1068600 -515.92709 -515.92709 -0.0032721777 -0.0028045762 -0.0057078349 -0.0013041219 -515.92709 0 1068700 -515.92709 -515.92709 9.2892996e-05 0.0001026014 7.3075344e-05 0.00010300224 -515.92709 0 1068724 -515.92709 -515.92709 -1.50155e-08 -5.2237879e-07 -4.4053373e-07 9.1786601e-07 -515.92709 0 Loop time of 1.06505 on 1 procs for 770 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.926948355 -515.92709417 -515.92709417 Force two-norm initial, final = 0.399531 9.53102e-10 Force max component initial, final = 0.294228 7.24944e-10 Final line search alpha, max atom move = 1 7.24944e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91907 | 0.91907 | 0.91907 | 0.0 | 86.29 Neigh | 0.017591 | 0.017591 | 0.017591 | 0.0 | 1.65 Comm | 0.030614 | 0.030614 | 0.030614 | 0.0 | 2.87 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.08 Other | | 0.09669 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068724 -515.911 -515.911 18.959421 -464.58632 349.34837 172.11621 -515.911 0 1068800 -515.91121 -515.91121 -1.9532842 -4.9443068 -2.5057943 1.5902484 -515.91121 0 1068900 -515.91121 -515.91121 0.86134316 2.0725929 -0.0074878559 0.51892446 -515.91121 0 1069000 -515.91121 -515.91121 -0.18300056 -0.94527256 0.39328827 0.0029826229 -515.91121 0 1069100 -515.91121 -515.91121 -1.4476144 -2.396445 -0.51273044 -1.4336677 -515.91121 0 1069200 -515.91121 -515.91121 -0.88938108 -0.16724807 -1.5303887 -0.97050647 -515.91121 0 1069300 -515.91121 -515.91121 -0.14196442 -0.048276698 -0.38403544 0.006418869 -515.91121 0 1069375 -515.91121 -515.91121 0.049171584 0.13268393 0.017085907 -0.0022550889 -515.91121 0 Loop time of 0.886119 on 1 procs for 651 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.910996402 -515.91120827 -515.91120827 Force two-norm initial, final = 0.482146 0.000116058 Force max component initial, final = 0.366917 0.000104815 Final line search alpha, max atom move = 1 0.000104815 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76662 | 0.76662 | 0.76662 | 0.0 | 86.51 Neigh | 0.012785 | 0.012785 | 0.012785 | 0.0 | 1.44 Comm | 0.025381 | 0.025381 | 0.025381 | 0.0 | 2.86 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.08 Other | | 0.08042 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069375 -515.86703 -515.86703 77.448575 -498.66262 309.04075 421.96759 -515.86703 0 1069400 -515.86776 -515.86776 -14.068906 27.432369 -46.168192 -23.470895 -515.86776 0 1069500 -515.8678 -515.8678 3.4144629 -3.7149572 0.32576086 13.632585 -515.8678 0 1069600 -515.8678 -515.8678 -0.24740035 -0.030523446 -0.30128741 -0.41039018 -515.8678 0 1069700 -515.8678 -515.8678 0.036048603 -0.055063352 0.083590404 0.079618757 -515.8678 0 1069800 -515.8678 -515.8678 0.0029841185 -0.019610314 0.014192163 0.014370507 -515.8678 0 1069900 -515.8678 -515.8678 0.0016876084 0.00015793668 -0.00045002688 0.0053549154 -515.8678 0 1070000 -515.8678 -515.8678 0.00023727067 -0.0005919349 -0.00066055821 0.0019643051 -515.8678 0 1070069 -515.8678 -515.8678 0.00063954745 5.521382e-06 0.0010400296 0.00087309133 -515.8678 0 Loop time of 0.97171 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.867034176 -515.867801243 -515.867801243 Force two-norm initial, final = 0.583776 1.08785e-06 Force max component initial, final = 0.393833 8.21314e-07 Final line search alpha, max atom move = 1 8.21314e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83248 | 0.83248 | 0.83248 | 0.0 | 85.67 Neigh | 0.022627 | 0.022627 | 0.022627 | 0.0 | 2.33 Comm | 0.028335 | 0.028335 | 0.028335 | 0.0 | 2.92 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.08 Other | | 0.0873 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070069 -515.8067 -515.8067 61.452548 -563.69379 209.34222 538.70921 -515.8067 0 1070100 -515.80787 -515.80787 -75.192829 -5.1196313 -75.56114 -144.89772 -515.80787 0 1070200 -515.80793 -515.80793 -1.6577596 -1.7642362 -1.8080322 -1.4010102 -515.80793 0 1070300 -515.80793 -515.80793 -0.29066326 -0.45020405 -0.13941568 -0.28237006 -515.80793 0 1070400 -515.80793 -515.80793 -0.00041213969 -0.00055508842 -0.00042780603 -0.00025352462 -515.80793 0 1070500 -515.80793 -515.80793 -2.1880437e-07 -2.1423978e-07 -2.5225374e-07 -1.8991958e-07 -515.80793 0 1070600 -515.80793 -515.80793 1.8257958e-09 4.2447912e-08 7.3399672e-08 -1.103702e-07 -515.80793 0 1070644 -515.80793 -515.80793 7.9799677e-09 2.3042563e-08 8.4988309e-09 -7.6014906e-09 -515.80793 0 Loop time of 0.809767 on 1 procs for 575 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.806696181 -515.807933937 -515.807933937 Force two-norm initial, final = 0.657951 2.47716e-11 Force max component initial, final = 0.445224 1.82056e-11 Final line search alpha, max atom move = 1 1.82056e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67906 | 0.67906 | 0.67906 | 0.0 | 83.86 Neigh | 0.034116 | 0.034116 | 0.034116 | 0.0 | 4.21 Comm | 0.024426 | 0.024426 | 0.024426 | 0.0 | 3.02 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.08 Other | | 0.07137 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070644 -515.74024 -515.74024 123.82494 -449.12724 194.54572 626.05634 -515.74024 0 1070700 -515.74177 -515.74177 -3.9633628 -4.7929492 4.4396639 -11.536803 -515.74177 0 1070800 -515.7418 -515.7418 -1.0751784 -0.94247609 -1.0802966 -1.2027627 -515.7418 0 1070900 -515.7418 -515.7418 -0.016984786 0.1778013 -0.61500543 0.38624976 -515.7418 0 1071000 -515.7418 -515.7418 -0.0049477523 -0.010417351 0.010458595 -0.014884501 -515.7418 0 1071100 -515.7418 -515.7418 5.5253316e-06 -7.3463857e-06 1.6128975e-05 7.7934056e-06 -515.7418 0 1071200 -515.7418 -515.7418 9.101918e-09 1.7740723e-07 2.1515331e-08 -1.7161681e-07 -515.7418 0 1071232 -515.7418 -515.7418 6.1769392e-09 -5.2992696e-09 3.72661e-09 2.0103477e-08 -515.7418 0 Loop time of 0.80965 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.740243417 -515.741796728 -515.741796728 Force two-norm initial, final = 0.65416 3.08128e-11 Force max component initial, final = 0.494515 1.58777e-11 Final line search alpha, max atom move = 1 1.58777e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69017 | 0.69017 | 0.69017 | 0.0 | 85.24 Neigh | 0.018378 | 0.018378 | 0.018378 | 0.0 | 2.27 Comm | 0.023321 | 0.023321 | 0.023321 | 0.0 | 2.88 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.03 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.09 Other | | 0.07685 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071232 -515.675 -515.675 121.28232 -480.81262 192.71615 651.94343 -515.675 0 1071300 -515.67652 -515.67652 8.6505828 13.639791 10.971617 1.3403402 -515.67652 0 1071400 -515.67652 -515.67652 -0.65369659 -1.7497936 0.61745444 -0.82875064 -515.67652 0 1071500 -515.67652 -515.67652 -0.56228054 -1.5052884 -1.3626835 1.1811303 -515.67652 0 1071600 -515.67652 -515.67652 0.91305085 -0.78148086 0.92391657 2.5967169 -515.67652 0 1071700 -515.67652 -515.67652 0.0029262811 -0.016133307 -0.04039674 0.065308891 -515.67652 0 1071800 -515.67652 -515.67652 -5.3913693e-05 -0.00014982429 -3.3557248e-05 2.1640456e-05 -515.67652 0 1071900 -515.67652 -515.67652 -2.7704757e-05 -5.1950277e-05 -9.5185112e-06 -2.1645484e-05 -515.67652 0 1072000 -515.67652 -515.67652 7.5777312e-09 -5.3612772e-09 -3.6208334e-09 3.1715304e-08 -515.67652 0 1072021 -515.67652 -515.67652 2.2189367e-10 5.2860082e-09 -1.6779749e-08 1.2159422e-08 -515.67652 0 Loop time of 1.08137 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.675000452 -515.676524158 -515.676524158 Force two-norm initial, final = 0.681804 1.82789e-11 Force max component initial, final = 0.515016 1.32558e-11 Final line search alpha, max atom move = 1 1.32558e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92782 | 0.92782 | 0.92782 | 0.0 | 85.80 Neigh | 0.023686 | 0.023686 | 0.023686 | 0.0 | 2.19 Comm | 0.031436 | 0.031436 | 0.031436 | 0.0 | 2.91 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.08 Other | | 0.09734 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072021 -515.61485 -515.61485 130.51775 -401.67017 178.57216 614.65127 -515.61485 0 1072100 -515.61607 -515.61607 -4.0723036 8.0388575 -34.177992 13.922223 -515.61607 0 1072200 -515.61609 -515.61609 2.9714088 3.4236644 0.35171087 5.1388512 -515.61609 0 1072300 -515.61609 -515.61609 -0.47568207 -0.83887871 1.5299653 -2.1181328 -515.61609 0 1072400 -515.61609 -515.61609 0.219098 -0.082410909 -0.2325255 0.9722304 -515.61609 0 1072500 -515.61609 -515.61609 0.00026503413 -0.0020759786 -0.0023367804 0.0052078615 -515.61609 0 1072600 -515.61609 -515.61609 -0.00061195034 -0.0015061755 0.00022331641 -0.00055299189 -515.61609 0 1072604 -515.61609 -515.61609 0.00053277383 0.00036117998 0.00060638112 0.0006307604 -515.61609 0 Loop time of 0.858029 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.614852627 -515.616092883 -515.616092883 Force two-norm initial, final = 0.617887 7.57712e-07 Force max component initial, final = 0.485606 4.98281e-07 Final line search alpha, max atom move = 1 4.98281e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69547 | 0.69547 | 0.69547 | 0.0 | 81.05 Neigh | 0.060216 | 0.060216 | 0.060216 | 0.0 | 7.02 Comm | 0.026596 | 0.026596 | 0.026596 | 0.0 | 3.10 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.08 Other | | 0.07494 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072604 -515.56376 -515.56376 143.32633 -254.68169 149.81372 534.84697 -515.56376 0 1072700 -515.56459 -515.56459 -1.653321 4.0201669 -2.74163 -6.2384998 -515.56459 0 1072800 -515.5646 -515.5646 0.65838815 -0.050231736 -0.60674857 2.6321447 -515.5646 0 1072900 -515.5646 -515.5646 -0.099490981 -0.014787248 -0.22786217 -0.055823525 -515.5646 0 1072963 -515.5646 -515.5646 -0.056474353 -0.0079802196 -0.19629842 0.034855579 -515.5646 0 Loop time of 0.512107 on 1 procs for 359 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.563755533 -515.56459577 -515.56459577 Force two-norm initial, final = 0.499479 0.000196162 Force max component initial, final = 0.422602 0.000155114 Final line search alpha, max atom move = 1 0.000155114 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42389 | 0.42389 | 0.42389 | 0.0 | 82.77 Neigh | 0.027854 | 0.027854 | 0.027854 | 0.0 | 5.44 Comm | 0.015483 | 0.015483 | 0.015483 | 0.0 | 3.02 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.08 Other | | 0.04432 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072963 -515.52523 -515.52523 100.32679 -178.52206 62.244934 417.25749 -515.52523 0 1073000 -515.52561 -515.52561 -4.8128481 -8.5412895 -4.294112 -1.6031428 -515.52561 0 1073100 -515.52564 -515.52564 -3.2281943 -2.8492368 -3.59795 -3.237396 -515.52564 0 1073200 -515.52564 -515.52564 -1.4698553 -0.74664402 -0.4173823 -3.2455395 -515.52564 0 1073300 -515.52564 -515.52564 -0.065324237 -0.83188601 0.013778332 0.62213496 -515.52564 0 1073400 -515.52564 -515.52564 0.067168884 0.035445848 0.077422245 0.088638558 -515.52564 0 1073500 -515.52564 -515.52564 0.00097280334 0.00077005371 -0.00065266566 0.002801022 -515.52564 0 1073600 -515.52564 -515.52564 -6.98407e-05 -0.00012993734 -0.00010687418 2.7289418e-05 -515.52564 0 1073700 -515.52564 -515.52564 1.1975284e-06 6.4134081e-06 -4.749264e-06 1.9284409e-06 -515.52564 0 1073800 -515.52564 -515.52564 -2.8264255e-08 -7.6197941e-08 -1.1738435e-08 3.143611e-09 -515.52564 0 1073829 -515.52564 -515.52564 1.0466399e-09 -2.3046674e-09 7.0763661e-09 -1.631779e-09 -515.52564 0 Loop time of 1.18365 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.525228618 -515.525640631 -515.525640631 Force two-norm initial, final = 0.371712 9.20015e-12 Force max component initial, final = 0.329727 5.59231e-12 Final line search alpha, max atom move = 1 5.59231e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0158 | 1.0158 | 1.0158 | 0.0 | 85.82 Neigh | 0.0243 | 0.0243 | 0.0243 | 0.0 | 2.05 Comm | 0.034433 | 0.034433 | 0.034433 | 0.0 | 2.91 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.08 Other | | 0.1079 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 35 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073829 -515.50127 -515.50127 112.44855 -17.831961 39.840492 315.33713 -515.50127 0 1073900 -515.50142 -515.50142 -18.689064 -15.081222 -29.36938 -11.616589 -515.50142 0 1074000 -515.50142 -515.50142 -0.14287923 -0.59030535 -0.74048137 0.90214903 -515.50142 0 1074100 -515.50142 -515.50142 -0.090949591 -0.25703046 0.0017689489 -0.017587263 -515.50142 0 1074200 -515.50142 -515.50142 0.05042372 -0.0078058514 0.026165993 0.13291102 -515.50142 0 1074300 -515.50142 -515.50142 -0.00033412395 -0.00040272234 -0.00027216674 -0.00032748276 -515.50142 0 1074400 -515.50142 -515.50142 4.2747004e-08 5.1367022e-08 -2.2827429e-08 9.9701419e-08 -515.50142 0 1074500 -515.50142 -515.50142 -2.0808878e-08 -1.6916469e-08 -2.3340488e-08 -2.2169678e-08 -515.50142 0 1074535 -515.50142 -515.50142 2.2245946e-09 4.0720754e-09 1.0490853e-09 1.5526231e-09 -515.50142 0 Loop time of 0.956871 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.501269019 -515.501422546 -515.501422546 Force two-norm initial, final = 0.25524 4.49733e-12 Force max component initial, final = 0.249207 3.2184e-12 Final line search alpha, max atom move = 1 3.2184e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82612 | 0.82612 | 0.82612 | 0.0 | 86.34 Neigh | 0.01442 | 0.01442 | 0.01442 | 0.0 | 1.51 Comm | 0.027793 | 0.027793 | 0.027793 | 0.0 | 2.90 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.09 Other | | 0.08756 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074535 -515.49232 -515.49232 124.95504 157.04827 35.429659 182.3872 -515.49232 0 1074600 -515.49236 -515.49236 -0.82501717 -0.65336419 -1.941931 0.12024368 -515.49236 0 1074700 -515.49236 -515.49236 -0.14505717 -1.0409023 -1.6943904 2.3001212 -515.49236 0 1074800 -515.49236 -515.49236 -0.064455934 -0.22618961 0.16966896 -0.13684716 -515.49236 0 1074900 -515.49236 -515.49236 -0.15673489 -0.22858242 -0.25600386 0.014381617 -515.49236 0 1074917 -515.49236 -515.49236 8.7563544e-05 0.0033520551 -0.0023925427 -0.00069682177 -515.49236 0 Loop time of 0.524415 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.492321333 -515.49235789 -515.49235789 Force two-norm initial, final = 0.19301 7.90483e-06 Force max component initial, final = 0.144149 2.64936e-06 Final line search alpha, max atom move = 1 2.64936e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45418 | 0.45418 | 0.45418 | 0.0 | 86.61 Neigh | 0.0067337 | 0.0067337 | 0.0067337 | 0.0 | 1.28 Comm | 0.01509 | 0.01509 | 0.01509 | 0.0 | 2.88 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.08 Other | | 0.04786 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074917 -515.49802 -515.49802 99.728846 285.19211 -7.3608036 21.355237 -515.49802 0 1075000 -515.49814 -515.49814 -2.3066353 3.0292123 -13.97023 4.0211121 -515.49814 0 1075100 -515.49814 -515.49814 0.93268074 0.92833899 0.48871109 1.3809921 -515.49814 0 1075200 -515.49814 -515.49814 -0.31595154 -0.90013319 -0.98600885 0.93828743 -515.49814 0 1075300 -515.49814 -515.49814 0.57262457 0.81557507 -0.92350429 1.8258029 -515.49814 0 1075400 -515.49814 -515.49814 1.0624034 0.89909361 1.089538 1.1985787 -515.49814 0 1075500 -515.49814 -515.49814 0.12004687 -0.40588681 -0.31051166 1.0765391 -515.49814 0 1075600 -515.49814 -515.49814 -0.0096350048 -0.015107425 0.0049955939 -0.018793183 -515.49814 0 1075700 -515.49814 -515.49814 0.0004084655 -0.0104419 0.0078339992 0.0038332969 -515.49814 0 1075766 -515.49814 -515.49814 -0.00010628461 -0.00010077459 1.5501511e-06 -0.00021962939 -515.49814 0 Loop time of 1.14696 on 1 procs for 849 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.498023483 -515.498143826 -515.498143826 Force two-norm initial, final = 0.232036 5.91247e-07 Force max component initial, final = 0.225418 1.73608e-07 Final line search alpha, max atom move = 1 1.73608e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99726 | 0.99726 | 0.99726 | 0.0 | 86.95 Neigh | 0.010817 | 0.010817 | 0.010817 | 0.0 | 0.94 Comm | 0.032722 | 0.032722 | 0.032722 | 0.0 | 2.85 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.09 Other | | 0.105 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075766 -515.51899 -515.51899 -61.071999 248.46696 -135.85545 -295.82751 -515.51899 0 1075800 -515.5195 -515.5195 16.719646 19.88594 10.697135 19.575864 -515.5195 0 1075900 -515.51953 -515.51953 -5.3940281 -17.884398 6.8532408 -5.1509271 -515.51953 0 1076000 -515.51954 -515.51954 0.059794553 0.69133249 0.36751355 -0.87946238 -515.51954 0 1076100 -515.51954 -515.51954 0.068759095 0.00570712 0.14247155 0.058098616 -515.51954 0 1076200 -515.51954 -515.51954 -0.00030861473 -0.00031369211 -0.00033071676 -0.00028143531 -515.51954 0 1076300 -515.51954 -515.51954 4.1964615e-09 1.7838629e-09 -3.4651943e-08 4.5457464e-08 -515.51954 0 1076400 -515.51954 -515.51954 2.4561998e-08 6.4440438e-08 -3.0077558e-09 1.2253312e-08 -515.51954 0 1076500 -515.51954 -515.51954 8.9345051e-09 4.726686e-09 1.2929686e-08 9.1471431e-09 -515.51954 0 1076537 -515.51954 -515.51954 1.6328736e-08 1.1571235e-08 9.8449875e-09 2.7569984e-08 -515.51954 0 Loop time of 1.06671 on 1 procs for 771 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.518993386 -515.519535167 -515.519535167 Force two-norm initial, final = 0.339346 2.55016e-11 Force max component initial, final = 0.233829 2.1793e-11 Final line search alpha, max atom move = 1 2.1793e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91986 | 0.91986 | 0.91986 | 0.0 | 86.23 Neigh | 0.016258 | 0.016258 | 0.016258 | 0.0 | 1.52 Comm | 0.031164 | 0.031164 | 0.031164 | 0.0 | 2.92 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.09 Other | | 0.09829 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076537 -515.55454 -515.55454 -161.99156 276.79095 -194.25201 -568.51364 -515.55454 0 1076600 -515.5557 -515.5557 -0.36759089 -17.808548 21.794923 -5.0891477 -515.5557 0 1076700 -515.55573 -515.55573 4.0471044 5.3095286 -1.5619315 8.3937162 -515.55573 0 1076800 -515.55573 -515.55573 -0.12677181 -0.041635907 -0.26075779 -0.077921733 -515.55573 0 1076900 -515.55573 -515.55573 0.0063720369 -0.021920041 0.034232233 0.0068039193 -515.55573 0 1077000 -515.55573 -515.55573 -1.6955678e-06 -3.1036598e-07 4.0921265e-07 -5.1855502e-06 -515.55573 0 1077085 -515.55573 -515.55573 3.5205568e-08 -3.354076e-09 4.145868e-08 6.75121e-08 -515.55573 0 Loop time of 0.741295 on 1 procs for 548 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.554539502 -515.555730007 -515.555730007 Force two-norm initial, final = 0.541717 7.06642e-11 Force max component initial, final = 0.449329 5.33625e-11 Final line search alpha, max atom move = 1 5.33625e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61995 | 0.61995 | 0.61995 | 0.0 | 83.63 Neigh | 0.032669 | 0.032669 | 0.032669 | 0.0 | 4.41 Comm | 0.022356 | 0.022356 | 0.022356 | 0.0 | 3.02 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.09 Other | | 0.0655 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 51 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077085 -515.60182 -515.60182 -119.83512 434.93125 -210.54741 -583.88922 -515.60182 0 1077100 -515.60302 -515.60302 -7.4739439 5.6760905 29.162178 -57.2601 -515.60302 0 1077200 -515.60327 -515.60327 -2.2266824 -4.7739259 -1.7409614 -0.16516007 -515.60327 0 1077300 -515.60327 -515.60327 1.3004793 3.2727206 -0.32647764 0.95519498 -515.60327 0 1077400 -515.60327 -515.60327 1.4138165 2.462888 -0.83946 2.6180216 -515.60327 0 1077500 -515.60327 -515.60327 -0.021557775 0.010563931 -0.13303585 0.057798592 -515.60327 0 1077535 -515.60327 -515.60327 0.070461184 0.080667356 0.063955458 0.06676074 -515.60327 0 Loop time of 0.65095 on 1 procs for 450 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.601819997 -515.603272351 -515.603272351 Force two-norm initial, final = 0.620521 9.75585e-05 Force max component initial, final = 0.461402 6.37239e-05 Final line search alpha, max atom move = 1 6.37239e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53981 | 0.53981 | 0.53981 | 0.0 | 82.93 Neigh | 0.033402 | 0.033402 | 0.033402 | 0.0 | 5.13 Comm | 0.019684 | 0.019684 | 0.019684 | 0.0 | 3.02 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.08 Other | | 0.05742 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077535 -515.65523 -515.65523 -167.0018 361.94719 -241.67493 -621.27766 -515.65523 0 1077600 -515.65689 -515.65689 -14.790149 -21.778483 -21.240343 -1.3516196 -515.65689 0 1077700 -515.65691 -515.65691 -1.4022151 -1.2116786 -1.5594232 -1.4355435 -515.65691 0 1077800 -515.65691 -515.65691 -0.8232511 -1.3402945 -1.6037338 0.47427501 -515.65691 0 1077900 -515.65692 -515.65692 -0.27208508 -0.19721765 -0.37371559 -0.24532199 -515.65692 0 1078000 -515.65692 -515.65692 0.00087726642 -0.0018362309 0.0022327398 0.0022352903 -515.65692 0 1078059 -515.65692 -515.65692 -0.00032687063 -0.00067214585 -0.00028494903 -2.3517002e-05 -515.65692 0 Loop time of 0.726759 on 1 procs for 524 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.655232161 -515.656915127 -515.656915127 Force two-norm initial, final = 0.624764 1.33054e-06 Force max component initial, final = 0.490877 5.30886e-07 Final line search alpha, max atom move = 1 5.30886e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60696 | 0.60696 | 0.60696 | 0.0 | 83.52 Neigh | 0.033063 | 0.033063 | 0.033063 | 0.0 | 4.55 Comm | 0.021858 | 0.021858 | 0.021858 | 0.0 | 3.01 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.09 Other | | 0.06413 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078059 -515.70857 -515.70857 -135.10941 471.46981 -258.07541 -618.72262 -515.70857 0 1078100 -515.71008 -515.71008 -18.27091 -40.638863 15.295285 -29.469151 -515.71008 0 1078200 -515.71017 -515.71017 -5.1403234 -5.5902471 -2.8765756 -6.9541474 -515.71017 0 1078300 -515.71017 -515.71017 -0.36559868 0.54260715 -1.7982294 0.15882618 -515.71017 0 1078400 -515.71018 -515.71018 0.6551335 0.47015689 0.56644647 0.92879714 -515.71018 0 1078500 -515.71018 -515.71018 -0.0035017605 0.0070046366 -0.0015334218 -0.015976496 -515.71018 0 1078598 -515.71018 -515.71018 -3.7202281e-07 -8.3658494e-07 -6.7055978e-07 3.9107628e-07 -515.71018 0 Loop time of 0.740836 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.708567463 -515.710175231 -515.710175231 Force two-norm initial, final = 0.668483 1.88165e-09 Force max component initial, final = 0.488777 6.60618e-10 Final line search alpha, max atom move = 1 6.60618e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61457 | 0.61457 | 0.61457 | 0.0 | 82.96 Neigh | 0.038623 | 0.038623 | 0.038623 | 0.0 | 5.21 Comm | 0.022333 | 0.022333 | 0.022333 | 0.0 | 3.01 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.08 Other | | 0.06456 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078598 -515.75381 -515.75381 -111.32967 487.81838 -287.93731 -533.87008 -515.75381 0 1078600 -515.75394 -515.75394 -80.010632 -128.1248 -89.809129 -22.097968 -515.75394 0 1078700 -515.75495 -515.75495 1.754278 0.1048388 -5.0159973 10.173992 -515.75495 0 1078800 -515.75496 -515.75496 1.0540773 2.9800981 0.60439472 -0.42226106 -515.75496 0 1078900 -515.75496 -515.75496 0.26716607 0.17419585 0.41732729 0.20997506 -515.75496 0 1079000 -515.75496 -515.75496 0.017595466 -0.21745014 -0.17263124 0.44286778 -515.75496 0 1079100 -515.75496 -515.75496 -0.047377086 -0.0034318653 -0.09316485 -0.045534543 -515.75496 0 1079200 -515.75496 -515.75496 -0.043676453 -0.080132769 0.061470554 -0.11236715 -515.75496 0 1079300 -515.75496 -515.75496 0.036416289 0.043444389 -0.0053395271 0.071144005 -515.75496 0 1079400 -515.75496 -515.75496 3.9566097e-06 2.6172656e-05 -1.1287021e-05 -3.0158062e-06 -515.75496 0 1079500 -515.75496 -515.75496 4.0527702e-08 1.3951081e-07 2.2026139e-07 -2.381891e-07 -515.75496 0 1079600 -515.75496 -515.75496 4.0087027e-09 1.1161528e-09 6.4608457e-09 4.4491098e-09 -515.75496 0 1079630 -515.75496 -515.75496 4.313878e-09 -3.2819502e-09 1.124259e-08 4.9809941e-09 -515.75496 0 Loop time of 1.38217 on 1 procs for 1032 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.75381342 -515.754955779 -515.754955779 Force two-norm initial, final = 0.629559 1.04551e-11 Force max component initial, final = 0.421677 8.87991e-12 Final line search alpha, max atom move = 1 8.87991e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1833 | 1.1833 | 1.1833 | 0.0 | 85.61 Neigh | 0.032353 | 0.032353 | 0.032353 | 0.0 | 2.34 Comm | 0.040182 | 0.040182 | 0.040182 | 0.0 | 2.91 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.09 Other | | 0.1248 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079630 -515.7815 -515.7815 -69.253061 405.88028 -323.74642 -289.89304 -515.7815 0 1079700 -515.78195 -515.78195 4.8501683 9.9292528 9.5337853 -4.9125332 -515.78195 0 1079800 -515.78196 -515.78196 4.1541587 4.1184187 3.3715148 4.9725426 -515.78196 0 1079900 -515.78196 -515.78196 0.49118188 1.7688439 2.0430178 -2.3383161 -515.78196 0 1080000 -515.78196 -515.78196 -1.2325872 -0.8430093 -1.1941883 -1.660564 -515.78196 0 1080100 -515.78196 -515.78196 0.002469069 -0.25479501 -0.033285301 0.29548752 -515.78196 0 1080200 -515.78196 -515.78196 -0.0071404692 -0.010111017 0.023084485 -0.034394875 -515.78196 0 1080300 -515.78196 -515.78196 -0.003302329 -0.0027917519 -0.003604335 -0.0035109002 -515.78196 0 1080400 -515.78196 -515.78196 4.646498e-06 -0.0001446601 0.00015204958 6.5500096e-06 -515.78196 0 1080475 -515.78196 -515.78196 -2.1151287e-07 -3.1095537e-07 -1.2050491e-07 -2.0307832e-07 -515.78196 0 Loop time of 1.16013 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.781503069 -515.781961912 -515.781961912 Force two-norm initial, final = 0.476598 3.53503e-10 Force max component initial, final = 0.320539 2.45498e-10 Final line search alpha, max atom move = 1 2.45498e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99542 | 0.99542 | 0.99542 | 0.0 | 85.80 Neigh | 0.02304 | 0.02304 | 0.02304 | 0.0 | 1.99 Comm | 0.033837 | 0.033837 | 0.033837 | 0.0 | 2.92 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.09 Other | | 0.1066 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080475 -515.78201 -515.78201 14.436242 308.2306 -309.89578 44.973899 -515.78201 0 1080500 -515.78207 -515.78207 -0.63600962 -0.16341937 -1.2391409 -0.50546864 -515.78207 0 1080600 -515.78208 -515.78208 3.2937661 2.7678977 6.0283055 1.0850951 -515.78208 0 1080700 -515.78208 -515.78208 -0.30749068 -0.56652675 -0.18231684 -0.17362844 -515.78208 0 1080800 -515.78208 -515.78208 0.00084598733 0.0013229116 0.00064127086 0.00057377956 -515.78208 0 1080900 -515.78208 -515.78208 1.4436521e-06 1.4419049e-06 1.8934491e-06 9.9560231e-07 -515.78208 0 1080952 -515.78208 -515.78208 -3.2335825e-08 -4.5385762e-08 -1.0105247e-07 4.943076e-08 -515.78208 0 Loop time of 0.634313 on 1 procs for 477 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.782011256 -515.782079187 -515.782079187 Force two-norm initial, final = 0.3478 1.2988e-10 Force max component initial, final = 0.244715 7.98116e-11 Final line search alpha, max atom move = 1 7.98116e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55196 | 0.55196 | 0.55196 | 0.0 | 87.02 Neigh | 0.0057054 | 0.0057054 | 0.0057054 | 0.0 | 0.90 Comm | 0.018216 | 0.018216 | 0.018216 | 0.0 | 2.87 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.08 Other | | 0.05777 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080952 -515.74962 -515.74962 38.435741 94.495034 -379.60552 400.41771 -515.74962 0 1081000 -515.75027 -515.75027 -2.5474591 -14.97331 28.97865 -21.647717 -515.75027 0 1081100 -515.7503 -515.7503 0.49550493 -0.028480236 0.033306638 1.4816884 -515.7503 0 1081200 -515.7503 -515.7503 0.82189973 1.227832 0.46941104 0.76845617 -515.7503 0 1081300 -515.7503 -515.7503 0.18158541 0.061407467 0.19638781 0.28696095 -515.7503 0 1081400 -515.7503 -515.7503 0.00038026329 0.0052012579 -0.0044173393 0.00035687122 -515.7503 0 1081500 -515.7503 -515.7503 7.6923311e-05 -5.531077e-05 0.00028355228 2.5284239e-06 -515.7503 0 1081600 -515.7503 -515.7503 2.0001777e-06 6.7859163e-06 1.0618434e-06 -1.8472265e-06 -515.7503 0 1081617 -515.7503 -515.7503 -3.2606358e-05 -3.2781694e-05 -2.3921941e-05 -4.1115438e-05 -515.7503 0 Loop time of 0.920646 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.749618849 -515.750297565 -515.750297565 Force two-norm initial, final = 0.455001 4.88097e-08 Force max component initial, final = 0.316202 3.2464e-08 Final line search alpha, max atom move = 1 3.2464e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79044 | 0.79044 | 0.79044 | 0.0 | 85.86 Neigh | 0.0197 | 0.0197 | 0.0197 | 0.0 | 2.14 Comm | 0.026718 | 0.026718 | 0.026718 | 0.0 | 2.90 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.09 Other | | 0.08283 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081617 -515.68482 -515.68482 208.05721 79.257396 -294.95119 839.86542 -515.68482 0 1081700 -515.68734 -515.68734 -10.760098 -0.61909237 -37.372249 5.7110482 -515.68734 0 1081800 -515.68737 -515.68737 0.14205956 1.0788992 0.92788964 -1.5806102 -515.68737 0 1081900 -515.68737 -515.68737 1.0587812 1.0937351 1.3145957 0.76801273 -515.68737 0 1082000 -515.68738 -515.68738 0.067309073 0.16597606 0.0027889092 0.033162253 -515.68738 0 1082100 -515.68738 -515.68738 0.012344838 0.0041570348 0.026693865 0.0061836134 -515.68738 0 1082200 -515.68738 -515.68738 0.0049701014 0.0095525094 -0.004166142 0.0095239367 -515.68738 0 1082300 -515.68738 -515.68738 0.0005920044 0.0010039522 -0.0015311123 0.0023031733 -515.68738 0 1082400 -515.68738 -515.68738 1.8911119e-07 -2.1691101e-06 -8.4088347e-06 1.1145278e-05 -515.68738 0 1082500 -515.68738 -515.68738 3.976615e-08 2.3671861e-08 8.6262727e-08 9.3638619e-09 -515.68738 0 1082600 -515.68738 -515.68738 9.7835546e-09 8.7500025e-09 1.6370122e-08 4.230539e-09 -515.68738 0 1082601 -515.68738 -515.68738 -5.1952369e-09 4.8712663e-09 -6.5773256e-09 -1.3879651e-08 -515.68738 0 Loop time of 1.36161 on 1 procs for 984 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.684822065 -515.687375101 -515.687375101 Force two-norm initial, final = 0.738235 1.59952e-11 Force max component initial, final = 0.66327 1.09596e-11 Final line search alpha, max atom move = 1 1.09596e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.153 | 1.153 | 1.153 | 0.0 | 84.68 Neigh | 0.044413 | 0.044413 | 0.044413 | 0.0 | 3.26 Comm | 0.040447 | 0.040447 | 0.040447 | 0.0 | 2.97 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.08 Other | | 0.1224 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082601 -515.59493 -515.59493 260.82479 -58.149254 -237.36181 1077.9854 -515.59493 0 1082700 -515.59957 -515.59957 13.300401 7.2960702 5.033828 27.571303 -515.59957 0 1082800 -515.5996 -515.5996 0.27138471 -0.80907103 0.39063172 1.2325935 -515.5996 0 1082900 -515.5996 -515.5996 -0.056691652 -0.11766845 -0.06794923 0.015542723 -515.5996 0 1083000 -515.5996 -515.5996 -0.0006249773 0.018378022 -0.076694694 0.05644174 -515.5996 0 1083073 -515.5996 -515.5996 8.6580678e-05 9.2757366e-05 8.3365606e-05 8.3619062e-05 -515.5996 0 Loop time of 0.668335 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.594926586 -515.599598901 -515.599598901 Force two-norm initial, final = 0.925029 1.52881e-07 Force max component initial, final = 0.851514 7.32993e-08 Final line search alpha, max atom move = 1 7.32993e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54123 | 0.54123 | 0.54123 | 0.0 | 80.98 Neigh | 0.04862 | 0.04862 | 0.04862 | 0.0 | 7.27 Comm | 0.020934 | 0.020934 | 0.020934 | 0.0 | 3.13 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.08 Other | | 0.05692 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083073 -515.49059 -515.49059 351.23707 -97.384201 -191.27261 1342.368 -515.49059 0 1083100 -515.49689 -515.49689 63.462892 43.318392 14.690615 132.37967 -515.49689 0 1083200 -515.49759 -515.49759 5.3350833 -1.7762094 6.6189347 11.162524 -515.49759 0 1083300 -515.4976 -515.4976 0.77751224 -11.745608 8.9004964 5.177648 -515.4976 0 1083400 -515.49761 -515.49761 -1.2316647 -0.034250043 -2.786723 -0.87402096 -515.49761 0 1083500 -515.49761 -515.49761 0.13002743 0.026624131 0.23905044 0.12440773 -515.49761 0 1083600 -515.49761 -515.49761 0.19403505 0.35927347 0.068042897 0.15478878 -515.49761 0 1083700 -515.49761 -515.49761 -0.0030374104 -0.014460286 -0.011777769 0.017125824 -515.49761 0 1083800 -515.49761 -515.49761 -0.0022643966 -0.0024461278 -0.0024561168 -0.0018909452 -515.49761 0 1083887 -515.49761 -515.49761 6.0240283e-06 5.8459179e-06 4.3070307e-06 7.9191361e-06 -515.49761 0 Loop time of 1.14509 on 1 procs for 814 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.490589081 -515.497606361 -515.497606361 Force two-norm initial, final = 1.13804 1.67679e-08 Force max component initial, final = 1.06066 6.25617e-09 Final line search alpha, max atom move = 1 6.25617e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95344 | 0.95344 | 0.95344 | 0.0 | 83.26 Neigh | 0.055006 | 0.055006 | 0.055006 | 0.0 | 4.80 Comm | 0.034725 | 0.034725 | 0.034725 | 0.0 | 3.03 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.08 Other | | 0.1008 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083887 -515.3822 -515.3822 396.20448 -170.29506 -150.49608 1509.4046 -515.3822 0 1083900 -515.38913 -515.38913 -165.10192 -208.34703 -379.78226 92.823519 -515.38913 0 1084000 -515.39031 -515.39031 1.7004768 -5.6744274 -4.5810634 15.356921 -515.39031 0 1084100 -515.39035 -515.39035 0.58678657 -2.3905125 3.0454188 1.1054535 -515.39035 0 1084200 -515.39035 -515.39035 2.0971934 0.64696769 3.1244981 2.5201142 -515.39035 0 1084300 -515.39035 -515.39035 0.11197565 -0.026271167 -0.57981379 0.94201189 -515.39035 0 1084400 -515.39035 -515.39035 -0.99557858 -2.0801123 -0.004185867 -0.90243757 -515.39035 0 1084500 -515.39035 -515.39035 -0.28679409 -0.050921082 -0.53045254 -0.27900866 -515.39035 0 1084600 -515.39035 -515.39035 -0.016023981 -0.030769443 -0.0030368048 -0.014265695 -515.39035 0 1084662 -515.39035 -515.39035 -5.4623002e-05 4.4073647e-05 1.2515382e-05 -0.00022045804 -515.39035 0 Loop time of 1.1039 on 1 procs for 775 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.382203357 -515.390352336 -515.390352336 Force two-norm initial, final = 1.27553 2.36532e-07 Force max component initial, final = 1.1931 1.74229e-07 Final line search alpha, max atom move = 1 1.74229e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90591 | 0.90591 | 0.90591 | 0.0 | 82.06 Neigh | 0.066289 | 0.066289 | 0.066289 | 0.0 | 6.00 Comm | 0.033969 | 0.033969 | 0.033969 | 0.0 | 3.08 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.08 Other | | 0.09664 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 105 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084662 -515.27525 -515.27525 384.76231 -234.87533 -102.72975 1491.892 -515.27525 0 1084700 -515.28275 -515.28275 44.710537 79.679005 17.525167 36.927439 -515.28275 0 1084800 -515.28317 -515.28317 -0.59518047 12.137313 -0.80434864 -13.118506 -515.28317 0 1084900 -515.28318 -515.28318 4.5222803 2.6095489 5.3470315 5.6102606 -515.28318 0 1085000 -515.28318 -515.28318 0.22184618 0.9195086 -0.62240534 0.36843529 -515.28318 0 1085100 -515.28318 -515.28318 0.01162469 -0.034896047 0.0067050826 0.063065034 -515.28318 0 1085200 -515.28318 -515.28318 0.0073918014 -0.0023481199 -0.02994511 0.054468634 -515.28318 0 1085300 -515.28318 -515.28318 0.0021407751 0.0037597979 -0.010328785 0.012991312 -515.28318 0 1085400 -515.28318 -515.28318 -0.0011314078 -0.00099645323 -0.0013220818 -0.0010756884 -515.28318 0 1085500 -515.28318 -515.28318 -6.0777538e-10 -3.2537726e-09 4.13405e-08 -3.9910053e-08 -515.28318 0 1085593 -515.28318 -515.28318 1.9454441e-08 1.7329929e-08 3.5332574e-08 5.700821e-09 -515.28318 0 Loop time of 1.28223 on 1 procs for 931 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.275246783 -515.283178602 -515.283178602 Force two-norm initial, final = 1.2694 3.16376e-11 Force max component initial, final = 1.17969 2.79473e-11 Final line search alpha, max atom move = 1 2.79473e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0871 | 1.0871 | 1.0871 | 0.0 | 84.78 Neigh | 0.039447 | 0.039447 | 0.039447 | 0.0 | 3.08 Comm | 0.037944 | 0.037944 | 0.037944 | 0.0 | 2.96 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.09 Other | | 0.1165 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085593 -515.17466 -515.17466 476.54659 -109.06294 -24.153359 1562.8561 -515.17466 0 1085600 -515.18051 -515.18051 -40.517226 -86.265488 -107.75862 72.472427 -515.18051 0 1085700 -515.18277 -515.18277 19.967809 -0.083844273 52.646738 7.3405318 -515.18277 0 1085800 -515.18278 -515.18278 1.4421308 0.035267566 2.2264303 2.0646944 -515.18278 0 1085900 -515.18279 -515.18279 -1.0706306 0.39153496 -1.5471153 -2.0563113 -515.18279 0 1086000 -515.18279 -515.18279 -1.2226916 -0.64913829 -1.12282 -1.8961164 -515.18279 0 1086100 -515.18279 -515.18279 0.13113224 0.086139401 0.20109785 0.10615947 -515.18279 0 1086140 -515.18279 -515.18279 -0.13762882 -0.056433015 -0.20558398 -0.15086946 -515.18279 0 Loop time of 0.782869 on 1 procs for 547 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.174658434 -515.182785619 -515.182785619 Force two-norm initial, final = 1.30886 0.000209913 Force max component initial, final = 1.23622 0.000162678 Final line search alpha, max atom move = 1 0.000162678 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64552 | 0.64552 | 0.64552 | 0.0 | 82.46 Neigh | 0.043458 | 0.043458 | 0.043458 | 0.0 | 5.55 Comm | 0.024068 | 0.024068 | 0.024068 | 0.0 | 3.07 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.09 Other | | 0.06901 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25061 ave 25061 max 25061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25061 Ave neighs/atom = 216.043 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086140 -515.20951 -515.20951 -202.96413 -43.389083 -36.018898 -529.4844 -515.20951 0 1086200 -515.21018 -515.21018 -0.8658266 -32.052358 13.749241 15.705637 -515.21018 0 1086300 -515.2102 -515.2102 -0.068347102 0.11161655 0.03734628 -0.35400414 -515.2102 0 1086400 -515.2102 -515.2102 0.063124499 -0.11723533 0.09737216 0.20923666 -515.2102 0 1086500 -515.2102 -515.2102 -0.0082474272 -0.029032861 -0.016430341 0.020720919 -515.2102 0 1086600 -515.2102 -515.2102 3.4026083e-05 2.2946412e-05 -2.446721e-05 0.00010359905 -515.2102 0 1086700 -515.2102 -515.2102 1.3251062e-06 4.5847887e-07 1.5997786e-06 1.9170612e-06 -515.2102 0 1086740 -515.2102 -515.2102 -4.8771776e-09 -4.3459279e-08 1.7625243e-08 1.1202503e-08 -515.2102 0 Loop time of 0.844926 on 1 procs for 600 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.209507145 -515.210200428 -515.210200428 Force two-norm initial, final = 0.434102 6.86031e-11 Force max component initial, final = 0.418992 3.43839e-11 Final line search alpha, max atom move = 1 3.43839e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70685 | 0.70685 | 0.70685 | 0.0 | 83.66 Neigh | 0.036264 | 0.036264 | 0.036264 | 0.0 | 4.29 Comm | 0.025499 | 0.025499 | 0.025499 | 0.0 | 3.02 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.08 Other | | 0.0755 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086740 -515.11364 -515.11364 427.44279 -202.19056 20.39469 1464.1242 -515.11364 0 1086800 -515.12049 -515.12049 75.845658 71.077155 132.62676 23.833058 -515.12049 0 1086900 -515.12058 -515.12058 8.0834105 5.2637717 12.284006 6.7024542 -515.12058 0 1087000 -515.12058 -515.12058 -0.24483491 -0.21438155 -0.54026778 0.020144594 -515.12058 0 1087100 -515.12058 -515.12058 0.0044607045 0.013708189 0.0082811795 -0.0086072549 -515.12058 0 1087200 -515.12058 -515.12058 0.00027771733 -7.2988633e-05 0.00037954649 0.00052659413 -515.12058 0 1087300 -515.12058 -515.12058 -1.1958339e-08 -2.6439442e-08 -2.7546829e-08 1.8111253e-08 -515.12058 0 1087388 -515.12058 -515.12058 1.1480472e-08 2.0949614e-08 8.5741529e-09 4.9176476e-09 -515.12058 0 Loop time of 0.927924 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.113641195 -515.120583603 -515.120583603 Force two-norm initial, final = 1.2308 2.05003e-11 Force max component initial, final = 1.1584 1.65838e-11 Final line search alpha, max atom move = 1 1.65838e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76751 | 0.76751 | 0.76751 | 0.0 | 82.71 Neigh | 0.049001 | 0.049001 | 0.049001 | 0.0 | 5.28 Comm | 0.028247 | 0.028247 | 0.028247 | 0.0 | 3.04 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.08 Other | | 0.08225 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087388 -515.03823 -515.03823 377.86662 -232.17145 28.814453 1336.9568 -515.03823 0 1087400 -515.0428 -515.0428 -47.293408 -102.76362 -30.921514 -8.1950897 -515.0428 0 1087500 -515.04388 -515.04388 -17.535976 -10.931462 -51.18139 9.504925 -515.04388 0 1087600 -515.0439 -515.0439 2.3988882 2.7101987 -2.3956412 6.8821072 -515.0439 0 1087700 -515.0439 -515.0439 0.67551753 3.6814985 0.20569144 -1.8606374 -515.0439 0 1087800 -515.0439 -515.0439 -0.45725759 -0.73172912 0.29724731 -0.93729096 -515.0439 0 1087900 -515.0439 -515.0439 0.1228132 0.19516804 0.05700695 0.11626461 -515.0439 0 1088000 -515.0439 -515.0439 0.031088512 -0.0065695703 0.050577006 0.049258099 -515.0439 0 1088100 -515.0439 -515.0439 0.0007083188 0.013228056 0.011166273 -0.022269373 -515.0439 0 1088200 -515.0439 -515.0439 -0.0171399 -0.017973947 -0.0090246456 -0.024421106 -515.0439 0 1088300 -515.0439 -515.0439 -3.3018432e-05 -0.0022157619 -0.00074593208 0.0028626387 -515.0439 0 1088400 -515.0439 -515.0439 0.00015606372 0.00013842841 0.00021996666 0.00010979607 -515.0439 0 1088500 -515.0439 -515.0439 1.1580656e-07 2.9553124e-07 2.4296571e-07 -1.9107728e-07 -515.0439 0 1088600 -515.0439 -515.0439 7.6293914e-09 1.7397178e-09 9.455167e-09 1.1693289e-08 -515.0439 0 1088700 -515.0439 -515.0439 -2.7504508e-08 -3.9100479e-08 -1.0380781e-08 -3.3032264e-08 -515.0439 0 1088702 -515.0439 -515.0439 -1.4836889e-08 -2.1295514e-08 -9.5454515e-09 -1.3669702e-08 -515.0439 0 Loop time of 1.80158 on 1 procs for 1314 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.038231632 -515.043904524 -515.043904524 Force two-norm initial, final = 1.12716 2.72036e-11 Force max component initial, final = 1.0582 1.68634e-11 Final line search alpha, max atom move = 1 1.68634e-11 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5396 | 1.5396 | 1.5396 | 0.0 | 85.46 Neigh | 0.042642 | 0.042642 | 0.042642 | 0.0 | 2.37 Comm | 0.052933 | 0.052933 | 0.052933 | 0.0 | 2.94 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.02 Modify | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.09 Other | | 0.1645 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088702 -514.97549 -514.97549 291.31582 -305.25518 -13.139536 1192.3422 -514.97549 0 1088800 -514.97947 -514.97947 -5.8688652 -11.936756 -12.513353 6.8435134 -514.97947 0 1088900 -514.97949 -514.97949 0.42024461 0.23330056 -1.874626 2.9020592 -514.97949 0 1089000 -514.97949 -514.97949 0.082253282 0.12046567 1.6245719 -1.4982777 -514.97949 0 1089100 -514.97949 -514.97949 -0.001484296 -0.0012178919 -0.0017245916 -0.0015104044 -514.97949 0 1089200 -514.97949 -514.97949 -5.0810184e-07 -7.5642168e-07 -1.8155274e-07 -5.8633108e-07 -514.97949 0 1089300 -514.97949 -514.97949 3.4569485e-07 2.8450107e-07 3.7012595e-07 3.8245752e-07 -514.97949 0 1089400 -514.97949 -514.97949 2.1514154e-09 4.3873008e-09 -1.6479857e-09 3.7149312e-09 -514.97949 0 1089500 -514.97949 -514.97949 8.3844933e-09 1.8392358e-09 9.8830252e-09 1.3431219e-08 -514.97949 0 1089600 -514.97949 -514.97949 -2.3128057e-09 7.029922e-09 -4.0692779e-09 -9.8990612e-09 -514.97949 0 1089622 -514.97949 -514.97949 -2.5304444e-09 -3.4295345e-09 -5.48217e-09 1.3203714e-09 -514.97949 0 Loop time of 1.30071 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.975486243 -514.979487964 -514.979487964 Force two-norm initial, final = 1.01657 5.67888e-12 Force max component initial, final = 0.944059 4.34155e-12 Final line search alpha, max atom move = 1 4.34155e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.081 | 1.081 | 1.081 | 0.0 | 83.11 Neigh | 0.061869 | 0.061869 | 0.061869 | 0.0 | 4.76 Comm | 0.03976 | 0.03976 | 0.03976 | 0.0 | 3.06 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.08 Other | | 0.1168 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089622 -514.92515 -514.92515 221.14686 -212.86926 -37.776572 914.08641 -514.92515 0 1089700 -514.92759 -514.92759 3.928789 6.8784738 3.325634 1.5822593 -514.92759 0 1089800 -514.92761 -514.92761 1.6050058 0.47756182 1.0540094 3.283446 -514.92761 0 1089900 -514.92761 -514.92761 0.17698206 1.8769134 -0.52726837 -0.81869881 -514.92761 0 1090000 -514.92761 -514.92761 -0.033276412 -0.18255008 -0.20299091 0.28571176 -514.92761 0 1090100 -514.92761 -514.92761 -0.012084444 -0.016704434 0.017674817 -0.037223715 -514.92761 0 1090163 -514.92761 -514.92761 -0.0080531742 0.0066840253 -0.0096697248 -0.021173823 -514.92761 0 Loop time of 0.786085 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.925147282 -514.927613755 -514.927613755 Force two-norm initial, final = 0.779779 2.01518e-05 Force max component initial, final = 0.723919 1.67676e-05 Final line search alpha, max atom move = 1 1.67676e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64301 | 0.64301 | 0.64301 | 0.0 | 81.80 Neigh | 0.048056 | 0.048056 | 0.048056 | 0.0 | 6.11 Comm | 0.024611 | 0.024611 | 0.024611 | 0.0 | 3.13 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.08 Other | | 0.06966 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090163 -514.88678 -514.88678 136.63502 -174.24999 -66.715132 650.8702 -514.88678 0 1090200 -514.88809 -514.88809 4.2882408 -5.00653 12.610638 5.2606146 -514.88809 0 1090300 -514.88814 -514.88814 -1.6633621 -2.2861009 1.6404952 -4.3444806 -514.88814 0 1090400 -514.88814 -514.88814 -0.13771897 -0.17691897 -0.21441043 -0.021827505 -514.88814 0 1090500 -514.88814 -514.88814 -0.0025753276 -0.02885483 -0.018833348 0.039962195 -514.88814 0 1090600 -514.88814 -514.88814 2.5029213e-05 6.2432151e-05 1.2964269e-05 -3.0878072e-07 -514.88814 0 1090700 -514.88814 -514.88814 1.4924413e-07 1.3950467e-07 1.5987283e-07 1.4835489e-07 -514.88814 0 1090800 -514.88814 -514.88814 -6.32121e-09 -2.6892844e-08 4.6949698e-09 3.2342446e-09 -514.88814 0 1090900 -514.88814 -514.88814 7.542644e-10 2.4714194e-09 1.7438419e-09 -1.9524681e-09 -514.88814 0 Loop time of 1.02218 on 1 procs for 737 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.886781685 -514.888142702 -514.888142702 Force two-norm initial, final = 0.564662 3.14087e-12 Force max component initial, final = 0.515549 1.95792e-12 Final line search alpha, max atom move = 1 1.95792e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85667 | 0.85667 | 0.85667 | 0.0 | 83.81 Neigh | 0.040261 | 0.040261 | 0.040261 | 0.0 | 3.94 Comm | 0.031128 | 0.031128 | 0.031128 | 0.0 | 3.05 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.09 Other | | 0.09307 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090900 -514.86026 -514.86026 76.784833 -122.86928 -73.691081 426.91486 -514.86026 0 1091000 -514.86087 -514.86087 16.231987 18.624835 28.846365 1.224762 -514.86087 0 1091100 -514.86088 -514.86088 -1.004268 -1.1229373 -4.7295791 2.8397123 -514.86088 0 1091200 -514.86088 -514.86088 -0.30461759 -1.0134241 -0.99428207 1.0938534 -514.86088 0 1091300 -514.86088 -514.86088 -0.15902239 -0.41141792 -0.3069199 0.24127066 -514.86088 0 1091400 -514.86088 -514.86088 0.019545806 -0.047123167 -0.02622005 0.13198064 -514.86088 0 1091500 -514.86088 -514.86088 0.014505782 0.00250416 0.0072557669 0.033757418 -514.86088 0 1091600 -514.86088 -514.86088 0.0090092797 0.0080357777 0.0083160548 0.010676006 -514.86088 0 1091700 -514.86088 -514.86088 7.6928071e-06 1.1329365e-05 1.5672122e-05 -3.9230651e-06 -514.86088 0 1091800 -514.86088 -514.86088 -4.3374119e-07 -8.8059997e-07 -4.6747103e-07 4.6847422e-08 -514.86088 0 1091900 -514.86088 -514.86088 2.5993873e-09 7.4509172e-09 -2.2897494e-09 2.6369941e-09 -514.86088 0 1092000 -514.86088 -514.86088 -2.2517051e-09 -4.617301e-09 -2.0663344e-09 -7.1479673e-11 -514.86088 0 1092055 -514.86088 -514.86088 2.0233955e-09 -2.8089168e-09 5.5591158e-09 3.3199874e-09 -514.86088 0 Loop time of 1.5616 on 1 procs for 1155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.860257111 -514.860877868 -514.860877868 Force two-norm initial, final = 0.376366 5.97307e-12 Force max component initial, final = 0.338193 4.4042e-12 Final line search alpha, max atom move = 1 4.4042e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3324 | 1.3324 | 1.3324 | 0.0 | 85.32 Neigh | 0.038901 | 0.038901 | 0.038901 | 0.0 | 2.49 Comm | 0.046036 | 0.046036 | 0.046036 | 0.0 | 2.95 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.0013473 | 0.0013473 | 0.0013473 | 0.0 | 0.09 Other | | 0.1426 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092055 -514.846 -514.846 46.120035 -41.430498 -55.72105 235.51165 -514.846 0 1092100 -514.84619 -514.84619 0.67728182 3.4454359 5.0208411 -6.4344315 -514.84619 0 1092200 -514.84619 -514.84619 -2.2668955 -0.94660201 -0.66169286 -5.1923915 -514.84619 0 1092300 -514.84619 -514.84619 -1.0138703 -0.71314684 -0.071782973 -2.2566811 -514.84619 0 1092400 -514.84619 -514.84619 -0.30010755 0.33627288 -0.26637744 -0.97021809 -514.84619 0 1092500 -514.84619 -514.84619 0.010500628 0.016353874 -0.013006175 0.028154187 -514.84619 0 1092600 -514.84619 -514.84619 0.0022557198 0.0060971849 0.0016026958 -0.00093272136 -514.84619 0 1092700 -514.84619 -514.84619 -2.9739792e-06 -3.2672967e-05 7.1491061e-05 -4.7740032e-05 -514.84619 0 1092800 -514.84619 -514.84619 -7.2715497e-09 9.453112e-08 -4.0817744e-08 -7.5528025e-08 -514.84619 0 1092900 -514.84619 -514.84619 -1.5682039e-08 -2.4438339e-08 -1.9228398e-08 -3.3793807e-09 -514.84619 0 1092954 -514.84619 -514.84619 -5.4305671e-08 -4.7299883e-08 -7.2477971e-08 -4.3139159e-08 -514.84619 0 Loop time of 1.20729 on 1 procs for 899 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.846000231 -514.846191656 -514.846191656 Force two-norm initial, final = 0.205422 7.74226e-11 Force max component initial, final = 0.186581 5.7423e-11 Final line search alpha, max atom move = 1 5.7423e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0418 | 1.0418 | 1.0418 | 0.0 | 86.29 Neigh | 0.018105 | 0.018105 | 0.018105 | 0.0 | 1.50 Comm | 0.035125 | 0.035125 | 0.035125 | 0.0 | 2.91 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.09 Other | | 0.111 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092954 -514.84425 -514.84425 4.0931903 31.489234 -46.757841 27.548177 -514.84425 0 1093000 -514.84426 -514.84426 0.035465876 0.32757132 -0.46743225 0.24625856 -514.84426 0 1093100 -514.84426 -514.84426 -0.40533192 -0.40499964 -0.35669871 -0.4542974 -514.84426 0 1093200 -514.84426 -514.84426 0.045731316 0.39088805 -0.56052806 0.30683396 -514.84426 0 1093300 -514.84426 -514.84426 0.0510706 0.055761129 0.16091926 -0.063468588 -514.84426 0 1093400 -514.84426 -514.84426 0.01054928 0.0085549838 0.015985428 0.0071074275 -514.84426 0 1093500 -514.84426 -514.84426 1.096695e-05 1.8651071e-05 2.2786423e-05 -8.5366429e-06 -514.84426 0 1093518 -514.84426 -514.84426 2.8617633e-07 1.9231784e-07 -7.182829e-07 1.3844941e-06 -514.84426 0 Loop time of 0.724411 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.844250703 -514.844263824 -514.844263824 Force two-norm initial, final = 0.0526377 3.82131e-09 Force max component initial, final = 0.0370448 1.09689e-09 Final line search alpha, max atom move = 1 1.09689e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63433 | 0.63433 | 0.63433 | 0.0 | 87.57 Neigh | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.20 Comm | 0.020681 | 0.020681 | 0.020681 | 0.0 | 2.85 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.09 Other | | 0.06717 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093518 -514.85499 -514.85499 -36.985382 103.89524 -37.936292 -176.91509 -514.85499 0 1093600 -514.8551 -514.8551 0.83036757 4.6195414 2.171379 -4.2998177 -514.8551 0 1093700 -514.8551 -514.8551 -2.4935921 -2.5080506 -1.4934806 -3.4792451 -514.8551 0 1093800 -514.8551 -514.8551 2.2427427 0.6885768 3.1854661 2.8541852 -514.8551 0 1093900 -514.8551 -514.8551 0.41074758 -0.107233 -1.1414147 2.4808905 -514.8551 0 1094000 -514.8551 -514.8551 -0.040588322 -0.05962324 -0.072366333 0.010224607 -514.8551 0 1094100 -514.8551 -514.8551 0.0092604964 0.0079370873 0.0026744401 0.017169962 -514.8551 0 1094200 -514.8551 -514.8551 0.00019821957 0.00033051349 0.00026080457 3.3406412e-06 -514.8551 0 1094218 -514.8551 -514.8551 2.087083e-05 -4.8342167e-05 1.3831222e-05 9.7123434e-05 -514.8551 0 Loop time of 0.937071 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.854993128 -514.855103763 -514.855103763 Force two-norm initial, final = 0.172341 2.00341e-07 Force max component initial, final = 0.140165 7.69495e-08 Final line search alpha, max atom move = 1 7.69495e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81076 | 0.81076 | 0.81076 | 0.0 | 86.52 Neigh | 0.011119 | 0.011119 | 0.011119 | 0.0 | 1.19 Comm | 0.027035 | 0.027035 | 0.027035 | 0.0 | 2.89 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.05 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.08 Other | | 0.08693 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094218 -514.87812 -514.87812 -75.226168 176.349 -28.536329 -373.49117 -514.87812 0 1094300 -514.87859 -514.87859 -12.102144 -7.1302105 -10.273218 -18.903002 -514.87859 0 1094400 -514.87859 -514.87859 -0.077576571 -0.39656673 0.23142503 -0.067588019 -514.87859 0 1094500 -514.87859 -514.87859 -0.36331464 0.17802296 -0.55704624 -0.71092063 -514.87859 0 1094600 -514.87859 -514.87859 0.001151546 0.017015511 -0.015804873 0.0022440006 -514.87859 0 1094700 -514.87859 -514.87859 -3.5646646e-05 -6.7526107e-05 -4.7275522e-06 -3.468628e-05 -514.87859 0 1094800 -514.87859 -514.87859 -1.078364e-08 2.8914465e-07 -1.068375e-07 -2.1465807e-07 -514.87859 0 1094849 -514.87859 -514.87859 1.2896831e-07 1.7670329e-07 8.323767e-08 1.2696396e-07 -514.87859 0 Loop time of 0.853686 on 1 procs for 631 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.878118607 -514.878591708 -514.878591708 Force two-norm initial, final = 0.343145 1.85164e-10 Force max component initial, final = 0.295897 1.39973e-10 Final line search alpha, max atom move = 1 1.39973e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72894 | 0.72894 | 0.72894 | 0.0 | 85.39 Neigh | 0.02004 | 0.02004 | 0.02004 | 0.0 | 2.35 Comm | 0.025561 | 0.025561 | 0.025561 | 0.0 | 2.99 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.08 Other | | 0.07829 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094849 -514.91336 -514.91336 -108.28799 250.03811 -17.772533 -557.12954 -514.91336 0 1094900 -514.91441 -514.91441 6.1405551 10.885751 18.188247 -10.652333 -514.91441 0 1095000 -514.91444 -514.91444 -4.8243849 -2.7831007 -7.3648367 -4.3252172 -514.91444 0 1095100 -514.91444 -514.91444 0.69127484 0.71145107 0.74028112 0.62209234 -514.91444 0 1095200 -514.91444 -514.91444 -0.020187789 0.023925538 -0.03647822 -0.048010686 -514.91444 0 1095300 -514.91444 -514.91444 -0.00011495189 -0.00069683572 -0.00028408035 0.00063606041 -514.91444 0 1095400 -514.91444 -514.91444 5.1246629e-07 7.2193626e-07 6.0742291e-07 2.0803971e-07 -514.91444 0 1095457 -514.91444 -514.91444 -2.3857022e-08 6.2790866e-09 -2.1225193e-08 -5.662496e-08 -514.91444 0 Loop time of 0.873135 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.913363392 -514.914435843 -514.914435843 Force two-norm initial, final = 0.507068 4.97316e-11 Force max component initial, final = 0.441354 4.48608e-11 Final line search alpha, max atom move = 1 4.48608e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69578 | 0.69578 | 0.69578 | 0.0 | 79.69 Neigh | 0.073154 | 0.073154 | 0.073154 | 0.0 | 8.38 Comm | 0.028121 | 0.028121 | 0.028121 | 0.0 | 3.22 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.09 Other | | 0.07516 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 117 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095457 -514.96012 -514.96012 -149.56625 298.33149 -5.7896049 -741.24064 -514.96012 0 1095500 -514.96197 -514.96197 -31.963926 -66.020698 -4.8064391 -25.064641 -514.96197 0 1095600 -514.96203 -514.96203 -0.7057269 -1.1717474 0.1584369 -1.1038702 -514.96203 0 1095700 -514.96203 -514.96203 -0.2304837 -0.27695342 -0.16682468 -0.24767301 -514.96203 0 1095800 -514.96203 -514.96203 -0.096975642 -0.081492839 0.027125823 -0.23655991 -514.96203 0 1095889 -514.96203 -514.96203 0.098625436 0.056943199 0.14693259 0.092000524 -514.96203 0 Loop time of 0.62318 on 1 procs for 432 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.960117683 -514.962029827 -514.962029827 Force two-norm initial, final = 0.663785 0.000153249 Force max component initial, final = 0.587147 0.000116376 Final line search alpha, max atom move = 1 0.000116376 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51421 | 0.51421 | 0.51421 | 0.0 | 82.51 Neigh | 0.033414 | 0.033414 | 0.033414 | 0.0 | 5.36 Comm | 0.019229 | 0.019229 | 0.019229 | 0.0 | 3.09 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.09 Other | | 0.05568 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095889 -515.0189 -515.0189 -210.96677 296.12119 13.764971 -942.78648 -515.0189 0 1095900 -515.02152 -515.02152 104.9781 156.80187 51.756134 106.3763 -515.02152 0 1096000 -515.02194 -515.02194 1.283698 10.831078 -11.794194 4.8142102 -515.02194 0 1096100 -515.02194 -515.02194 2.5141418 -1.3430797 7.3400628 1.5454423 -515.02194 0 1096200 -515.02194 -515.02194 0.25971981 0.53364064 0.032903484 0.21261531 -515.02194 0 1096216 -515.02194 -515.02194 0.0088950314 0.012680444 0.00072418041 0.013280469 -515.02194 0 Loop time of 0.469896 on 1 procs for 327 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.018898641 -515.021940882 -515.021940882 Force two-norm initial, final = 0.820663 2.64403e-05 Force max component initial, final = 0.746692 1.05192e-05 Final line search alpha, max atom move = 1 1.05192e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3842 | 0.3842 | 0.3842 | 0.0 | 81.76 Neigh | 0.029695 | 0.029695 | 0.029695 | 0.0 | 6.32 Comm | 0.014473 | 0.014473 | 0.014473 | 0.0 | 3.08 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.08 Other | | 0.041 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096216 -515.0904 -515.0904 -355.12776 213.74676 -0.61037793 -1278.5197 -515.0904 0 1096300 -515.09529 -515.09529 -5.6616112 4.3860476 -17.658457 -3.7124241 -515.09529 0 1096400 -515.09536 -515.09536 6.0602627 3.8407096 8.2194273 6.1206511 -515.09536 0 1096500 -515.09537 -515.09537 0.99537211 2.7311135 2.8359931 -2.5809903 -515.09537 0 1096600 -515.09537 -515.09537 0.15572583 -0.30718806 0.83290608 -0.058540524 -515.09537 0 1096700 -515.09537 -515.09537 0.16651431 0.26232866 0.091245034 0.14596924 -515.09537 0 1096800 -515.09537 -515.09537 -0.092112276 -0.31898908 -0.30294027 0.34559252 -515.09537 0 1096900 -515.09537 -515.09537 -0.049493294 -0.20725709 -0.0079289716 0.066706175 -515.09537 0 1097000 -515.09537 -515.09537 0.00031470861 0.00031093629 0.0002731433 0.00036004624 -515.09537 0 1097100 -515.09537 -515.09537 2.859359e-08 -2.4412067e-08 -1.7949746e-08 1.2814258e-07 -515.09537 0 1097200 -515.09537 -515.09537 4.5536415e-08 7.6383592e-08 -1.2031126e-08 7.225678e-08 -515.09537 0 1097231 -515.09537 -515.09537 4.1579421e-08 3.7915496e-08 5.1558356e-08 3.526441e-08 -515.09537 0 Loop time of 1.38294 on 1 procs for 1015 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.090400435 -515.095368014 -515.095368014 Force two-norm initial, final = 1.06848 5.98039e-11 Force max component initial, final = 1.0124 4.0814e-11 Final line search alpha, max atom move = 1 4.0814e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1646 | 1.1646 | 1.1646 | 0.0 | 84.21 Neigh | 0.053529 | 0.053529 | 0.053529 | 0.0 | 3.87 Comm | 0.040942 | 0.040942 | 0.040942 | 0.0 | 2.96 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.09 Other | | 0.1224 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097231 -515.17875 -515.17875 -518.69278 31.647661 -56.520644 -1531.2054 -515.17875 0 1097300 -515.18561 -515.18561 -11.605134 -25.501597 1.1456062 -10.459412 -515.18561 0 1097400 -515.18584 -515.18584 2.1031698 3.7994295 -1.4527677 3.9628477 -515.18584 0 1097500 -515.18584 -515.18584 -1.6265457 -1.9284357 -2.6545983 -0.29660307 -515.18584 0 1097600 -515.18584 -515.18584 -1.2753725 -0.1399356 -2.4090661 -1.2771157 -515.18584 0 1097700 -515.18584 -515.18584 -0.43615896 0.034596522 -0.4507049 -0.89236851 -515.18584 0 1097800 -515.18584 -515.18584 -0.24241352 -0.010920101 -0.1881743 -0.52814616 -515.18584 0 1097900 -515.18584 -515.18584 -0.36536883 -0.19965457 -0.51485756 -0.38159436 -515.18584 0 1098000 -515.18584 -515.18584 0.0031803686 -0.06117064 -0.024942155 0.095653901 -515.18584 0 1098100 -515.18584 -515.18584 -0.00077592187 -0.0032134314 0.0021348062 -0.0012491404 -515.18584 0 1098174 -515.18584 -515.18584 -5.6907284e-05 0.00018475081 0.00035255543 -0.0007080281 -515.18584 0 Loop time of 1.31779 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.178754019 -515.185843774 -515.185843774 Force two-norm initial, final = 1.26118 1.35577e-06 Force max component initial, final = 1.2121 5.6051e-07 Final line search alpha, max atom move = 1 5.6051e-07 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1195 | 1.1195 | 1.1195 | 0.0 | 84.95 Neigh | 0.041054 | 0.041054 | 0.041054 | 0.0 | 3.12 Comm | 0.038786 | 0.038786 | 0.038786 | 0.0 | 2.94 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.09 Other | | 0.1171 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098174 -515.28564 -515.28564 -528.95175 10.971862 -22.935095 -1574.892 -515.28564 0 1098200 -515.293 -515.293 -142.13816 -203.74205 -164.52528 -58.147135 -515.293 0 1098300 -515.29363 -515.29363 7.2215287 47.265264 -0.94039646 -24.660281 -515.29363 0 1098400 -515.29364 -515.29364 -3.4021161 -1.1854372 -7.3888802 -1.632031 -515.29364 0 1098500 -515.29364 -515.29364 -0.550188 0.36875497 -0.046654463 -1.9726645 -515.29364 0 1098600 -515.29364 -515.29364 0.00035995406 0.0028479987 -0.00048491003 -0.0012832265 -515.29364 0 1098700 -515.29364 -515.29364 2.3149036e-05 -1.0896873e-05 0.00011537002 -3.502604e-05 -515.29364 0 1098781 -515.29364 -515.29364 -4.990468e-06 -8.173721e-06 -1.8432318e-05 1.1634635e-05 -515.29364 0 Loop time of 0.90235 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.285636228 -515.293643953 -515.293643953 Force two-norm initial, final = 1.30096 1.88046e-08 Force max component initial, final = 1.2461 1.45772e-08 Final line search alpha, max atom move = 1 1.45772e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70858 | 0.70858 | 0.70858 | 0.0 | 78.53 Neigh | 0.089197 | 0.089197 | 0.089197 | 0.0 | 9.89 Comm | 0.028752 | 0.028752 | 0.028752 | 0.0 | 3.19 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.08 Other | | 0.07498 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098781 -515.40614 -515.40614 -462.14733 102.39333 40.195987 -1529.0313 -515.40614 0 1098800 -515.41304 -515.41304 -148.00278 -447.52057 70.25766 -66.745435 -515.41304 0 1098900 -515.41413 -515.41413 11.568439 4.9211916 13.934693 15.849433 -515.41413 0 1099000 -515.41414 -515.41414 -1.0702527 4.1160283 -2.3332298 -4.9935565 -515.41414 0 1099100 -515.41414 -515.41414 2.5995728 1.4077759 1.9502177 4.4407249 -515.41414 0 1099200 -515.41414 -515.41414 0.17565673 0.48313423 0.041471581 0.0023643812 -515.41414 0 1099300 -515.41414 -515.41414 0.00047174407 0.0010704284 -0.00072403496 0.0010688388 -515.41414 0 1099400 -515.41414 -515.41414 5.3544967e-06 1.643038e-06 1.2730757e-05 1.6896949e-06 -515.41414 0 1099500 -515.41414 -515.41414 1.2504803e-07 1.220094e-07 1.4004992e-07 1.1308478e-07 -515.41414 0 1099600 -515.41414 -515.41414 1.443516e-08 5.2322907e-09 -2.0642264e-08 5.8715454e-08 -515.41414 0 1099609 -515.41414 -515.41414 -2.3543614e-08 -1.3889831e-08 -1.3349119e-08 -4.3391893e-08 -515.41414 0 Loop time of 1.18055 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.406140875 -515.414141156 -515.414141156 Force two-norm initial, final = 1.27103 3.86302e-11 Force max component initial, final = 1.20925 3.43212e-11 Final line search alpha, max atom move = 1 3.43212e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97079 | 0.97079 | 0.97079 | 0.0 | 82.23 Neigh | 0.071241 | 0.071241 | 0.071241 | 0.0 | 6.03 Comm | 0.035755 | 0.035755 | 0.035755 | 0.0 | 3.03 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.08 Other | | 0.1016 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099609 -515.53184 -515.53184 -368.34366 239.33149 59.329826 -1403.6923 -515.53184 0 1099700 -515.53902 -515.53902 -3.9535293 -4.2078773 -5.3242807 -2.3284299 -515.53902 0 1099800 -515.53903 -515.53903 1.0242345 1.5433812 -0.16136811 1.6906905 -515.53903 0 1099900 -515.53903 -515.53903 0.012007957 -0.55875849 0.68618079 -0.091398421 -515.53903 0 1100000 -515.53903 -515.53903 -0.013840755 -0.020399941 -0.029800369 0.0086780457 -515.53903 0 1100100 -515.53903 -515.53903 -0.002474642 1.4821958e-05 -0.0008393877 -0.0065993602 -515.53903 0 1100200 -515.53903 -515.53903 0.00047879221 0.0005838349 0.00049337278 0.00035916895 -515.53903 0 1100300 -515.53903 -515.53903 1.2407315e-06 -1.4501139e-05 -5.4209107e-05 7.2432441e-05 -515.53903 0 1100348 -515.53903 -515.53903 -9.6065961e-09 -4.9735332e-08 1.5663383e-07 -1.3571829e-07 -515.53903 0 Loop time of 1.05541 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.531843 -515.539030759 -515.539030759 Force two-norm initial, final = 1.18544 4.78551e-10 Force max component initial, final = 1.10967 1.23784e-10 Final line search alpha, max atom move = 1 1.23784e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88691 | 0.88691 | 0.88691 | 0.0 | 84.03 Neigh | 0.042869 | 0.042869 | 0.042869 | 0.0 | 4.06 Comm | 0.031466 | 0.031466 | 0.031466 | 0.0 | 2.98 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.08 Other | | 0.09309 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100348 -515.65289 -515.65289 -273.983 292.94495 110.21847 -1225.1124 -515.65289 0 1100400 -515.65835 -515.65835 -72.306766 -24.43241 -58.54461 -133.94328 -515.65835 0 1100500 -515.65856 -515.65856 -1.2240532 1.3348139 -3.4943335 -1.51264 -515.65856 0 1100600 -515.65857 -515.65857 1.4607337 3.9115327 -0.84158579 1.3122541 -515.65857 0 1100700 -515.65857 -515.65857 0.01536436 -0.035011388 0.13852195 -0.057417479 -515.65857 0 1100781 -515.65857 -515.65857 0.0002660135 0.00030700544 0.00049374665 -2.7115712e-06 -515.65857 0 Loop time of 0.662819 on 1 procs for 433 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.652889899 -515.658569492 -515.658569492 Force two-norm initial, final = 1.05312 8.73942e-07 Force max component initial, final = 0.968179 3.90101e-07 Final line search alpha, max atom move = 1 3.90101e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51108 | 0.51108 | 0.51108 | 0.0 | 77.11 Neigh | 0.076283 | 0.076283 | 0.076283 | 0.0 | 11.51 Comm | 0.021551 | 0.021551 | 0.021551 | 0.0 | 3.25 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.08 Other | | 0.05325 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100781 -515.75757 -515.75757 -241.84423 125.62931 160.48327 -1011.6453 -515.75757 0 1100800 -515.7609 -515.7609 65.213377 67.547275 62.079378 66.013478 -515.7609 0 1100900 -515.76142 -515.76142 2.4611473 2.4777176 2.4500878 2.4556366 -515.76142 0 1101000 -515.76142 -515.76142 -0.44638493 -0.58077244 -0.70852274 -0.049859601 -515.76142 0 1101100 -515.76142 -515.76142 -0.30410864 0.041600364 -0.3376759 -0.6162504 -515.76142 0 1101200 -515.76142 -515.76142 -0.022520102 0.012889036 -0.096289785 0.015840442 -515.76142 0 1101300 -515.76142 -515.76142 0.098636223 0.80230387 -0.24800968 -0.25838551 -515.76142 0 1101400 -515.76142 -515.76142 0.0034870542 0.023044445 0.00097601519 -0.013559297 -515.76142 0 1101500 -515.76142 -515.76142 8.3400464e-06 6.0848031e-05 0.0011988462 -0.0012346741 -515.76142 0 1101538 -515.76142 -515.76142 -0.014633276 -0.019646644 -0.0062978853 -0.017955299 -515.76142 0 Loop time of 1.0693 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.757573022 -515.761422792 -515.761422792 Force two-norm initial, final = 0.860983 2.16433e-05 Force max component initial, final = 0.799288 1.55177e-05 Final line search alpha, max atom move = 1 1.55177e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89771 | 0.89771 | 0.89771 | 0.0 | 83.95 Neigh | 0.045305 | 0.045305 | 0.045305 | 0.0 | 4.24 Comm | 0.031469 | 0.031469 | 0.031469 | 0.0 | 2.94 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.08 Other | | 0.09378 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101538 -515.83473 -515.83473 -153.48516 -5.4095234 242.14125 -697.18721 -515.83473 0 1101600 -515.83653 -515.83653 42.668028 -3.1331382 79.30559 51.831631 -515.83653 0 1101700 -515.83663 -515.83663 -14.451415 -24.342545 -12.970086 -6.0416148 -515.83663 0 1101800 -515.83663 -515.83663 -1.6216494 -3.6982039 0.37031727 -1.5370616 -515.83663 0 1101900 -515.83663 -515.83663 0.66981065 6.3330313 -1.1532727 -3.1703267 -515.83663 0 1102000 -515.83663 -515.83663 1.8031958 -1.3550848 3.6649718 3.0997005 -515.83663 0 1102100 -515.83663 -515.83663 -0.24214301 -0.64030811 -0.06281096 -0.023309966 -515.83663 0 1102200 -515.83663 -515.83663 -0.040737689 -0.0027255943 -0.10058797 -0.018899499 -515.83663 0 1102300 -515.83663 -515.83663 8.4053802e-05 -0.0062249809 0.0072701316 -0.0007929893 -515.83663 0 1102400 -515.83663 -515.83663 6.7340845e-05 7.1246774e-05 6.1534261e-05 6.9241498e-05 -515.83663 0 1102434 -515.83663 -515.83663 -2.0914036e-07 -4.6870615e-06 3.5215875e-06 5.3805294e-07 -515.83663 0 Loop time of 1.29076 on 1 procs for 896 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.834730131 -515.836630477 -515.836630477 Force two-norm initial, final = 0.615027 4.87057e-09 Force max component initial, final = 0.550736 3.70194e-09 Final line search alpha, max atom move = 1 3.70194e-09 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0797 | 1.0797 | 1.0797 | 0.0 | 83.65 Neigh | 0.058019 | 0.058019 | 0.058019 | 0.0 | 4.49 Comm | 0.038206 | 0.038206 | 0.038206 | 0.0 | 2.96 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.09 Other | | 0.1134 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 90 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102434 -515.87728 -515.87728 -41.203914 -103.77835 326.52447 -346.35786 -515.87728 0 1102500 -515.87777 -515.87777 12.960614 18.538844 12.170418 8.1725797 -515.87777 0 1102600 -515.87778 -515.87778 0.38312791 -0.0046441375 -2.6300467 3.7840746 -515.87778 0 1102700 -515.87778 -515.87778 0.12723542 1.3105976 -0.0047088343 -0.92418252 -515.87778 0 1102800 -515.87778 -515.87778 0.3587348 0.46655939 0.18872298 0.42092202 -515.87778 0 1102900 -515.87778 -515.87778 -0.014704851 0.018706304 -0.031761362 -0.031059495 -515.87778 0 1103000 -515.87778 -515.87778 0.0087631007 0.012090016 0.0048889838 0.0093103019 -515.87778 0 1103100 -515.87778 -515.87778 -0.00076259574 -0.0015944015 -0.0020721306 0.0013787449 -515.87778 0 1103200 -515.87778 -515.87778 -1.216127e-07 -3.7261732e-07 1.4178701e-07 -1.3400779e-07 -515.87778 0 1103299 -515.87778 -515.87778 4.6492911e-09 3.1630038e-08 3.9272487e-08 -5.6954652e-08 -515.87778 0 Loop time of 1.18317 on 1 procs for 865 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.877278488 -515.877782498 -515.877782498 Force two-norm initial, final = 0.396981 6.84313e-11 Force max component initial, final = 0.273571 4.49895e-11 Final line search alpha, max atom move = 1 4.49895e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 85.44 Neigh | 0.031718 | 0.031718 | 0.031718 | 0.0 | 2.68 Comm | 0.034395 | 0.034395 | 0.034395 | 0.0 | 2.91 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.08 Other | | 0.105 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103299 -515.88366 -515.88366 37.64706 -239.8708 373.10014 -20.288155 -515.88366 0 1103300 -515.8837 -515.8837 -66.304177 -67.426456 -83.074849 -48.411227 -515.8837 0 1103400 -515.88373 -515.88373 -0.030910526 -0.2411896 -0.18088891 0.32934694 -515.88373 0 1103500 -515.88373 -515.88373 0.12790781 0.069906612 0.26018521 0.053631602 -515.88373 0 1103600 -515.88373 -515.88373 0.51043603 0.30171616 0.49234882 0.7372431 -515.88373 0 1103636 -515.88373 -515.88373 0.082581717 0.043839464 -0.040567033 0.24447272 -515.88373 0 Loop time of 0.470398 on 1 procs for 337 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.883663791 -515.88373483 -515.88373483 Force two-norm initial, final = 0.351705 0.000248946 Force max component initial, final = 0.294677 0.000193094 Final line search alpha, max atom move = 1 0.000193094 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40172 | 0.40172 | 0.40172 | 0.0 | 85.40 Neigh | 0.012208 | 0.012208 | 0.012208 | 0.0 | 2.60 Comm | 0.01368 | 0.01368 | 0.01368 | 0.0 | 2.91 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.08 Other | | 0.04231 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103636 -515.85632 -515.85632 54.7111 -422.36674 313.73493 272.76512 -515.85632 0 1103700 -515.85673 -515.85673 -5.3024205 -0.087641584 -8.9519666 -6.8676533 -515.85673 0 1103800 -515.85674 -515.85674 0.76946073 3.1176153 -2.4708926 1.6616595 -515.85674 0 1103900 -515.85674 -515.85674 -0.016376929 0.003525061 -0.017657296 -0.034998551 -515.85674 0 1104000 -515.85674 -515.85674 0.00021245432 -0.0049304304 0.0052536995 0.00031409385 -515.85674 0 1104100 -515.85674 -515.85674 2.4773258e-08 -1.4817688e-08 3.708633e-08 5.2051134e-08 -515.85674 0 1104200 -515.85674 -515.85674 -3.5334523e-09 1.6579816e-09 -5.5089475e-09 -6.7493908e-09 -515.85674 0 1104209 -515.85674 -515.85674 6.0938981e-09 3.976183e-10 8.396378e-09 9.487698e-09 -515.85674 0 Loop time of 0.779277 on 1 procs for 573 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85632007 -515.856735409 -515.856735409 Force two-norm initial, final = 0.476511 1.13667e-11 Force max component initial, final = 0.333596 7.49319e-12 Final line search alpha, max atom move = 1 7.49319e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67235 | 0.67235 | 0.67235 | 0.0 | 86.28 Neigh | 0.013738 | 0.013738 | 0.013738 | 0.0 | 1.76 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 2.88 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.09 Other | | 0.06989 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104209 -515.80408 -515.80408 48.354789 -550.61191 208.06511 487.61117 -515.80408 0 1104300 -515.8051 -515.8051 4.3068659 5.9990996 4.6278342 2.2936639 -515.8051 0 1104400 -515.8051 -515.8051 -0.36120197 0.4627842 -1.0982709 -0.44811925 -515.8051 0 1104500 -515.8051 -515.8051 0.024771219 -0.33606028 0.73938834 -0.3290144 -515.8051 0 1104600 -515.8051 -515.8051 -0.014228106 -0.00036102041 -0.1692276 0.1269043 -515.8051 0 1104700 -515.8051 -515.8051 -3.1103864e-05 -0.00018395113 -5.7072317e-05 0.00014771185 -515.8051 0 1104800 -515.8051 -515.8051 4.8538397e-08 -1.3124544e-07 3.2031009e-07 -4.3449462e-08 -515.8051 0 1104900 -515.8051 -515.8051 -6.5215499e-09 -1.9106761e-08 -1.2983785e-08 1.2525896e-08 -515.8051 0 1104937 -515.8051 -515.8051 -6.5033762e-09 -8.0255287e-09 -6.85372e-10 -1.0799228e-08 -515.8051 0 Loop time of 1.00173 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.804078884 -515.80510143 -515.80510143 Force two-norm initial, final = 0.621195 1.10256e-11 Force max component initial, final = 0.434904 8.52872e-12 Final line search alpha, max atom move = 1 8.52872e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85552 | 0.85552 | 0.85552 | 0.0 | 85.40 Neigh | 0.026419 | 0.026419 | 0.026419 | 0.0 | 2.64 Comm | 0.029593 | 0.029593 | 0.029593 | 0.0 | 2.95 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.08 Other | | 0.08919 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104937 -515.7385 -515.7385 82.191605 -543.88597 174.43081 616.02998 -515.7385 0 1105000 -515.74005 -515.74005 -10.259289 -13.59282 -20.799791 3.6147433 -515.74005 0 1105100 -515.74007 -515.74007 1.0489614 0.4866215 1.7283228 0.93193976 -515.74007 0 1105200 -515.74007 -515.74007 0.0021387703 -0.0068388536 -0.0039517917 0.017206956 -515.74007 0 1105284 -515.74007 -515.74007 -0.00020930337 -0.00047431727 -0.0005734591 0.00041986628 -515.74007 0 Loop time of 0.479751 on 1 procs for 347 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.738502676 -515.740068286 -515.740068286 Force two-norm initial, final = 0.688773 1.63912e-06 Force max component initial, final = 0.4866 4.52965e-07 Final line search alpha, max atom move = 1 4.52965e-07 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40206 | 0.40206 | 0.40206 | 0.0 | 83.81 Neigh | 0.021502 | 0.021502 | 0.021502 | 0.0 | 4.48 Comm | 0.014251 | 0.014251 | 0.014251 | 0.0 | 2.97 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.08 Other | | 0.04146 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105284 -515.66921 -515.66921 154.21412 -419.11403 174.56171 707.19469 -515.66921 0 1105300 -515.67086 -515.67086 -8.4172567 -38.959498 35.202286 -21.494557 -515.67086 0 1105400 -515.67108 -515.67108 0.78646232 2.8757257 7.4323958 -7.9487345 -515.67108 0 1105500 -515.67108 -515.67108 -0.38214496 0.16381211 -2.0623327 0.75208569 -515.67108 0 1105600 -515.67108 -515.67108 0.32474403 -0.00010680641 -0.28189782 1.2562367 -515.67108 0 1105700 -515.67108 -515.67108 -0.0027921367 0.0021970911 -0.0054890188 -0.0050844824 -515.67108 0 1105800 -515.67108 -515.67108 0.00048779028 0.00059315726 0.00056287749 0.0003073361 -515.67108 0 1105900 -515.67108 -515.67108 -1.772733e-06 -1.1445125e-06 -8.7895228e-06 4.6158362e-06 -515.67108 0 1105987 -515.67108 -515.67108 1.3404606e-06 1.0514632e-06 1.4534608e-06 1.5164579e-06 -515.67108 0 Loop time of 1.00374 on 1 procs for 703 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.669213473 -515.671079152 -515.671079152 Force two-norm initial, final = 0.693876 1.86533e-09 Force max component initial, final = 0.558655 1.1978e-09 Final line search alpha, max atom move = 1 1.1978e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84011 | 0.84011 | 0.84011 | 0.0 | 83.70 Neigh | 0.043904 | 0.043904 | 0.043904 | 0.0 | 4.37 Comm | 0.029975 | 0.029975 | 0.029975 | 0.0 | 2.99 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.09 Other | | 0.08867 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105987 -515.60278 -515.60278 136.9714 -466.23574 171.46858 705.68136 -515.60278 0 1106000 -515.60428 -515.60428 56.857953 100.43933 17.00999 53.124537 -515.60428 0 1106100 -515.6045 -515.6045 0.2275012 -1.8621018 1.5283704 1.016235 -515.6045 0 1106200 -515.6045 -515.6045 0.8328938 2.8350365 -0.98552279 0.64916766 -515.6045 0 1106300 -515.6045 -515.6045 0.57736265 0.22669403 0.21085824 1.2945357 -515.6045 0 1106400 -515.6045 -515.6045 0.054481202 0.29234025 0.091752108 -0.22064876 -515.6045 0 1106500 -515.6045 -515.6045 0.00041907053 0.0015533451 0.0016123076 -0.0019084411 -515.6045 0 1106535 -515.6045 -515.6045 -0.0009797644 -0.0011199124 -0.00068701465 -0.0011323661 -515.6045 0 Loop time of 0.755027 on 1 procs for 548 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.602777342 -515.604500448 -515.604500448 Force two-norm initial, final = 0.70807 1.55433e-06 Force max component initial, final = 0.55753 8.94524e-07 Final line search alpha, max atom move = 1 8.94524e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63341 | 0.63341 | 0.63341 | 0.0 | 83.89 Neigh | 0.031977 | 0.031977 | 0.031977 | 0.0 | 4.24 Comm | 0.022292 | 0.022292 | 0.022292 | 0.0 | 2.95 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.08 Other | | 0.06659 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106535 -515.54268 -515.54268 148.16452 -370.65996 160.31125 654.84228 -515.54268 0 1106600 -515.54403 -515.54403 -52.025082 -110.42036 -1.1725443 -44.482342 -515.54403 0 1106700 -515.54405 -515.54405 -0.67133152 -0.31789236 1.3867457 -3.0828479 -515.54405 0 1106800 -515.54405 -515.54405 -0.019741334 1.1240371 -0.51613199 -0.66712914 -515.54405 0 1106900 -515.54405 -515.54405 -1.0356516 -1.2874236 -0.85524535 -0.96428582 -515.54405 0 1107000 -515.54405 -515.54405 0.00103377 -0.036695751 0.0049565884 0.034840473 -515.54405 0 1107100 -515.54405 -515.54405 -0.16511784 -0.27073784 -0.1013774 -0.12323828 -515.54405 0 1107200 -515.54405 -515.54405 -0.0065020802 0.051665011 -0.013452635 -0.057718616 -515.54405 0 1107215 -515.54405 -515.54405 -0.024144803 0.0062205603 -0.040677759 -0.03797721 -515.54405 0 Loop time of 0.942286 on 1 procs for 680 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.542681031 -515.544047056 -515.544047056 Force two-norm initial, final = 0.630518 4.85337e-05 Force max component initial, final = 0.517424 3.21438e-05 Final line search alpha, max atom move = 1 3.21438e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79727 | 0.79727 | 0.79727 | 0.0 | 84.61 Neigh | 0.030953 | 0.030953 | 0.030953 | 0.0 | 3.28 Comm | 0.02827 | 0.02827 | 0.02827 | 0.0 | 3.00 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.08 Other | | 0.08487 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107215 -515.49268 -515.49268 166.86263 -215.86195 151.65409 564.79574 -515.49268 0 1107300 -515.49358 -515.49358 12.822705 16.599577 15.572194 6.2963434 -515.49358 0 1107400 -515.49359 -515.49359 -0.053744422 0.0017014066 -0.091956565 -0.070978109 -515.49359 0 1107500 -515.49359 -515.49359 0.29593844 0.3892686 0.11919101 0.3793557 -515.49359 0 1107600 -515.49359 -515.49359 0.025325505 -0.0040780048 0.0065793933 0.073475125 -515.49359 0 1107646 -515.49359 -515.49359 0.012093881 -0.009702794 0.0030563762 0.04292806 -515.49359 0 Loop time of 0.642737 on 1 procs for 431 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.492675459 -515.493590884 -515.493590884 Force two-norm initial, final = 0.510417 7.28212e-05 Force max component initial, final = 0.446329 3.3922e-05 Final line search alpha, max atom move = 1 3.3922e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5232 | 0.5232 | 0.5232 | 0.0 | 81.40 Neigh | 0.042648 | 0.042648 | 0.042648 | 0.0 | 6.64 Comm | 0.020047 | 0.020047 | 0.020047 | 0.0 | 3.12 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.08 Other | | 0.05623 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107646 -515.45533 -515.45533 134.77028 -121.07675 89.807427 435.58015 -515.45533 0 1107700 -515.45576 -515.45576 -2.5826212 -1.2583126 -8.3642164 1.8746656 -515.45576 0 1107800 -515.45578 -515.45578 -1.248373 -0.34192592 -1.3434567 -2.0597363 -515.45578 0 1107900 -515.45578 -515.45578 0.020901157 0.0005530471 -0.014068689 0.076219114 -515.45578 0 1108000 -515.45578 -515.45578 0.37260324 0.37718617 0.68627116 0.054352406 -515.45578 0 1108100 -515.45578 -515.45578 0.0037238776 -0.0079851326 0.01164907 0.0075076952 -515.45578 0 1108200 -515.45578 -515.45578 7.4075695e-06 1.8733764e-05 -1.3165936e-05 1.6654881e-05 -515.45578 0 1108300 -515.45578 -515.45578 5.6048669e-07 9.4776855e-07 4.9515872e-07 2.3853279e-07 -515.45578 0 1108400 -515.45578 -515.45578 1.1453363e-08 1.2727042e-08 9.9246314e-09 1.1708416e-08 -515.45578 0 1108488 -515.45578 -515.45578 -1.6530736e-09 -1.7534907e-09 -2.0404983e-09 -1.1652316e-09 -515.45578 0 Loop time of 1.14798 on 1 procs for 842 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.455327125 -515.455784327 -515.455784327 Force two-norm initial, final = 0.37508 3.20091e-12 Force max component initial, final = 0.344261 1.61285e-12 Final line search alpha, max atom move = 1 1.61285e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98563 | 0.98563 | 0.98563 | 0.0 | 85.86 Neigh | 0.023448 | 0.023448 | 0.023448 | 0.0 | 2.04 Comm | 0.033465 | 0.033465 | 0.033465 | 0.0 | 2.92 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.08 Other | | 0.1043 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108488 -515.43296 -515.43296 117.57828 -4.0203258 41.976389 314.77879 -515.43296 0 1108500 -515.43307 -515.43307 10.164131 19.52896 10.880876 0.08255836 -515.43307 0 1108600 -515.43311 -515.43311 -5.0997182 -8.06737 2.7391832 -9.9709677 -515.43311 0 1108700 -515.43311 -515.43311 -1.2249321 0.34772397 -0.31252979 -3.7099904 -515.43311 0 1108800 -515.43311 -515.43311 -0.62641018 0.14925475 -1.5143237 -0.51416156 -515.43311 0 1108900 -515.43311 -515.43311 -0.12597377 0.045107547 0.33310153 -0.75613038 -515.43311 0 1108927 -515.43311 -515.43311 0.1825113 0.33520464 0.26756451 -0.055235258 -515.43311 0 Loop time of 0.616951 on 1 procs for 439 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.432957178 -515.433112389 -515.433112389 Force two-norm initial, final = 0.254812 0.000342667 Force max component initial, final = 0.248811 0.00026498 Final line search alpha, max atom move = 1 0.00026498 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51261 | 0.51261 | 0.51261 | 0.0 | 83.09 Neigh | 0.030681 | 0.030681 | 0.030681 | 0.0 | 4.97 Comm | 0.018758 | 0.018758 | 0.018758 | 0.0 | 3.04 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.08 Other | | 0.0543 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108927 -515.42622 -515.42622 126.02971 158.69141 33.500796 185.89692 -515.42622 0 1109000 -515.42625 -515.42625 -2.0738655 -6.0020982 0.71412077 -0.93361898 -515.42625 0 1109100 -515.42626 -515.42626 0.56601841 1.9612273 -0.10411295 -0.15905909 -515.42626 0 1109200 -515.42626 -515.42626 0.0968862 -0.097276237 -0.76411673 1.1520516 -515.42626 0 1109300 -515.42626 -515.42626 -0.011430349 -0.1114855 0.01686335 0.060331105 -515.42626 0 1109400 -515.42626 -515.42626 -0.0095714035 -0.0045018886 -0.0089286374 -0.015283685 -515.42626 0 1109407 -515.42626 -515.42626 0.00061121029 0.0006584747 0.0008830726 0.00029208357 -515.42626 0 Loop time of 0.65642 on 1 procs for 480 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.426217709 -515.426255571 -515.426255571 Force two-norm initial, final = 0.195786 1.73325e-06 Force max component initial, final = 0.146951 6.98133e-07 Final line search alpha, max atom move = 1 6.98133e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56488 | 0.56488 | 0.56488 | 0.0 | 86.06 Neigh | 0.011405 | 0.011405 | 0.011405 | 0.0 | 1.74 Comm | 0.01912 | 0.01912 | 0.01912 | 0.0 | 2.91 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.08 Other | | 0.0603 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109407 -515.43444 -515.43444 116.75926 281.07295 15.446499 53.758323 -515.43444 0 1109500 -515.43454 -515.43454 0.040439887 -3.2956401 2.1152817 1.3016781 -515.43454 0 1109600 -515.43454 -515.43454 0.063325599 0.24011971 0.25276103 -0.30290394 -515.43454 0 1109700 -515.43454 -515.43454 -0.040621306 -0.0073917719 -0.073721494 -0.040750652 -515.43454 0 1109800 -515.43454 -515.43454 -2.2387526e-05 0.00020410838 0.00015040417 -0.00042167513 -515.43454 0 1109900 -515.43454 -515.43454 3.2938799e-08 4.0112098e-08 4.8825473e-08 9.8788274e-09 -515.43454 0 1109984 -515.43454 -515.43454 7.9052692e-09 1.3142185e-08 7.1215089e-09 3.4521139e-09 -515.43454 0 Loop time of 0.784411 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.434435052 -515.434537434 -515.434537434 Force two-norm initial, final = 0.232737 1.28068e-11 Force max component initial, final = 0.222204 1.03893e-11 Final line search alpha, max atom move = 1 1.03893e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68384 | 0.68384 | 0.68384 | 0.0 | 87.18 Neigh | 0.0053258 | 0.0053258 | 0.0053258 | 0.0 | 0.68 Comm | 0.022137 | 0.022137 | 0.022137 | 0.0 | 2.82 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.09 Other | | 0.07229 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109984 -515.45664 -515.45664 -20.877105 275.55212 -87.067422 -251.11601 -515.45664 0 1110000 -515.45708 -515.45708 29.606261 -29.127752 173.5113 -55.564766 -515.45708 0 1110100 -515.45716 -515.45716 -9.6534521 0.90174738 -3.8856602 -25.976443 -515.45716 0 1110200 -515.45717 -515.45717 0.65170652 1.91044 0.55274783 -0.50806829 -515.45717 0 1110300 -515.45717 -515.45717 1.896778 4.2494036 0.12534798 1.3155824 -515.45717 0 1110400 -515.45717 -515.45717 0.028578635 0.043731095 -0.25763007 0.29963488 -515.45717 0 1110500 -515.45717 -515.45717 -0.0052418061 0.0011965812 -0.029535866 0.012613867 -515.45717 0 1110600 -515.45717 -515.45717 -0.0078687466 -0.021555353 -0.053321761 0.051270875 -515.45717 0 1110700 -515.45717 -515.45717 0.0028630716 0.0026318165 0.0025952081 0.0033621903 -515.45717 0 1110800 -515.45717 -515.45717 9.1907808e-06 -5.2147441e-05 7.7731864e-05 1.9879192e-06 -515.45717 0 1110900 -515.45717 -515.45717 6.6967645e-09 9.8785059e-09 -2.1611658e-09 1.2372953e-08 -515.45717 0 1110965 -515.45717 -515.45717 7.1812003e-09 8.271989e-09 1.2162944e-08 1.108668e-09 -515.45717 0 Loop time of 1.36186 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.45663704 -515.45717242 -515.45717242 Force two-norm initial, final = 0.319816 1.26876e-11 Force max component initial, final = 0.217851 9.61586e-12 Final line search alpha, max atom move = 1 9.61586e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1544 | 1.1544 | 1.1544 | 0.0 | 84.76 Neigh | 0.043114 | 0.043114 | 0.043114 | 0.0 | 3.17 Comm | 0.040402 | 0.040402 | 0.040402 | 0.0 | 2.97 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.02 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.08 Other | | 0.1226 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110965 -515.49314 -515.49314 -154.33214 249.07084 -154.06412 -558.00315 -515.49314 0 1111000 -515.49433 -515.49433 28.091971 1.5964616 31.35395 51.325502 -515.49433 0 1111100 -515.49441 -515.49441 -0.39465828 -1.1008301 -1.3017762 1.2186314 -515.49441 0 1111200 -515.49441 -515.49441 -0.27640148 -0.32881694 -0.48262536 -0.017762139 -515.49441 0 1111300 -515.49441 -515.49441 0.014596235 0.031397747 0.0047729127 0.0076180466 -515.49441 0 1111400 -515.49441 -515.49441 -5.5966874e-06 -3.52896e-05 2.1242429e-05 -2.7428908e-06 -515.49441 0 1111500 -515.49441 -515.49441 -6.9935128e-08 8.3710341e-08 -1.9591463e-07 -9.76011e-08 -515.49441 0 1111600 -515.49441 -515.49441 -1.5222577e-09 -2.6679055e-09 -8.9360491e-10 -1.0052627e-09 -515.49441 0 1111626 -515.49441 -515.49441 3.0856164e-10 1.7007297e-09 -7.4689853e-09 6.6939406e-09 -515.49441 0 Loop time of 0.918383 on 1 procs for 661 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.493140828 -515.494412871 -515.494412871 Force two-norm initial, final = 0.518972 8.30204e-12 Force max component initial, final = 0.441131 5.90382e-12 Final line search alpha, max atom move = 1 5.90382e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7728 | 0.7728 | 0.7728 | 0.0 | 84.15 Neigh | 0.035261 | 0.035261 | 0.035261 | 0.0 | 3.84 Comm | 0.027259 | 0.027259 | 0.027259 | 0.0 | 2.97 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.08 Other | | 0.0821 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111626 -515.54189 -515.54189 -181.29243 351.99082 -208.60967 -687.25844 -515.54189 0 1111700 -515.54364 -515.54364 -31.117877 -13.148853 19.965919 -100.1707 -515.54364 0 1111800 -515.54369 -515.54369 -0.96337217 -2.8285996 -2.8368894 2.7753725 -515.54369 0 1111900 -515.54369 -515.54369 0.71646241 0.79431334 -0.80999298 2.1650669 -515.54369 0 1112000 -515.54369 -515.54369 0.28966256 0.40521461 0.62244991 -0.15867684 -515.54369 0 1112100 -515.54369 -515.54369 0.049772904 0.17601054 0.019985839 -0.046677663 -515.54369 0 1112200 -515.54369 -515.54369 0.0069039777 0.0070991667 0.0027342661 0.0108785 -515.54369 0 1112300 -515.54369 -515.54369 0.00305121 -0.007868768 0.0078404144 0.0091819836 -515.54369 0 1112400 -515.54369 -515.54369 -0.00054505108 -0.00025945657 -0.0012658498 -0.00010984683 -515.54369 0 1112500 -515.54369 -515.54369 -1.5800152e-07 1.7210452e-06 -2.36033e-06 1.6528023e-07 -515.54369 0 1112600 -515.54369 -515.54369 3.2007376e-08 2.7986593e-08 3.2035091e-08 3.6000443e-08 -515.54369 0 1112681 -515.54369 -515.54369 7.9955938e-09 1.9365391e-08 -1.3052576e-08 1.7673966e-08 -515.54369 0 Loop time of 1.45831 on 1 procs for 1055 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.54188573 -515.543691651 -515.543691651 Force two-norm initial, final = 0.655857 2.32868e-11 Force max component initial, final = 0.543218 1.53011e-11 Final line search alpha, max atom move = 1 1.53011e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2349 | 1.2349 | 1.2349 | 0.0 | 84.68 Neigh | 0.04773 | 0.04773 | 0.04773 | 0.0 | 3.27 Comm | 0.04342 | 0.04342 | 0.04342 | 0.0 | 2.98 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.08 Other | | 0.1308 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112681 -515.59806 -515.59806 -211.7015 304.27374 -232.05441 -707.32382 -515.59806 0 1112700 -515.59976 -515.59976 -60.419682 82.221154 -259.72283 -3.7573663 -515.59976 0 1112800 -515.60009 -515.60009 -10.494832 11.84737 -9.959033 -33.372832 -515.60009 0 1112900 -515.60011 -515.60011 -2.0709864 -1.6424286 -0.5964286 -3.9741021 -515.60011 0 1113000 -515.60011 -515.60011 -0.0003189301 0.47404598 -0.17600701 -0.29899577 -515.60011 0 1113100 -515.60011 -515.60011 -0.13300333 -0.16109916 -0.042757918 -0.19515291 -515.60011 0 1113200 -515.60011 -515.60011 2.03695e-05 2.4278427e-05 1.4679382e-06 3.5362136e-05 -515.60011 0 1113300 -515.60011 -515.60011 1.5235745e-07 -5.3498361e-06 5.9198358e-06 -1.1292737e-07 -515.60011 0 1113352 -515.60011 -515.60011 -7.926131e-07 -7.3684285e-07 -1.7836094e-06 1.42613e-07 -515.60011 0 Loop time of 0.989692 on 1 procs for 671 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.598061033 -515.600107516 -515.600107516 Force two-norm initial, final = 0.663654 1.53095e-09 Force max component initial, final = 0.558968 1.40933e-09 Final line search alpha, max atom move = 1 1.40933e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80415 | 0.80415 | 0.80415 | 0.0 | 81.25 Neigh | 0.067767 | 0.067767 | 0.067767 | 0.0 | 6.85 Comm | 0.030802 | 0.030802 | 0.030802 | 0.0 | 3.11 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.08 Other | | 0.086 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113352 -515.65588 -515.65588 -115.13703 452.1751 -213.93592 -583.65026 -515.65588 0 1113400 -515.65754 -515.65754 29.653273 33.329603 32.451428 23.178788 -515.65754 0 1113500 -515.65761 -515.65761 -0.64196304 -0.536855 2.7347814 -4.1238155 -515.65761 0 1113600 -515.65761 -515.65761 -2.6805524 -4.3182291 -2.2793176 -1.4441104 -515.65761 0 1113700 -515.65761 -515.65761 0.012865425 -0.13935168 -0.25249316 0.43044111 -515.65761 0 1113800 -515.65761 -515.65761 0.39731425 0.15688446 0.47288265 0.56217565 -515.65761 0 1113900 -515.65761 -515.65761 -0.26697214 -0.23021731 -0.17258148 -0.39811762 -515.65761 0 1114000 -515.65761 -515.65761 0.25165746 -0.022240754 0.24583953 0.53137361 -515.65761 0 1114027 -515.65761 -515.65761 0.066715893 0.095031077 -0.088971388 0.19408799 -515.65761 0 Loop time of 0.934663 on 1 procs for 675 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.655878797 -515.657610221 -515.657610221 Force two-norm initial, final = 0.633569 0.00021022 Force max component initial, final = 0.461138 0.000153364 Final line search alpha, max atom move = 1 0.000153364 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78668 | 0.78668 | 0.78668 | 0.0 | 84.17 Neigh | 0.035772 | 0.035772 | 0.035772 | 0.0 | 3.83 Comm | 0.028045 | 0.028045 | 0.028045 | 0.0 | 3.00 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.08 Other | | 0.08328 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114027 -515.70765 -515.70765 -93.892203 510.74158 -233.09744 -559.32075 -515.70765 0 1114100 -515.70898 -515.70898 5.8289626 30.315172 -2.0198472 -10.808437 -515.70898 0 1114200 -515.70902 -515.70902 -0.64643466 -0.069841486 -1.245698 -0.6237645 -515.70902 0 1114300 -515.70902 -515.70902 -0.4242548 -0.20768993 -0.15137442 -0.91370005 -515.70902 0 1114400 -515.70902 -515.70902 -0.24671439 -0.16935636 -0.29209538 -0.27869143 -515.70902 0 1114500 -515.70902 -515.70902 -0.14627387 -0.3360101 -0.28405896 0.18124744 -515.70902 0 1114600 -515.70902 -515.70902 -0.053663173 -0.079631865 -0.059000009 -0.022357646 -515.70902 0 1114700 -515.70902 -515.70902 -0.037148727 -0.085043128 0.013743602 -0.040146655 -515.70902 0 1114800 -515.70902 -515.70902 -0.013864523 -0.02167689 0.0033024349 -0.023219114 -515.70902 0 1114900 -515.70902 -515.70902 -0.00026391438 -0.00015520557 0.0050423033 -0.0056788409 -515.70902 0 1115000 -515.70902 -515.70902 0.00047251805 -0.0028312644 0.00094862408 0.0033001945 -515.70902 0 1115100 -515.70902 -515.70902 0.0017312173 0.0017988104 0.0018079023 0.0015869394 -515.70902 0 1115101 -515.70902 -515.70902 -8.9437434e-06 2.5709038e-05 -6.0978124e-06 -4.6442456e-05 -515.70902 0 Loop time of 1.48017 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.707652868 -515.709017261 -515.709017261 Force two-norm initial, final = 0.644717 1.90151e-07 Force max component initial, final = 0.441848 4.08606e-08 Final line search alpha, max atom move = 1 4.08606e-08 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2638 | 1.2638 | 1.2638 | 0.0 | 85.38 Neigh | 0.035801 | 0.035801 | 0.035801 | 0.0 | 2.42 Comm | 0.043434 | 0.043434 | 0.043434 | 0.0 | 2.93 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.02 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.09 Other | | 0.1356 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115101 -515.74499 -515.74499 -109.86654 395.74148 -303.15037 -422.19074 -515.74499 0 1115200 -515.74576 -515.74576 -2.7545027 -9.8793908 5.8492438 -4.2333613 -515.74576 0 1115300 -515.74576 -515.74576 1.7483344 4.9253619 -3.9998046 4.3194459 -515.74576 0 1115400 -515.74577 -515.74577 0.25695436 1.4551612 -0.38594303 -0.29835509 -515.74577 0 1115500 -515.74577 -515.74577 0.00020380265 0.049542412 0.27861543 -0.32754643 -515.74577 0 1115600 -515.74577 -515.74577 0.00013104743 0.0010473381 0.00057723342 -0.0012314292 -515.74577 0 1115700 -515.74577 -515.74577 3.2082998e-05 -3.7545027e-05 -0.00017996634 0.00031376036 -515.74577 0 1115800 -515.74577 -515.74577 -4.3512732e-06 -2.6282965e-06 -3.9544874e-06 -6.4710357e-06 -515.74577 0 1115900 -515.74577 -515.74577 1.2244471e-08 1.3149246e-08 7.5194717e-09 1.6064696e-08 -515.74577 0 1115985 -515.74577 -515.74577 -5.632772e-10 -2.06543e-09 4.6562089e-09 -4.2806105e-09 -515.74577 0 Loop time of 1.2331 on 1 procs for 884 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.744992913 -515.745766696 -515.745766696 Force two-norm initial, final = 0.527452 6.02477e-12 Force max component initial, final = 0.333474 3.67786e-12 Final line search alpha, max atom move = 1 3.67786e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0359 | 1.0359 | 1.0359 | 0.0 | 84.01 Neigh | 0.049026 | 0.049026 | 0.049026 | 0.0 | 3.98 Comm | 0.037022 | 0.037022 | 0.037022 | 0.0 | 3.00 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.08 Other | | 0.1099 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115985 -515.75759 -515.75759 -77.787784 231.92015 -370.71871 -94.564795 -515.75759 0 1116000 -515.75769 -515.75769 3.7510209 36.169595 4.6808732 -29.597406 -515.75769 0 1116100 -515.7577 -515.7577 -3.1317778 -3.6874915 -5.0732474 -0.63459459 -515.7577 0 1116200 -515.7577 -515.7577 2.4113615 4.1843271 2.2833138 0.76644358 -515.7577 0 1116300 -515.7577 -515.7577 -0.1958873 -0.78926405 -0.058797992 0.26040014 -515.7577 0 1116400 -515.7577 -515.7577 0.006593481 0.0074991963 0.048220213 -0.035938966 -515.7577 0 1116500 -515.7577 -515.7577 0.00080960506 0.00094290522 0.00063324895 0.000852661 -515.7577 0 1116600 -515.7577 -515.7577 1.4760142e-07 -8.8495922e-07 9.8750851e-07 3.4025497e-07 -515.7577 0 1116697 -515.7577 -515.7577 5.9757027e-09 7.9277203e-09 2.591209e-09 7.4081789e-09 -515.7577 0 Loop time of 0.982525 on 1 procs for 712 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.757586283 -515.757700252 -515.757700252 Force two-norm initial, final = 0.355489 1.93433e-11 Force max component initial, final = 0.292782 6.25978e-12 Final line search alpha, max atom move = 1 6.25978e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85379 | 0.85379 | 0.85379 | 0.0 | 86.90 Neigh | 0.008955 | 0.008955 | 0.008955 | 0.0 | 0.91 Comm | 0.028314 | 0.028314 | 0.028314 | 0.0 | 2.88 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.09 Other | | 0.09045 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116697 -515.73848 -515.73848 30.448379 118.66854 -312.68198 285.35857 -515.73848 0 1116700 -515.73853 -515.73853 -75.867949 -310.82112 -7.2075293 90.424802 -515.73853 0 1116800 -515.73885 -515.73885 -4.5853027 -5.3789808 -3.6353396 -4.7415878 -515.73885 0 1116900 -515.73886 -515.73886 -0.015651939 0.59044728 0.32930706 -0.96671015 -515.73886 0 1117000 -515.73886 -515.73886 0.19651403 0.16230876 -0.14692746 0.57416079 -515.73886 0 1117100 -515.73886 -515.73886 -0.62165076 -0.46122116 -0.80329121 -0.60043992 -515.73886 0 1117200 -515.73886 -515.73886 -0.00025718855 -0.0020462816 0.00058163968 0.00069307631 -515.73886 0 1117300 -515.73886 -515.73886 -9.3036717e-05 -0.0011070821 -0.0015913185 0.0024192904 -515.73886 0 1117400 -515.73886 -515.73886 -2.8453502e-05 -5.720041e-05 -9.4217779e-05 6.6057683e-05 -515.73886 0 1117500 -515.73886 -515.73886 1.8778443e-07 4.5641304e-07 -1.3334096e-07 2.4028122e-07 -515.73886 0 1117582 -515.73886 -515.73886 4.3561432e-09 1.5186611e-08 6.0357859e-09 -8.1539668e-09 -515.73886 0 Loop time of 1.21876 on 1 procs for 885 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.7384751 -515.738863182 -515.738863182 Force two-norm initial, final = 0.355326 1.67313e-11 Force max component initial, final = 0.246932 1.19934e-11 Final line search alpha, max atom move = 1 1.19934e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0434 | 1.0434 | 1.0434 | 0.0 | 85.61 Neigh | 0.02784 | 0.02784 | 0.02784 | 0.0 | 2.28 Comm | 0.035713 | 0.035713 | 0.035713 | 0.0 | 2.93 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.09 Other | | 0.1106 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117582 -515.68652 -515.68652 163.23653 90.715868 -245.66329 644.65701 -515.68652 0 1117600 -515.6879 -515.6879 -96.895797 -286.16888 54.331867 -58.850374 -515.6879 0 1117700 -515.68816 -515.68816 5.3874566 8.6873334 17.98859 -10.513553 -515.68816 0 1117800 -515.68816 -515.68816 7.3984561 3.7228514 11.238729 7.2337883 -515.68816 0 1117900 -515.68816 -515.68816 -0.071660224 -0.043887576 -0.074186416 -0.096906679 -515.68816 0 1118000 -515.68816 -515.68816 -0.0013730309 -0.0020367541 -0.0080608896 0.0059785511 -515.68816 0 1118100 -515.68816 -515.68816 -0.0001510217 -0.0011461658 -0.00049307357 0.0011861743 -515.68816 0 1118200 -515.68816 -515.68816 -9.8676228e-08 6.5400103e-07 -5.7815168e-07 -3.7187803e-07 -515.68816 0 1118300 -515.68816 -515.68816 -2.6134793e-08 -2.1937329e-08 -5.2135684e-08 -4.331365e-09 -515.68816 0 1118311 -515.68816 -515.68816 -5.3395172e-09 -2.8102203e-09 -3.5747035e-09 -9.6336278e-09 -515.68816 0 Loop time of 1.03602 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.686519532 -515.688164707 -515.688164707 Force two-norm initial, final = 0.577368 1.18721e-11 Force max component initial, final = 0.509134 7.60754e-12 Final line search alpha, max atom move = 1 7.60754e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86792 | 0.86792 | 0.86792 | 0.0 | 83.77 Neigh | 0.042389 | 0.042389 | 0.042389 | 0.0 | 4.09 Comm | 0.031376 | 0.031376 | 0.031376 | 0.0 | 3.03 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.08 Other | | 0.09326 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118311 -515.60674 -515.60674 273.25504 19.909723 -182.91854 982.77393 -515.60674 0 1118400 -515.61054 -515.61054 -7.3086793 -6.1482713 -1.5997641 -14.178003 -515.61054 0 1118500 -515.61057 -515.61057 4.1055051 2.6665612 4.0066584 5.6432957 -515.61057 0 1118600 -515.61057 -515.61057 -0.33073506 0.25120799 -0.80818912 -0.43522405 -515.61057 0 1118700 -515.61057 -515.61057 0.00040349566 -0.0084362185 0.0084336797 0.0012130258 -515.61057 0 1118800 -515.61057 -515.61057 1.4205612e-07 3.5363473e-07 -5.1152197e-09 7.7648852e-08 -515.61057 0 1118900 -515.61057 -515.61057 6.0321029e-08 3.7544792e-07 -2.8576018e-07 9.1275345e-08 -515.61057 0 1119000 -515.61057 -515.61057 -3.6320722e-09 -5.8077838e-09 2.0523652e-09 -7.140798e-09 -515.61057 0 1119100 -515.61057 -515.61057 1.5729163e-10 -1.0348504e-09 -5.3069478e-10 2.0374201e-09 -515.61057 0 1119117 -515.61057 -515.61057 2.5935413e-09 -9.2454003e-10 6.8438813e-09 1.8612827e-09 -515.61057 0 Loop time of 1.12189 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.606738112 -515.610570488 -515.610570488 Force two-norm initial, final = 0.836303 5.9846e-12 Force max component initial, final = 0.776301 5.40782e-12 Final line search alpha, max atom move = 1 5.40782e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95242 | 0.95242 | 0.95242 | 0.0 | 84.89 Neigh | 0.034395 | 0.034395 | 0.034395 | 0.0 | 3.07 Comm | 0.033044 | 0.033044 | 0.033044 | 0.0 | 2.95 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.08 Other | | 0.1009 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119117 -515.51022 -515.51022 336.57835 -92.859001 -129.81638 1232.4104 -515.51022 0 1119200 -515.51614 -515.51614 5.0749461 48.328025 8.8800038 -41.983191 -515.51614 0 1119300 -515.51619 -515.51619 3.599761 -0.20769025 3.5094842 7.497489 -515.51619 0 1119400 -515.51619 -515.51619 1.4051785 3.4120885 1.2375254 -0.43407831 -515.51619 0 1119500 -515.51619 -515.51619 1.1008024 0.85673881 1.0840302 1.3616382 -515.51619 0 1119600 -515.51619 -515.51619 0.012137588 -0.082955069 0.00034831996 0.11901951 -515.51619 0 1119700 -515.51619 -515.51619 0.0029731977 0.0041367709 0.0036840866 0.0010987355 -515.51619 0 1119800 -515.51619 -515.51619 2.3500991e-05 -0.00032381685 0.00017852268 0.00021579714 -515.51619 0 1119900 -515.51619 -515.51619 -2.5071436e-09 -1.2168588e-08 1.0467469e-08 -5.8203116e-09 -515.51619 0 1120000 -515.51619 -515.51619 -3.3967934e-09 -7.0564072e-09 8.6095393e-09 -1.1743512e-08 -515.51619 0 1120014 -515.51619 -515.51619 -7.3175912e-09 -9.2456198e-09 -7.4480987e-09 -5.259055e-09 -515.51619 0 Loop time of 1.24505 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.510221097 -515.516189651 -515.516189651 Force two-norm initial, final = 1.04177 1.22658e-11 Force max component initial, final = 0.973763 7.30877e-12 Final line search alpha, max atom move = 1 7.30877e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0549 | 1.0549 | 1.0549 | 0.0 | 84.72 Neigh | 0.040739 | 0.040739 | 0.040739 | 0.0 | 3.27 Comm | 0.036659 | 0.036659 | 0.036659 | 0.0 | 2.94 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.09 Other | | 0.1115 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120014 -515.40661 -515.40661 362.77289 -196.78491 -103.35366 1388.4572 -515.40661 0 1120100 -515.41359 -515.41359 33.766354 84.795063 -17.838233 34.342233 -515.41359 0 1120200 -515.41364 -515.41364 6.6016768 10.065123 1.3403353 8.3995726 -515.41364 0 1120300 -515.41364 -515.41364 -2.4280544 -2.3800688 -0.83302981 -4.0710647 -515.41364 0 1120400 -515.41364 -515.41364 -0.0015677211 0.021119944 -0.044021312 0.018198205 -515.41364 0 1120500 -515.41364 -515.41364 -7.9640177e-06 -0.00036974003 0.00024470481 0.00010114317 -515.41364 0 1120600 -515.41364 -515.41364 6.6251831e-07 3.5590003e-07 5.8316358e-07 1.0484913e-06 -515.41364 0 1120700 -515.41364 -515.41364 -3.1284175e-08 1.2337039e-07 -7.2743578e-08 -1.4447934e-07 -515.41364 0 1120746 -515.41364 -515.41364 -5.8507373e-10 1.3805731e-09 3.1075071e-09 -6.2433013e-09 -515.41364 0 Loop time of 1.03583 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.406613138 -515.413641026 -515.413641026 Force two-norm initial, final = 1.17814 6.38685e-12 Force max component initial, final = 1.09744 4.93396e-12 Final line search alpha, max atom move = 1 4.93396e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86746 | 0.86746 | 0.86746 | 0.0 | 83.75 Neigh | 0.043538 | 0.043538 | 0.043538 | 0.0 | 4.20 Comm | 0.031279 | 0.031279 | 0.031279 | 0.0 | 3.02 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.08 Other | | 0.09254 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120746 -515.30137 -515.30137 352.81613 -254.63927 -107.17916 1420.2668 -515.30137 0 1120800 -515.30848 -515.30848 15.902168 -32.084829 -2.7719417 82.563275 -515.30848 0 1120900 -515.30862 -515.30862 0.41358607 3.090108 -0.17211242 -1.6772373 -515.30862 0 1121000 -515.30862 -515.30862 0.0010642616 1.3446097 -0.36991832 -0.97149862 -515.30862 0 1121100 -515.30862 -515.30862 -0.46937146 -0.47213522 -0.43188181 -0.50409736 -515.30862 0 1121183 -515.30862 -515.30862 9.4586788e-05 0.0033548603 -0.0012129374 -0.0018581626 -515.30862 0 Loop time of 0.652948 on 1 procs for 437 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.301368445 -515.308624005 -515.308624005 Force two-norm initial, final = 1.2142 1.22456e-05 Force max component initial, final = 1.12293 3.37174e-06 Final line search alpha, max atom move = 1 3.37174e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53272 | 0.53272 | 0.53272 | 0.0 | 81.59 Neigh | 0.041739 | 0.041739 | 0.041739 | 0.0 | 6.39 Comm | 0.020295 | 0.020295 | 0.020295 | 0.0 | 3.11 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.09 Other | | 0.05752 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121183 -515.20105 -515.20105 443.99945 -141.86672 -37.070993 1510.9361 -515.20105 0 1121200 -515.20767 -515.20767 -17.424932 -135.24378 59.776778 23.19221 -515.20767 0 1121300 -515.2087 -515.2087 -12.911644 -3.5435424 -26.181628 -9.0097627 -515.2087 0 1121400 -515.20871 -515.20871 -0.36521824 -0.059766509 -0.55091877 -0.48496945 -515.20871 0 1121500 -515.20871 -515.20871 0.10943575 1.3038803 -0.7973057 -0.17826732 -515.20871 0 1121600 -515.20871 -515.20871 0.0020778341 0.0027857902 0.0021171106 0.0013306016 -515.20871 0 1121700 -515.20871 -515.20871 1.1861862e-05 1.5845248e-05 7.627507e-06 1.2112832e-05 -515.20871 0 1121800 -515.20871 -515.20871 2.4621306e-07 3.4650944e-07 1.2676225e-07 2.6536749e-07 -515.20871 0 1121854 -515.20871 -515.20871 -1.3205977e-08 -1.7399523e-08 -1.819481e-08 -4.023598e-09 -515.20871 0 Loop time of 0.949954 on 1 procs for 671 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.201045918 -515.208707381 -515.208707381 Force two-norm initial, final = 1.2686 2.61166e-11 Force max component initial, final = 1.19498 1.43952e-11 Final line search alpha, max atom move = 1 1.43952e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78989 | 0.78989 | 0.78989 | 0.0 | 83.15 Neigh | 0.046291 | 0.046291 | 0.046291 | 0.0 | 4.87 Comm | 0.028583 | 0.028583 | 0.028583 | 0.0 | 3.01 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.08 Other | | 0.08422 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121854 -515.24092 -515.24092 -203.95814 -52.313004 15.694159 -575.25557 -515.24092 0 1121900 -515.2417 -515.2417 18.078841 15.139914 -4.3701533 43.466762 -515.2417 0 1122000 -515.24177 -515.24177 19.457926 9.8874616 26.956263 21.530052 -515.24177 0 1122100 -515.24178 -515.24178 -0.20258611 -1.2466846 -0.025439927 0.66436621 -515.24178 0 1122200 -515.24178 -515.24178 -0.75216162 -0.77122981 -1.1772117 -0.30804335 -515.24178 0 1122300 -515.24178 -515.24178 0.11313108 0.19276098 -0.050131795 0.19676405 -515.24178 0 1122400 -515.24178 -515.24178 0.068339473 0.13778398 0.039856743 0.027377698 -515.24178 0 1122500 -515.24178 -515.24178 0.025862939 -0.059913607 0.0538565 0.083645925 -515.24178 0 1122600 -515.24178 -515.24178 0.016102752 0.12190721 -0.096426093 0.022827135 -515.24178 0 1122700 -515.24178 -515.24178 9.1320842e-05 8.3251e-05 0.00011199096 7.8720565e-05 -515.24178 0 1122728 -515.24178 -515.24178 1.3401199e-06 -4.286039e-06 7.1710756e-06 1.135323e-06 -515.24178 0 Loop time of 1.27642 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.240922988 -515.241776007 -515.241776007 Force two-norm initial, final = 0.472244 6.9506e-09 Force max component initial, final = 0.455139 5.6727e-09 Final line search alpha, max atom move = 1 5.6727e-09 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0411 | 1.0411 | 1.0411 | 0.0 | 81.56 Neigh | 0.083441 | 0.083441 | 0.083441 | 0.0 | 6.54 Comm | 0.039406 | 0.039406 | 0.039406 | 0.0 | 3.09 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.09 Other | | 0.1112 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122728 -515.14506 -515.14506 397.79709 -232.99504 7.6802077 1418.7061 -515.14506 0 1122800 -515.1515 -515.1515 -109.59057 -92.246646 -35.18333 -201.34173 -515.1515 0 1122900 -515.1516 -515.1516 -16.231773 -26.520497 -17.303406 -4.871417 -515.1516 0 1123000 -515.1516 -515.1516 0.52352481 0.51266681 0.5715506 0.48635701 -515.1516 0 1123100 -515.1516 -515.1516 -0.0043808875 -0.011544382 0.018492734 -0.020091014 -515.1516 0 1123200 -515.1516 -515.1516 -0.031367133 -0.036407869 -0.037354415 -0.020339115 -515.1516 0 1123300 -515.1516 -515.1516 -0.0058209089 -0.0082028673 -0.0060007995 -0.0032590599 -515.1516 0 1123400 -515.1516 -515.1516 -0.00077116197 -0.0014026003 -0.00050271869 -0.00040816689 -515.1516 0 1123500 -515.1516 -515.1516 -6.6710106e-07 -5.4463168e-07 -6.9616649e-07 -7.6050499e-07 -515.1516 0 1123600 -515.1516 -515.1516 -3.4362001e-08 -4.7344977e-08 -2.886287e-09 -5.285474e-08 -515.1516 0 1123603 -515.1516 -515.1516 4.4255119e-09 6.9589938e-09 -5.9992218e-10 6.9174641e-09 -515.1516 0 Loop time of 1.25268 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.145064156 -515.1515993 -515.1515993 Force two-norm initial, final = 1.19742 9.14616e-12 Force max component initial, final = 1.12228 5.50774e-12 Final line search alpha, max atom move = 1 5.50774e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0466 | 1.0466 | 1.0466 | 0.0 | 83.55 Neigh | 0.055148 | 0.055148 | 0.055148 | 0.0 | 4.40 Comm | 0.03781 | 0.03781 | 0.03781 | 0.0 | 3.02 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.08 Other | | 0.1119 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123603 -515.0679 -515.0679 386.23531 -221.4639 47.945011 1332.2248 -515.0679 0 1123700 -515.07342 -515.07342 -14.499027 40.246526 -74.822884 -8.920722 -515.07342 0 1123800 -515.07345 -515.07345 -3.145265 -2.5509298 -5.1673993 -1.717466 -515.07345 0 1123900 -515.07345 -515.07345 1.5696339 1.7154458 1.5356526 1.4578032 -515.07345 0 1124000 -515.07345 -515.07345 0.3434392 0.42587805 0.16040922 0.44403032 -515.07345 0 1124100 -515.07345 -515.07345 -0.3855454 -0.40588599 -0.53166633 -0.21908387 -515.07345 0 1124139 -515.07345 -515.07345 0.15137488 0.19319868 0.13469472 0.12623123 -515.07345 0 Loop time of 0.746326 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.067904387 -515.07344864 -515.07344864 Force two-norm initial, final = 1.12177 0.000275777 Force max component initial, final = 1.05425 0.000152961 Final line search alpha, max atom move = 1 0.000152961 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61629 | 0.61629 | 0.61629 | 0.0 | 82.58 Neigh | 0.040689 | 0.040689 | 0.040689 | 0.0 | 5.45 Comm | 0.023269 | 0.023269 | 0.023269 | 0.0 | 3.12 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.08 Other | | 0.0654 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124139 -515.00399 -515.00399 313.73495 -298.59137 33.717053 1206.0792 -515.00399 0 1124200 -515.00805 -515.00805 11.719401 3.2374176 41.479365 -9.5585788 -515.00805 0 1124300 -515.00814 -515.00814 -5.2303604 -2.4501038 -5.209554 -8.0314233 -515.00814 0 1124400 -515.00814 -515.00814 -0.49245407 -0.31445339 -0.063548744 -1.0993601 -515.00814 0 1124500 -515.00814 -515.00814 0.39149967 0.35053692 0.5222845 0.30167759 -515.00814 0 1124600 -515.00814 -515.00814 0.049832603 0.017696996 0.13466689 -0.0028660719 -515.00814 0 1124700 -515.00814 -515.00814 0.049490884 0.052069646 0.071222012 0.025180993 -515.00814 0 1124800 -515.00814 -515.00814 0.085352875 0.12134627 0.055714358 0.078997996 -515.00814 0 1124900 -515.00814 -515.00814 -0.030463544 -0.047347057 0.020284794 -0.064328368 -515.00814 0 1124997 -515.00814 -515.00814 0.0022651628 -0.0011560719 0.0033550603 0.0045965 -515.00814 0 Loop time of 1.21884 on 1 procs for 858 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.003986837 -515.008137226 -515.008137226 Force two-norm initial, final = 1.02557 5.0268e-06 Force max component initial, final = 0.954761 3.63833e-06 Final line search alpha, max atom move = 1 3.63833e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.011 | 1.011 | 1.011 | 0.0 | 82.95 Neigh | 0.05964 | 0.05964 | 0.05964 | 0.0 | 4.89 Comm | 0.03731 | 0.03731 | 0.03731 | 0.0 | 3.06 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.09 Other | | 0.1096 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124997 -514.95314 -514.95314 266.07547 -219.46699 21.005912 996.6875 -514.95314 0 1125000 -514.95366 -514.95366 391.42474 148.99324 -189.88526 1215.1662 -514.95366 0 1125100 -514.95585 -514.95585 9.1573957 -18.932942 41.416214 4.9889156 -514.95585 0 1125200 -514.95586 -514.95586 -2.5945761 -3.8835004 -0.79681154 -3.1034165 -514.95586 0 1125300 -514.95586 -514.95586 0.49094271 -0.40694087 0.79354068 1.0862283 -514.95586 0 1125400 -514.95586 -514.95586 -0.31478691 -0.14378433 -0.12357719 -0.67699921 -514.95586 0 1125500 -514.95586 -514.95586 -0.26848765 -0.42551624 0.39320208 -0.7731488 -514.95586 0 1125600 -514.95586 -514.95586 0.011082605 0.012423676 0.0089789646 0.011845175 -514.95586 0 1125700 -514.95586 -514.95586 3.9406488e-05 2.1568332e-05 5.1739493e-05 4.4911638e-05 -514.95586 0 1125800 -514.95586 -514.95586 1.5212964e-08 1.9874901e-07 -6.8218551e-08 -8.4891563e-08 -514.95586 0 1125804 -514.95586 -514.95586 2.1289677e-08 1.7549454e-08 3.1483089e-08 1.4836488e-08 -514.95586 0 Loop time of 1.0983 on 1 procs for 807 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.953140884 -514.955857724 -514.955857724 Force two-norm initial, final = 0.841731 1.64944e-10 Force max component initial, final = 0.789227 3.23122e-11 Final line search alpha, max atom move = 1 3.23122e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9214 | 0.9214 | 0.9214 | 0.0 | 83.89 Neigh | 0.044431 | 0.044431 | 0.044431 | 0.0 | 4.05 Comm | 0.033214 | 0.033214 | 0.033214 | 0.0 | 3.02 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.09 Other | | 0.09804 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125804 -514.91538 -514.91538 142.28561 -173.65265 -50.957702 651.46719 -514.91538 0 1125900 -514.91677 -514.91677 2.5203444 5.4758073 2.5828521 -0.49762605 -514.91677 0 1126000 -514.91677 -514.91677 0.88541682 1.253791 -3.0939483 4.4964078 -514.91677 0 1126100 -514.91677 -514.91677 1.1390123 -0.27130422 1.9011843 1.7871568 -514.91677 0 1126200 -514.91677 -514.91677 -0.00020314662 -0.00061173714 0.0003556101 -0.00035331281 -514.91677 0 1126300 -514.91677 -514.91677 -9.6034392e-06 -7.3091426e-06 -1.3843017e-05 -7.6581579e-06 -514.91677 0 1126400 -514.91677 -514.91677 6.0924397e-10 -2.1986008e-09 1.5196359e-09 2.5066968e-09 -514.91677 0 1126500 -514.91677 -514.91677 7.9328814e-09 -6.5153828e-09 1.4538383e-08 1.5775644e-08 -514.91677 0 1126585 -514.91677 -514.91677 -1.2350593e-09 -3.3357173e-09 -2.5122286e-10 -1.1823785e-10 -514.91677 0 Loop time of 1.04514 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.915378037 -514.916769682 -514.916769682 Force two-norm initial, final = 0.563385 3.01404e-12 Force max component initial, final = 0.515981 2.64246e-12 Final line search alpha, max atom move = 1 2.64246e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89074 | 0.89074 | 0.89074 | 0.0 | 85.23 Neigh | 0.026608 | 0.026608 | 0.026608 | 0.0 | 2.55 Comm | 0.031058 | 0.031058 | 0.031058 | 0.0 | 2.97 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.09 Other | | 0.09568 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126585 -514.88955 -514.88955 61.054638 -125.47541 -83.337827 391.97715 -514.88955 0 1126600 -514.89007 -514.89007 -21.377042 10.342469 -8.5502958 -65.9233 -514.89007 0 1126700 -514.89012 -514.89012 -2.4604226 -3.3947045 -2.8444311 -1.142132 -514.89012 0 1126800 -514.89012 -514.89012 -0.042176235 -0.14984811 -0.072075302 0.09539471 -514.89012 0 1126864 -514.89012 -514.89012 0.13568959 0.13309165 0.15151502 0.12246209 -514.89012 0 Loop time of 0.367641 on 1 procs for 279 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.889553757 -514.890122308 -514.890122308 Force two-norm initial, final = 0.352506 0.000202943 Force max component initial, final = 0.310496 0.000120028 Final line search alpha, max atom move = 1 0.000120028 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30346 | 0.30346 | 0.30346 | 0.0 | 82.54 Neigh | 0.020152 | 0.020152 | 0.020152 | 0.0 | 5.48 Comm | 0.011688 | 0.011688 | 0.011688 | 0.0 | 3.18 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.08 Other | | 0.03198 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126864 -514.87558 -514.87558 38.494335 -43.379489 -60.176188 219.03868 -514.87558 0 1126900 -514.87575 -514.87575 -12.97814 -20.815951 0.34152563 -18.459995 -514.87575 0 1127000 -514.87576 -514.87576 0.5928473 -1.7757914 1.5409816 2.0133518 -514.87576 0 1127100 -514.87576 -514.87576 -0.32361577 -0.7635583 0.40769842 -0.61498745 -514.87576 0 1127200 -514.87576 -514.87576 -0.023469033 0.082839898 -0.14214891 -0.011098087 -514.87576 0 1127300 -514.87576 -514.87576 -0.00048642945 -0.0026898578 0.00023418449 0.00099638498 -514.87576 0 1127400 -514.87576 -514.87576 -3.225437e-07 -5.7818407e-06 2.5041468e-06 2.3100628e-06 -514.87576 0 1127500 -514.87576 -514.87576 -2.8382411e-09 -2.2848737e-09 8.3893737e-11 -6.3137433e-09 -514.87576 0 1127538 -514.87576 -514.87576 3.506343e-09 3.7543367e-09 1.7994672e-09 4.9652252e-09 -514.87576 0 Loop time of 0.92939 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.87558133 -514.875757626 -514.875757626 Force two-norm initial, final = 0.194051 6.84831e-12 Force max component initial, final = 0.173516 3.93321e-12 Final line search alpha, max atom move = 1 3.93321e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79948 | 0.79948 | 0.79948 | 0.0 | 86.02 Neigh | 0.013786 | 0.013786 | 0.013786 | 0.0 | 1.48 Comm | 0.02754 | 0.02754 | 0.02754 | 0.0 | 2.96 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.09 Other | | 0.08758 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127538 -514.87406 -514.87406 2.2853707 32.219931 -47.173118 21.809299 -514.87406 0 1127600 -514.87407 -514.87407 0.071440845 0.028089181 0.26328241 -0.077049054 -514.87407 0 1127700 -514.87408 -514.87408 -0.081991924 -0.089451034 -0.029717121 -0.12680762 -514.87408 0 1127800 -514.87408 -514.87408 -0.0001196358 -0.0016987373 0.0007960228 0.00054380709 -514.87408 0 1127900 -514.87408 -514.87408 -4.5842834e-06 1.0416448e-05 5.9480546e-05 -8.3649845e-05 -514.87408 0 1128000 -514.87408 -514.87408 3.9481337e-08 1.6171953e-08 -5.2836267e-08 1.5510833e-07 -514.87408 0 1128059 -514.87408 -514.87408 -1.7466749e-08 -3.5352579e-08 -2.1585254e-08 4.5375879e-09 -514.87408 0 Loop time of 0.663859 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.874062924 -514.874075095 -514.874075095 Force two-norm initial, final = 0.0512389 3.438e-11 Force max component initial, final = 0.0373706 2.80059e-11 Final line search alpha, max atom move = 1 2.80059e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58227 | 0.58227 | 0.58227 | 0.0 | 87.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019113 | 0.019113 | 0.019113 | 0.0 | 2.88 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.09 Other | | 0.06173 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128059 -514.88498 -514.88498 -37.435313 106.53607 -39.397457 -179.44455 -514.88498 0 1128100 -514.88509 -514.88509 1.6269297 0.90504391 7.429709 -3.4539639 -514.88509 0 1128200 -514.8851 -514.8851 -0.60568359 0.13602363 -1.1428486 -0.81022583 -514.8851 0 1128300 -514.8851 -514.8851 -0.086715659 -0.13639812 -0.0023482997 -0.12140056 -514.8851 0 1128400 -514.8851 -514.8851 -0.012314422 -0.04460391 0.015388074 -0.0077274308 -514.8851 0 1128500 -514.8851 -514.8851 2.6486548e-06 -7.5156762e-05 4.3720029e-05 3.9382698e-05 -514.8851 0 1128600 -514.8851 -514.8851 -5.7792561e-09 -7.0352082e-09 -1.7885978e-09 -8.5139624e-09 -514.8851 0 1128700 -514.8851 -514.8851 -4.4400151e-09 3.5715896e-10 -6.6368938e-09 -7.0403105e-09 -514.8851 0 1128800 -514.8851 -514.8851 1.9240795e-09 4.5903095e-09 2.4675633e-09 -1.2856343e-09 -514.8851 0 1128818 -514.8851 -514.8851 -5.2460834e-10 -6.6922524e-10 1.1040176e-09 -2.0086173e-09 -514.8851 0 Loop time of 1.00578 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.884982483 -514.88509611 -514.88509611 Force two-norm initial, final = 0.1753 2.55677e-12 Force max component initial, final = 0.142157 1.59126e-12 Final line search alpha, max atom move = 1 1.59126e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86774 | 0.86774 | 0.86774 | 0.0 | 86.28 Neigh | 0.014537 | 0.014537 | 0.014537 | 0.0 | 1.45 Comm | 0.02937 | 0.02937 | 0.02937 | 0.0 | 2.92 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.08 Other | | 0.09308 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128818 -514.9082 -514.9082 -74.323903 180.86798 -31.020886 -372.8188 -514.9082 0 1128900 -514.90867 -514.90867 0.43246805 -5.8525692 2.0961918 5.0537815 -514.90867 0 1129000 -514.90867 -514.90867 0.12058522 -0.6278921 0.94748136 0.042166407 -514.90867 0 1129100 -514.90867 -514.90867 0.22260705 0.45143425 -0.013046149 0.22943306 -514.90867 0 1129200 -514.90867 -514.90867 -0.00099227349 -0.0073646151 0.00091057642 0.0034772182 -514.90867 0 1129300 -514.90867 -514.90867 1.4180393e-06 1.0535442e-06 1.1211702e-06 2.0794037e-06 -514.90867 0 1129400 -514.90867 -514.90867 -1.175585e-08 -2.8326729e-09 -3.1825431e-08 -6.094469e-10 -514.90867 0 1129500 -514.90867 -514.90867 3.9865e-09 7.9751432e-09 7.2618636e-09 -3.2775069e-09 -514.90867 0 1129531 -514.90867 -514.90867 4.5185237e-09 5.1914029e-09 2.8125252e-09 5.551643e-09 -514.90867 0 Loop time of 0.959455 on 1 procs for 713 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.908199157 -514.908674144 -514.908674144 Force two-norm initial, final = 0.344261 6.64349e-12 Force max component initial, final = 0.295339 4.39807e-12 Final line search alpha, max atom move = 1 4.39807e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8253 | 0.8253 | 0.8253 | 0.0 | 86.02 Neigh | 0.015324 | 0.015324 | 0.015324 | 0.0 | 1.60 Comm | 0.028396 | 0.028396 | 0.028396 | 0.0 | 2.96 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.09 Other | | 0.08942 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129531 -514.94338 -514.94338 -101.6607 263.04491 -21.050644 -546.97635 -514.94338 0 1129600 -514.9444 -514.9444 -15.405668 -0.039146797 4.3813782 -50.559235 -514.9444 0 1129700 -514.94443 -514.94443 -0.4106287 -2.0209516 0.17215811 0.61690742 -514.94443 0 1129800 -514.94443 -514.94443 1.8866838 4.3820208 2.1252115 -0.84718089 -514.94443 0 1129900 -514.94443 -514.94443 -0.00098027863 -0.024608493 0.0055479816 0.016119676 -514.94443 0 1130000 -514.94443 -514.94443 0.003413244 0.0039680465 0.0017167249 0.0045549604 -514.94443 0 1130100 -514.94443 -514.94443 -8.9835523e-05 -0.00012981477 -6.8315618e-05 -7.137618e-05 -514.94443 0 1130164 -514.94443 -514.94443 -5.3312047e-07 -5.5551344e-07 -3.4989286e-07 -6.9395511e-07 -514.94443 0 Loop time of 0.918953 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.943381721 -514.944433882 -514.944433882 Force two-norm initial, final = 0.503961 1.05614e-09 Force max component initial, final = 0.433273 5.49737e-10 Final line search alpha, max atom move = 1 5.49737e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74781 | 0.74781 | 0.74781 | 0.0 | 81.38 Neigh | 0.059873 | 0.059873 | 0.059873 | 0.0 | 6.52 Comm | 0.028786 | 0.028786 | 0.028786 | 0.0 | 3.13 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.08 Other | | 0.08156 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130164 -514.98993 -514.98993 -161.9194 277.08253 -10.823441 -752.01728 -514.98993 0 1130200 -514.99176 -514.99176 -12.046376 7.5304862 -11.780356 -31.889257 -514.99176 0 1130300 -514.99185 -514.99185 0.19787982 0.64180326 1.1193717 -1.1675355 -514.99185 0 1130400 -514.99186 -514.99186 -0.03305406 -0.23164035 0.26764109 -0.13516293 -514.99186 0 1130500 -514.99186 -514.99186 0.26647064 0.21893641 0.0023748451 0.57810067 -514.99186 0 1130597 -514.99186 -514.99186 -0.007955069 -0.00087779918 0.00024466841 -0.023232076 -514.99186 0 Loop time of 0.584816 on 1 procs for 433 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.989928844 -514.991855378 -514.991855378 Force two-norm initial, final = 0.665554 3.42093e-05 Force max component initial, final = 0.595636 1.84024e-05 Final line search alpha, max atom move = 1 1.84024e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49357 | 0.49357 | 0.49357 | 0.0 | 84.40 Neigh | 0.02132 | 0.02132 | 0.02132 | 0.0 | 3.65 Comm | 0.017685 | 0.017685 | 0.017685 | 0.0 | 3.02 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.08 Other | | 0.05166 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130597 -515.04841 -515.04841 -230.16484 272.39163 3.7485798 -966.63474 -515.04841 0 1130600 -515.04924 -515.04924 -94.089798 -1332.104 144.26048 905.57411 -515.04924 0 1130700 -515.05149 -515.05149 -11.641531 -6.9207068 -22.689745 -5.3141408 -515.05149 0 1130800 -515.0515 -515.0515 -0.89848379 2.3324047 0.82477894 -5.852635 -515.0515 0 1130900 -515.0515 -515.0515 -1.482129 -0.6146599 -2.3548792 -1.4768478 -515.0515 0 1131000 -515.0515 -515.0515 -0.14944119 0.018415076 -0.19699365 -0.26974498 -515.0515 0 1131100 -515.0515 -515.0515 0.024332295 0.018644562 0.029224112 0.02512821 -515.0515 0 1131141 -515.0515 -515.0515 0.011286901 0.011446044 0.017718998 0.0046956616 -515.0515 0 Loop time of 0.766555 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.048413335 -515.05149695 -515.05149695 Force two-norm initial, final = 0.832504 2.48214e-05 Force max component initial, final = 0.765517 1.40298e-05 Final line search alpha, max atom move = 1 1.40298e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64542 | 0.64542 | 0.64542 | 0.0 | 84.20 Neigh | 0.02905 | 0.02905 | 0.02905 | 0.0 | 3.79 Comm | 0.022919 | 0.022919 | 0.022919 | 0.0 | 2.99 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.08 Other | | 0.06841 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131141 -515.12002 -515.12002 -372.30151 183.00822 -60.606046 -1239.3067 -515.12002 0 1131200 -515.12467 -515.12467 -15.589104 -66.813343 3.2057767 16.840254 -515.12467 0 1131300 -515.12492 -515.12492 6.8080986 2.4530513 12.537789 5.4334559 -515.12492 0 1131400 -515.12492 -515.12492 -1.1722673 -1.8929983 -1.1124016 -0.51140194 -515.12492 0 1131500 -515.12492 -515.12492 -0.2510824 0.15113854 -0.7615274 -0.14285834 -515.12492 0 1131600 -515.12492 -515.12492 -0.038395636 -0.052895353 -0.025983987 -0.036307569 -515.12492 0 1131700 -515.12492 -515.12492 -0.0029773348 -0.0054709123 0.0049568779 -0.00841797 -515.12492 0 1131800 -515.12492 -515.12492 -0.00074768419 0.00079707897 -0.0023140182 -0.00072611335 -515.12492 0 1131811 -515.12492 -515.12492 0.003151425 0.0017693583 0.00495642 0.0027284967 -515.12492 0 Loop time of 0.992193 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.120022588 -515.124922224 -515.124922224 Force two-norm initial, final = 1.0361 4.72242e-06 Force max component initial, final = 0.981257 3.92313e-06 Final line search alpha, max atom move = 1 3.92313e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80384 | 0.80384 | 0.80384 | 0.0 | 81.02 Neigh | 0.071204 | 0.071204 | 0.071204 | 0.0 | 7.18 Comm | 0.030828 | 0.030828 | 0.030828 | 0.0 | 3.11 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.08 Other | | 0.08536 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 106 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131811 -515.20817 -515.20817 -480.61325 57.227976 -40.977752 -1458.09 -515.20817 0 1131900 -515.21469 -515.21469 -9.9296416 -48.051451 58.094584 -39.832058 -515.21469 0 1132000 -515.21485 -515.21485 1.5102626 1.5626058 1.912308 1.0558741 -515.21485 0 1132100 -515.21486 -515.21486 0.5929497 -1.5009596 2.3252606 0.95454805 -515.21486 0 1132200 -515.21486 -515.21486 -0.13792194 -0.7110266 0.10462837 0.19263242 -515.21486 0 1132300 -515.21486 -515.21486 -0.0014728456 -0.012470484 0.0018012859 0.0062506618 -515.21486 0 1132400 -515.21486 -515.21486 -0.0026007972 -0.0026248851 -0.0021571593 -0.0030203471 -515.21486 0 1132500 -515.21486 -515.21486 -1.4750722e-07 -6.5736402e-06 1.0365891e-05 -4.234772e-06 -515.21486 0 1132600 -515.21486 -515.21486 -2.7752283e-07 -2.2697492e-07 -2.8370983e-07 -3.2188374e-07 -515.21486 0 1132700 -515.21486 -515.21486 -2.3318512e-09 1.9556964e-10 7.6724587e-10 -7.9583692e-09 -515.21486 0 1132740 -515.21486 -515.21486 2.1593991e-08 2.9799894e-08 1.7279477e-08 1.7702602e-08 -515.21486 0 Loop time of 1.36172 on 1 procs for 929 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.208168861 -515.214856331 -515.214856331 Force two-norm initial, final = 1.20347 3.06955e-11 Force max component initial, final = 1.15409 2.3575e-11 Final line search alpha, max atom move = 1 2.3575e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1164 | 1.1164 | 1.1164 | 0.0 | 81.99 Neigh | 0.083804 | 0.083804 | 0.083804 | 0.0 | 6.15 Comm | 0.041826 | 0.041826 | 0.041826 | 0.0 | 3.07 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.08 Other | | 0.1183 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 125 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132740 -515.31271 -515.31271 -498.36254 53.07401 -26.86183 -1521.2998 -515.31271 0 1132800 -515.32009 -515.32009 -39.410047 -134.14651 7.3190181 8.5973491 -515.32009 0 1132900 -515.32023 -515.32023 -4.7727806 -5.3218589 -3.6807662 -5.3157167 -515.32023 0 1133000 -515.32024 -515.32024 0.39563053 1.190372 0.20977741 -0.2132578 -515.32024 0 1133100 -515.32024 -515.32024 -0.0021442797 0.015352215 0.011451098 -0.033236152 -515.32024 0 1133200 -515.32024 -515.32024 -2.4560285e-05 0.00023882421 -2.249982e-05 -0.00029000525 -515.32024 0 1133300 -515.32024 -515.32024 9.3489146e-08 4.4322708e-06 -1.1946212e-05 7.7944088e-06 -515.32024 0 1133400 -515.32024 -515.32024 3.9657716e-09 7.2350335e-09 -2.4076167e-09 7.0698981e-09 -515.32024 0 1133426 -515.32024 -515.32024 7.1632182e-09 1.7354269e-08 1.6990611e-09 2.4363246e-09 -515.32024 0 Loop time of 0.978246 on 1 procs for 686 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.312705452 -515.320235832 -515.320235832 Force two-norm initial, final = 1.25755 1.53888e-11 Force max component initial, final = 1.20359 1.37228e-11 Final line search alpha, max atom move = 1 1.37228e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81288 | 0.81288 | 0.81288 | 0.0 | 83.10 Neigh | 0.049083 | 0.049083 | 0.049083 | 0.0 | 5.02 Comm | 0.029829 | 0.029829 | 0.029829 | 0.0 | 3.05 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.08 Other | | 0.08548 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133426 -515.42902 -515.42902 -462.21906 115.88482 -33.443319 -1469.0987 -515.42902 0 1133500 -515.43635 -515.43635 -7.1792291 -16.912984 -0.021067027 -4.6036361 -515.43635 0 1133600 -515.43646 -515.43646 1.5853801 -2.579897 8.1062692 -0.7702319 -515.43646 0 1133700 -515.43646 -515.43646 0.16983435 -1.021808 0.43922578 1.0920853 -515.43646 0 1133800 -515.43646 -515.43646 -0.44642147 -1.197482 -0.16277804 0.020995599 -515.43646 0 1133900 -515.43646 -515.43646 -1.0701053e-05 -3.3604793e-05 -0.00021357433 0.00021507596 -515.43646 0 1134000 -515.43646 -515.43646 -1.4849979e-05 4.6000201e-05 -2.8066079e-05 -6.2484058e-05 -515.43646 0 1134100 -515.43646 -515.43646 -2.7280668e-09 -1.6615349e-09 -6.7962964e-10 -5.843036e-09 -515.43646 0 1134104 -515.43646 -515.43646 6.5295184e-09 2.9283484e-09 6.1139368e-09 1.054627e-08 -515.43646 0 Loop time of 0.951737 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.429024872 -515.436462951 -515.436462951 Force two-norm initial, final = 1.22234 1.67334e-11 Force max component initial, final = 1.16177 8.3409e-12 Final line search alpha, max atom move = 1 8.3409e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7968 | 0.7968 | 0.7968 | 0.0 | 83.72 Neigh | 0.042083 | 0.042083 | 0.042083 | 0.0 | 4.42 Comm | 0.028338 | 0.028338 | 0.028338 | 0.0 | 2.98 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.08 Other | | 0.08357 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134104 -515.54853 -515.54853 -353.86126 237.47793 31.602725 -1330.6644 -515.54853 0 1134200 -515.55491 -515.55491 -12.746834 -2.9657136 -28.81289 -6.4618987 -515.55491 0 1134300 -515.55492 -515.55492 -0.51332756 -2.8088574 -0.050878132 1.3197528 -515.55492 0 1134400 -515.55492 -515.55492 -0.0043682218 0.84407678 -0.3511999 -0.50598154 -515.55492 0 1134500 -515.55492 -515.55492 -0.00030685178 -0.00055124722 -0.00013300896 -0.00023629917 -515.55492 0 1134600 -515.55492 -515.55492 -1.0384612e-07 3.6916927e-06 -8.5939011e-07 -3.143841e-06 -515.55492 0 1134604 -515.55492 -515.55492 5.5262567e-08 1.2043193e-08 -1.9718278e-09 1.5571634e-07 -515.55492 0 Loop time of 0.723872 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.548529863 -515.554920154 -515.554920154 Force two-norm initial, final = 1.12403 2.38194e-10 Force max component initial, final = 1.05187 1.23111e-10 Final line search alpha, max atom move = 1 1.23111e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60078 | 0.60078 | 0.60078 | 0.0 | 82.99 Neigh | 0.037241 | 0.037241 | 0.037241 | 0.0 | 5.14 Comm | 0.021847 | 0.021847 | 0.021847 | 0.0 | 3.02 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.08 Other | | 0.06327 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134604 -515.66052 -515.66052 -264.866 249.79951 94.994522 -1139.392 -515.66052 0 1134700 -515.66532 -515.66532 4.0929467 5.2317111 1.4149198 5.6322091 -515.66532 0 1134800 -515.66533 -515.66533 -0.050097653 0.18828145 -0.31120464 -0.027369769 -515.66533 0 1134900 -515.66533 -515.66533 0.10239713 0.50682042 0.16618392 -0.36581296 -515.66533 0 1135000 -515.66533 -515.66533 0.25382477 -0.39426556 0.48207875 0.67366113 -515.66533 0 1135100 -515.66533 -515.66533 0.0007773969 0.00065632038 -0.0057425423 0.0074184126 -515.66533 0 1135182 -515.66533 -515.66533 9.7008031e-05 4.014249e-05 0.00012952517 0.00012135643 -515.66533 0 Loop time of 0.840537 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.660523437 -515.66532977 -515.66532977 Force two-norm initial, final = 0.974083 1.89215e-07 Force max component initial, final = 0.900394 1.02333e-07 Final line search alpha, max atom move = 1 1.02333e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69528 | 0.69528 | 0.69528 | 0.0 | 82.72 Neigh | 0.045499 | 0.045499 | 0.045499 | 0.0 | 5.41 Comm | 0.025579 | 0.025579 | 0.025579 | 0.0 | 3.04 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.08 Other | | 0.07334 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135182 -515.75283 -515.75283 -220.93207 78.661038 144.49884 -885.95607 -515.75283 0 1135200 -515.75537 -515.75537 3.9461023 -159.02673 -101.50715 272.37218 -515.75537 0 1135300 -515.75577 -515.75577 11.275113 52.951313 7.4507622 -26.576736 -515.75577 0 1135400 -515.75578 -515.75578 -0.27545674 -1.7778208 -0.33994523 1.2913959 -515.75578 0 1135500 -515.75578 -515.75578 -0.047966536 -0.067789075 -0.037843094 -0.038267439 -515.75578 0 1135600 -515.75578 -515.75578 -4.9134903e-07 1.0302363e-06 -1.8733585e-06 -6.3092491e-07 -515.75578 0 1135700 -515.75578 -515.75578 -1.6806792e-09 -1.8686059e-08 -1.1328771e-08 2.4972793e-08 -515.75578 0 1135800 -515.75578 -515.75578 1.1751993e-09 1.9829548e-09 -7.2092268e-09 8.7518698e-09 -515.75578 0 1135900 -515.75578 -515.75578 1.3136762e-10 2.1650502e-09 1.4839671e-09 -3.2549144e-09 -515.75578 0 1135942 -515.75578 -515.75578 -2.2443e-09 5.3355336e-10 -1.9259326e-09 -5.3405208e-09 -515.75578 0 Loop time of 1.12694 on 1 procs for 760 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.752825045 -515.755777695 -515.755777695 Force two-norm initial, final = 0.752313 4.68065e-12 Force max component initial, final = 0.699964 4.21998e-12 Final line search alpha, max atom move = 1 4.21998e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92618 | 0.92618 | 0.92618 | 0.0 | 82.19 Neigh | 0.067357 | 0.067357 | 0.067357 | 0.0 | 5.98 Comm | 0.034095 | 0.034095 | 0.034095 | 0.0 | 3.03 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.09 Other | | 0.09813 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135942 -515.81535 -515.81535 -121.85561 13.607676 186.19846 -565.37295 -515.81535 0 1136000 -515.8165 -515.8165 17.577331 -8.8195857 39.811995 21.739584 -515.8165 0 1136100 -515.81656 -515.81656 -5.898741 -7.8916516 -1.6060662 -8.1985053 -515.81656 0 1136200 -515.81656 -515.81656 2.0559639 3.8571946 3.100123 -0.78942601 -515.81656 0 1136300 -515.81656 -515.81656 0.62887674 1.2239232 0.88276498 -0.22005793 -515.81656 0 1136400 -515.81656 -515.81656 -0.012333011 0.048005287 -0.15446099 0.069456668 -515.81656 0 1136500 -515.81656 -515.81656 0.00075466575 0.015230792 -0.0049175522 -0.0080492429 -515.81656 0 1136600 -515.81656 -515.81656 0.0028276507 0.0026104454 0.0031793221 0.0026931846 -515.81656 0 1136700 -515.81656 -515.81656 4.3988287e-06 6.1718884e-06 2.7130945e-06 4.3115033e-06 -515.81656 0 1136750 -515.81656 -515.81656 -7.1383812e-08 -8.250149e-07 7.5584547e-07 -1.4498201e-07 -515.81656 0 Loop time of 1.1641 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.815352927 -515.81656385 -515.81656385 Force two-norm initial, final = 0.495647 9.025e-10 Force max component initial, final = 0.446607 6.51624e-10 Final line search alpha, max atom move = 1 6.51624e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97368 | 0.97368 | 0.97368 | 0.0 | 83.64 Neigh | 0.052187 | 0.052187 | 0.052187 | 0.0 | 4.48 Comm | 0.034683 | 0.034683 | 0.034683 | 0.0 | 2.98 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.08 Other | | 0.1024 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136750 -515.84319 -515.84319 -62.908436 -131.09816 213.5437 -271.17085 -515.84319 0 1136800 -515.8434 -515.8434 -10.349508 0.96845604 -1.8544942 -30.162485 -515.8434 0 1136900 -515.84341 -515.84341 -1.5759544 -1.580376 -1.1756617 -1.9718255 -515.84341 0 1137000 -515.84341 -515.84341 -0.030000458 0.077453851 -0.0062685409 -0.16118668 -515.84341 0 1137100 -515.84341 -515.84341 0.053639546 -0.098676619 0.083286031 0.17630922 -515.84341 0 1137200 -515.84341 -515.84341 0.00063369446 0.012369392 -0.0023459373 -0.0081223712 -515.84341 0 1137300 -515.84341 -515.84341 -0.00080511438 -0.0040501387 -6.3273393e-05 0.001698069 -515.84341 0 1137400 -515.84341 -515.84341 3.9375513e-05 3.7928637e-05 3.2313203e-05 4.78847e-05 -515.84341 0 1137404 -515.84341 -515.84341 -1.0752797e-05 -3.4903955e-05 2.0593945e-06 5.8616855e-07 -515.84341 0 Loop time of 0.92747 on 1 procs for 654 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.843190253 -515.843410975 -515.843410975 Force two-norm initial, final = 0.298344 2.77144e-08 Force max component initial, final = 0.214188 2.75696e-08 Final line search alpha, max atom move = 1 2.75696e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78998 | 0.78998 | 0.78998 | 0.0 | 85.18 Neigh | 0.024806 | 0.024806 | 0.024806 | 0.0 | 2.67 Comm | 0.027226 | 0.027226 | 0.027226 | 0.0 | 2.94 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.08 Other | | 0.08449 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137404 -515.83613 -515.83613 61.198021 -208.73327 288.56167 103.76565 -515.83613 0 1137500 -515.83627 -515.83627 -8.7976448 -14.164996 2.4246556 -14.652594 -515.83627 0 1137600 -515.83627 -515.83627 1.2274588 0.38201687 2.2807331 1.0196264 -515.83627 0 1137700 -515.83627 -515.83627 0.026411824 0.022041281 0.040050569 0.017143623 -515.83627 0 1137800 -515.83627 -515.83627 2.1197339e-05 -0.00011901492 -0.00015963487 0.00034224181 -515.83627 0 1137900 -515.83627 -515.83627 -5.472126e-07 -1.9293023e-07 -7.8013791e-07 -6.6856966e-07 -515.83627 0 1137973 -515.83627 -515.83627 -6.2242183e-09 -5.0432956e-09 -7.2744077e-09 -6.3549515e-09 -515.83627 0 Loop time of 0.793911 on 1 procs for 569 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.836129686 -515.836271756 -515.836271756 Force two-norm initial, final = 0.297544 1.28588e-11 Force max component initial, final = 0.227915 5.74501e-12 Final line search alpha, max atom move = 1 5.74501e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67939 | 0.67939 | 0.67939 | 0.0 | 85.58 Neigh | 0.0187 | 0.0187 | 0.0187 | 0.0 | 2.36 Comm | 0.023371 | 0.023371 | 0.023371 | 0.0 | 2.94 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.08 Other | | 0.07164 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137973 -515.7978 -515.7978 94.508962 -416.83082 305.55404 394.80367 -515.7978 0 1138000 -515.79849 -515.79849 20.685436 45.33697 -5.5781089 22.297446 -515.79849 0 1138100 -515.79853 -515.79853 -1.0185962 -1.4246241 -0.72120746 -0.90995698 -515.79853 0 1138200 -515.79853 -515.79853 -0.2919536 -0.47850134 -0.089692562 -0.30766691 -515.79853 0 1138300 -515.79853 -515.79853 0.0041446107 0.013499548 0.0023293295 -0.0033950456 -515.79853 0 1138400 -515.79853 -515.79853 -8.9953718e-07 -2.6735091e-06 -2.3329473e-06 2.3078449e-06 -515.79853 0 1138500 -515.79853 -515.79853 7.836495e-09 3.1940753e-10 3.2128509e-08 -8.9384319e-09 -515.79853 0 1138600 -515.79853 -515.79853 -9.1144486e-09 -1.5332976e-08 -1.6310822e-08 4.3004522e-09 -515.79853 0 1138608 -515.79853 -515.79853 5.9482231e-09 8.5391289e-09 4.4148707e-09 4.8906696e-09 -515.79853 0 Loop time of 0.894704 on 1 procs for 635 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.797798795 -515.798532073 -515.798532073 Force two-norm initial, final = 0.528497 8.97534e-12 Force max component initial, final = 0.329239 6.74669e-12 Final line search alpha, max atom move = 1 6.74669e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7614 | 0.7614 | 0.7614 | 0.0 | 85.10 Neigh | 0.026025 | 0.026025 | 0.026025 | 0.0 | 2.91 Comm | 0.026266 | 0.026266 | 0.026266 | 0.0 | 2.94 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.09 Other | | 0.08008 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138608 -515.73761 -515.73761 79.327613 -556.84454 216.09839 578.72899 -515.73761 0 1138700 -515.73904 -515.73904 -2.9963412 -19.922605 -7.0081923 17.941774 -515.73904 0 1138800 -515.73904 -515.73904 0.35252322 0.78492986 1.5528262 -1.2801864 -515.73904 0 1138900 -515.73904 -515.73904 -0.22012559 -1.3661756 0.57930735 0.12649153 -515.73904 0 1139000 -515.73904 -515.73904 0.078472095 0.035965462 0.21984 -0.020389181 -515.73904 0 1139100 -515.73904 -515.73904 -0.0016318794 -0.014559889 -0.015733869 0.02539812 -515.73904 0 1139200 -515.73904 -515.73904 -0.007630709 -0.0065988008 -0.0093817128 -0.0069116133 -515.73904 0 1139300 -515.73904 -515.73904 -2.4477457e-05 1.1453535e-05 0.00014734389 -0.00023222979 -515.73904 0 1139324 -515.73904 -515.73904 -4.4363519e-06 -0.00017404067 0.0001984613 -3.7729686e-05 -515.73904 0 Loop time of 1.02079 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.737605786 -515.739042576 -515.739042576 Force two-norm initial, final = 0.680211 2.11382e-07 Force max component initial, final = 0.457147 1.56761e-07 Final line search alpha, max atom move = 1 1.56761e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87041 | 0.87041 | 0.87041 | 0.0 | 85.27 Neigh | 0.027245 | 0.027245 | 0.027245 | 0.0 | 2.67 Comm | 0.029725 | 0.029725 | 0.029725 | 0.0 | 2.91 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.08 Other | | 0.09239 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139324 -515.66708 -515.66708 101.82311 -522.44613 136.98413 690.93133 -515.66708 0 1139400 -515.66901 -515.66901 -27.771665 4.1113766 -57.152774 -30.273597 -515.66901 0 1139500 -515.66902 -515.66902 1.3254733 -2.760463 -1.2125413 7.949424 -515.66902 0 1139600 -515.66902 -515.66902 2.0540206 2.0850309 1.6847582 2.3922727 -515.66902 0 1139700 -515.66902 -515.66902 0.1122211 1.2562399 -1.0313184 0.11174185 -515.66902 0 1139800 -515.66902 -515.66902 -0.028904016 0.013712159 -0.088300943 -0.012123265 -515.66902 0 1139900 -515.66902 -515.66902 6.6963015e-05 0.00012080902 8.8757723e-05 -8.6776932e-06 -515.66902 0 1140000 -515.66902 -515.66902 -4.8579562e-06 -1.7465249e-06 -3.3019745e-06 -9.525369e-06 -515.66902 0 1140019 -515.66902 -515.66902 -7.665947e-07 -5.4094777e-06 -1.7706539e-06 4.8803475e-06 -515.66902 0 Loop time of 0.942392 on 1 procs for 695 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.667084639 -515.669016923 -515.669016923 Force two-norm initial, final = 0.723084 6.01189e-09 Force max component initial, final = 0.545823 4.27479e-09 Final line search alpha, max atom move = 1 4.27479e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80639 | 0.80639 | 0.80639 | 0.0 | 85.57 Neigh | 0.023268 | 0.023268 | 0.023268 | 0.0 | 2.47 Comm | 0.027463 | 0.027463 | 0.027463 | 0.0 | 2.91 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.09 Other | | 0.08427 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140019 -515.5951 -515.5951 178.41565 -393.7329 147.62307 781.35679 -515.5951 0 1140100 -515.59726 -515.59726 -79.153839 -156.41206 -98.830925 17.781467 -515.59726 0 1140200 -515.59728 -515.59728 -2.8201477 -4.6656449 -4.6451899 0.85039172 -515.59728 0 1140300 -515.59728 -515.59728 -0.23512448 0.41669889 -0.99696674 -0.12510559 -515.59728 0 1140400 -515.59728 -515.59728 0.022782681 -0.41381594 0.36413904 0.11802494 -515.59728 0 1140500 -515.59728 -515.59728 4.4879808e-05 9.9788671e-05 -6.3326697e-05 9.817745e-05 -515.59728 0 1140600 -515.59728 -515.59728 3.2944692e-07 -3.6859071e-07 -2.4890727e-06 3.8460042e-06 -515.59728 0 1140691 -515.59728 -515.59728 4.2863943e-09 2.8010572e-08 -1.5672837e-08 5.2144835e-10 -515.59728 0 Loop time of 0.968419 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.595095265 -515.597283842 -515.597283842 Force two-norm initial, final = 0.734371 2.60849e-11 Force max component initial, final = 0.617318 2.21371e-11 Final line search alpha, max atom move = 1 2.21371e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81714 | 0.81714 | 0.81714 | 0.0 | 84.38 Neigh | 0.034557 | 0.034557 | 0.034557 | 0.0 | 3.57 Comm | 0.028702 | 0.028702 | 0.028702 | 0.0 | 2.96 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.09 Other | | 0.08703 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140691 -515.52759 -515.52759 152.47187 -450.17954 148.83403 758.76111 -515.52759 0 1140700 -515.52919 -515.52919 52.273577 -31.577838 120.82659 67.571985 -515.52919 0 1140800 -515.52952 -515.52952 -10.311131 -18.721126 4.210749 -16.423017 -515.52952 0 1140900 -515.52952 -515.52952 -1.5205551 -3.7385746 -0.24165018 -0.58144038 -515.52952 0 1141000 -515.52952 -515.52952 -0.55191124 -0.32798574 -1.2409004 -0.086847522 -515.52952 0 1141100 -515.52952 -515.52952 -0.050085163 -0.099537804 -0.051382167 0.00066448164 -515.52952 0 1141200 -515.52952 -515.52952 -0.069052483 -0.082220287 -0.044612169 -0.080324994 -515.52952 0 1141300 -515.52952 -515.52952 0.00065899757 0.0030706757 0.0018597291 -0.0029534121 -515.52952 0 1141400 -515.52952 -515.52952 -0.0017129321 -0.0023400622 -0.0011327201 -0.0016660139 -515.52952 0 1141500 -515.52952 -515.52952 -3.5304188e-07 1.3639796e-06 9.0675506e-07 -3.3298603e-06 -515.52952 0 1141600 -515.52952 -515.52952 -2.5852713e-08 -2.1852993e-08 -2.1518525e-08 -3.4186621e-08 -515.52952 0 1141617 -515.52952 -515.52952 -2.8576681e-09 -3.7348752e-09 -3.9225101e-10 -4.4458781e-09 -515.52952 0 Loop time of 1.26959 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.52759131 -515.529522271 -515.529522271 Force two-norm initial, final = 0.735348 5.02941e-12 Force max component initial, final = 0.599554 3.51259e-12 Final line search alpha, max atom move = 1 3.51259e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0773 | 1.0773 | 1.0773 | 0.0 | 84.85 Neigh | 0.039389 | 0.039389 | 0.039389 | 0.0 | 3.10 Comm | 0.037718 | 0.037718 | 0.037718 | 0.0 | 2.97 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.09 Other | | 0.1138 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141617 -515.46772 -515.46772 166.24651 -339.54616 143.75416 694.53155 -515.46772 0 1141700 -515.46921 -515.46921 13.805719 9.9789368 5.6175578 25.820662 -515.46921 0 1141800 -515.46921 -515.46921 -1.2876932 -1.2542809 0.053835807 -2.6626344 -515.46921 0 1141900 -515.46921 -515.46921 -0.91591164 -0.7744603 0.28663426 -2.2599089 -515.46921 0 1142000 -515.46921 -515.46921 0.06163782 0.11425716 -0.043694441 0.11435074 -515.46921 0 1142100 -515.46921 -515.46921 -0.011027158 -0.02223986 -0.01352572 0.0026841067 -515.46921 0 1142200 -515.46921 -515.46921 -0.0014904806 -3.0265231e-05 -0.0011100886 -0.0033310878 -515.46921 0 1142300 -515.46921 -515.46921 7.4212545e-06 3.0827013e-05 -5.7532988e-05 4.8969738e-05 -515.46921 0 1142318 -515.46921 -515.46921 -1.7280103e-05 -5.3477138e-05 8.6969552e-05 -8.5332723e-05 -515.46921 0 Loop time of 0.982274 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.467715837 -515.469211492 -515.469211492 Force two-norm initial, final = 0.645608 1.15975e-07 Force max component initial, final = 0.548874 6.87365e-08 Final line search alpha, max atom move = 1 6.87365e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83572 | 0.83572 | 0.83572 | 0.0 | 85.08 Neigh | 0.028342 | 0.028342 | 0.028342 | 0.0 | 2.89 Comm | 0.028741 | 0.028741 | 0.028741 | 0.0 | 2.93 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.08 Other | | 0.08847 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142318 -515.41897 -515.41897 176.00726 -198.15439 135.66056 590.51561 -515.41897 0 1142400 -515.41994 -515.41994 9.8432236 14.478525 6.7590987 8.2920474 -515.41994 0 1142500 -515.41995 -515.41995 0.51329328 -0.60507532 0.47624501 1.6687101 -515.41995 0 1142600 -515.41995 -515.41995 1.4781936 1.4319724 1.1353837 1.8672248 -515.41995 0 1142700 -515.41995 -515.41995 0.052534623 0.14769169 0.12678364 -0.11687146 -515.41995 0 1142800 -515.41995 -515.41995 -0.00019250771 0.00020949205 -0.00032963592 -0.00045737926 -515.41995 0 1142900 -515.41995 -515.41995 -7.5500884e-06 -6.8609814e-06 -4.1680525e-06 -1.1621231e-05 -515.41995 0 1143000 -515.41995 -515.41995 -1.2489566e-08 -6.99782e-08 6.0241585e-09 2.6485343e-08 -515.41995 0 1143100 -515.41995 -515.41995 -2.6477441e-09 -5.3376771e-09 1.8327824e-09 -4.4383375e-09 -515.41995 0 1143169 -515.41995 -515.41995 -1.2924186e-09 -1.336526e-09 -1.5331237e-09 -1.0076061e-09 -515.41995 0 Loop time of 1.18372 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.418966383 -515.419945278 -515.419945278 Force two-norm initial, final = 0.52236 2.39454e-12 Force max component initial, final = 0.466737 1.21189e-12 Final line search alpha, max atom move = 1 1.21189e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0185 | 1.0185 | 1.0185 | 0.0 | 86.04 Neigh | 0.0209 | 0.0209 | 0.0209 | 0.0 | 1.77 Comm | 0.034704 | 0.034704 | 0.034704 | 0.0 | 2.93 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.09 Other | | 0.1084 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143169 -515.38341 -515.38341 179.82768 -51.490531 128.83074 462.14282 -515.38341 0 1143200 -515.38389 -515.38389 -4.5730587 -18.987503 -2.9593085 8.2276351 -515.38389 0 1143300 -515.38393 -515.38393 0.91783955 -0.17400271 2.2687317 0.6587897 -515.38393 0 1143400 -515.38393 -515.38393 1.2011401 0.50174353 1.54306 1.5586167 -515.38393 0 1143500 -515.38393 -515.38393 -0.37056816 -0.39196646 -1.0628882 0.34315015 -515.38393 0 1143600 -515.38393 -515.38393 -0.052379365 -0.038046979 0.021998738 -0.14108985 -515.38393 0 1143700 -515.38393 -515.38393 0.013297692 0.012751643 0.032930914 -0.0057894814 -515.38393 0 1143796 -515.38393 -515.38393 -0.006426873 -0.0045764613 -0.01560264 0.00089848239 -515.38393 0 Loop time of 0.847286 on 1 procs for 627 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.383412645 -515.383928772 -515.383928772 Force two-norm initial, final = 0.392972 1.85924e-05 Force max component initial, final = 0.365324 1.23353e-05 Final line search alpha, max atom move = 1 1.23353e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71968 | 0.71968 | 0.71968 | 0.0 | 84.94 Neigh | 0.026241 | 0.026241 | 0.026241 | 0.0 | 3.10 Comm | 0.024765 | 0.024765 | 0.024765 | 0.0 | 2.92 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.08 Other | | 0.07572 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143796 -515.36281 -515.36281 128.24149 19.927673 53.770244 311.02655 -515.36281 0 1143800 -515.36284 -515.36284 -74.798602 -172.99953 -168.57817 117.18189 -515.36284 0 1143900 -515.36297 -515.36297 -3.4123824 -2.7142778 -5.9032867 -1.6195826 -515.36297 0 1144000 -515.36297 -515.36297 0.10482787 1.0477395 -2.193995 1.460739 -515.36297 0 1144100 -515.36297 -515.36297 -0.48432821 0.61500625 -0.81275286 -1.255238 -515.36297 0 1144200 -515.36297 -515.36297 -0.21263768 -0.34088611 -0.28737868 -0.0096482528 -515.36297 0 1144300 -515.36297 -515.36297 -0.001336232 0.0027697546 0.0018359564 -0.0086144071 -515.36297 0 1144400 -515.36297 -515.36297 8.2298678e-05 9.7774005e-06 0.00010665455 0.00013046408 -515.36297 0 1144500 -515.36297 -515.36297 4.7517125e-09 -2.9291719e-07 -2.8328615e-07 5.9045848e-07 -515.36297 0 1144600 -515.36297 -515.36297 3.0420212e-09 -7.2651935e-10 4.1887764e-09 5.6638066e-09 -515.36297 0 1144623 -515.36297 -515.36297 -1.9383101e-07 -2.622475e-07 -1.6515904e-07 -1.5408648e-07 -515.36297 0 Loop time of 1.14104 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.362810776 -515.362971993 -515.362971993 Force two-norm initial, final = 0.254083 2.74173e-10 Force max component initial, final = 0.2459 2.07354e-10 Final line search alpha, max atom move = 1 2.07354e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98218 | 0.98218 | 0.98218 | 0.0 | 86.08 Neigh | 0.019944 | 0.019944 | 0.019944 | 0.0 | 1.75 Comm | 0.032895 | 0.032895 | 0.032895 | 0.0 | 2.88 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.08 Other | | 0.1048 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144623 -515.3583 -515.3583 128.70352 157.4164 34.295544 194.39862 -515.3583 0 1144700 -515.35834 -515.35834 2.3511917 1.8471782 2.2342194 2.9721776 -515.35834 0 1144800 -515.35834 -515.35834 -0.022050588 -0.55778069 0.5380886 -0.046459674 -515.35834 0 1144900 -515.35834 -515.35834 0.013013157 0.0096083146 0.0084440992 0.020987057 -515.35834 0 1144916 -515.35834 -515.35834 -0.0017160749 -0.0031111604 -0.00036736648 -0.001669698 -515.35834 0 Loop time of 0.390872 on 1 procs for 293 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.358297807 -515.358339311 -515.358339311 Force two-norm initial, final = 0.200519 3.34838e-06 Force max component initial, final = 0.153707 2.46001e-06 Final line search alpha, max atom move = 1 2.46001e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33474 | 0.33474 | 0.33474 | 0.0 | 85.64 Neigh | 0.0092645 | 0.0092645 | 0.0092645 | 0.0 | 2.37 Comm | 0.011251 | 0.011251 | 0.011251 | 0.0 | 2.88 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.09 Other | | 0.03521 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144916 -515.36879 -515.36879 85.954938 247.206 -34.549731 45.208546 -515.36879 0 1145000 -515.3689 -515.3689 0.014820711 0.012780462 0.027951042 0.0037306282 -515.3689 0 1145100 -515.3689 -515.3689 0.0016677215 -0.0044825965 0.0026325513 0.0068532098 -515.3689 0 1145200 -515.3689 -515.3689 -3.1397879e-05 -8.4653557e-05 1.6305312e-05 -2.584539e-05 -515.3689 0 1145300 -515.3689 -515.3689 -7.1808735e-08 4.7939712e-07 -1.2666792e-06 5.7185589e-07 -515.3689 0 1145301 -515.3689 -515.3689 4.4303268e-07 -7.5425645e-07 2.3322862e-06 -2.4893176e-07 -515.3689 0 Loop time of 0.516656 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.368789986 -515.368903219 -515.368903219 Force two-norm initial, final = 0.20873 2.43692e-09 Force max component initial, final = 0.195476 1.84439e-09 Final line search alpha, max atom move = 1 1.84439e-09 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44913 | 0.44913 | 0.44913 | 0.0 | 86.93 Neigh | 0.0047858 | 0.0047858 | 0.0047858 | 0.0 | 0.93 Comm | 0.014838 | 0.014838 | 0.014838 | 0.0 | 2.87 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.09 Other | | 0.04735 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145301 -515.39301 -515.39301 31.103776 269.41563 -33.34591 -142.7584 -515.39301 0 1145400 -515.39348 -515.39348 -3.1650571 2.7803585 -14.125416 1.8498861 -515.39348 0 1145500 -515.39349 -515.39349 3.2864775 1.3880203 1.4553485 7.0160638 -515.39349 0 1145600 -515.39349 -515.39349 0.0070462935 0.00030385182 -0.067195467 0.088030495 -515.39349 0 1145700 -515.39349 -515.39349 0.0023264078 -0.0029731534 0.030721004 -0.020768627 -515.39349 0 1145800 -515.39349 -515.39349 0.001165499 0.0060627156 -0.0096060813 0.0070398626 -515.39349 0 1145900 -515.39349 -515.39349 1.38794e-05 0.00010844807 -0.00031850068 0.00025169081 -515.39349 0 1146000 -515.39349 -515.39349 0.00019446576 0.00021421516 0.00029193991 7.7242208e-05 -515.39349 0 1146082 -515.39349 -515.39349 6.2217898e-08 1.3266979e-07 4.8539775e-07 -4.3141385e-07 -515.39349 0 Loop time of 1.05271 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.393012482 -515.393486443 -515.393486443 Force two-norm initial, final = 0.263078 5.3033e-10 Force max component initial, final = 0.213046 3.83835e-10 Final line search alpha, max atom move = 1 3.83835e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90138 | 0.90138 | 0.90138 | 0.0 | 85.62 Neigh | 0.024584 | 0.024584 | 0.024584 | 0.0 | 2.34 Comm | 0.030794 | 0.030794 | 0.030794 | 0.0 | 2.93 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.08 Other | | 0.09492 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146082 -515.43063 -515.43063 -120.32289 227.77932 -96.579696 -492.1683 -515.43063 0 1146100 -515.43166 -515.43166 -6.9163073 2.1764611 -42.312277 19.386894 -515.43166 0 1146200 -515.43183 -515.43183 -29.977304 -32.751477 -34.919144 -22.261289 -515.43183 0 1146300 -515.43183 -515.43183 -2.4042625 -5.995911 -1.0069715 -0.20990489 -515.43183 0 1146400 -515.43184 -515.43184 0.35545812 0.66061208 2.6912694 -2.2855071 -515.43184 0 1146500 -515.43184 -515.43184 1.08381 0.75384638 0.75749906 1.7400846 -515.43184 0 1146600 -515.43184 -515.43184 -1.4893746 -1.2400756 -2.5273826 -0.70066564 -515.43184 0 1146700 -515.43184 -515.43184 -0.62976463 -0.74483713 -0.54826657 -0.59619018 -515.43184 0 1146800 -515.43184 -515.43184 -0.088914033 0.044397688 -0.10824223 -0.20289756 -515.43184 0 1146900 -515.43184 -515.43184 -0.028529137 -0.045907083 -0.11692834 0.077248009 -515.43184 0 1147000 -515.43184 -515.43184 0.01409881 0.0048332881 0.0092092737 0.028253867 -515.43184 0 1147100 -515.43184 -515.43184 -0.035039893 -0.062090893 -0.04943422 0.0064054328 -515.43184 0 1147200 -515.43184 -515.43184 -0.0016692264 -0.0026120998 -0.00017985447 -0.002215725 -515.43184 0 1147300 -515.43184 -515.43184 0.00020002504 0.00030524595 0.00056330966 -0.00026848048 -515.43184 0 1147400 -515.43184 -515.43184 -0.00041049864 0.00015294228 0.00069120959 -0.0020756478 -515.43184 0 1147500 -515.43184 -515.43184 -5.0944304e-06 -3.1396909e-05 1.9959895e-05 -3.846277e-06 -515.43184 0 1147600 -515.43184 -515.43184 -1.2469727e-07 -4.4632381e-06 -1.0403676e-06 5.1295139e-06 -515.43184 0 1147645 -515.43184 -515.43184 -1.4104472e-06 -1.7720677e-06 -1.2306602e-06 -1.2286137e-06 -515.43184 0 Loop time of 2.10795 on 1 procs for 1563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.430631511 -515.431835903 -515.431835903 Force two-norm initial, final = 0.460247 1.96902e-09 Force max component initial, final = 0.389178 1.40092e-09 Final line search alpha, max atom move = 1 1.40092e-09 Iterations, force evaluations = 1563 3126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8178 | 1.8178 | 1.8178 | 0.0 | 86.24 Neigh | 0.034331 | 0.034331 | 0.034331 | 0.0 | 1.63 Comm | 0.060773 | 0.060773 | 0.060773 | 0.0 | 2.88 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.02 Modify | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 0.09 Other | | 0.1928 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147645 -515.48013 -515.48013 -220.6787 305.22298 -190.34913 -776.90994 -515.48013 0 1147700 -515.48216 -515.48216 -16.965448 -27.034675 -11.817281 -12.044387 -515.48216 0 1147800 -515.48226 -515.48226 -5.1598882 -3.5694738 0.70742736 -12.617618 -515.48226 0 1147900 -515.48226 -515.48226 0.06805232 0.20350471 -0.25568433 0.25633659 -515.48226 0 1148000 -515.48226 -515.48226 0.021862874 -0.020794557 0.05291505 0.033468129 -515.48226 0 1148050 -515.48226 -515.48226 0.0007918 -0.0093749535 0.23971664 -0.22796629 -515.48226 0 Loop time of 0.600949 on 1 procs for 405 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.480129818 -515.482264077 -515.482264077 Force two-norm initial, final = 0.701566 0.000273316 Force max component initial, final = 0.614246 0.00018949 Final line search alpha, max atom move = 1 0.00018949 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48162 | 0.48162 | 0.48162 | 0.0 | 80.14 Neigh | 0.04804 | 0.04804 | 0.04804 | 0.0 | 7.99 Comm | 0.019126 | 0.019126 | 0.019126 | 0.0 | 3.18 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.08 Other | | 0.05159 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148050 -515.53862 -515.53862 -218.19333 308.52463 -199.89795 -763.20667 -515.53862 0 1148100 -515.54083 -515.54083 165.90829 234.47973 72.814673 190.43047 -515.54083 0 1148200 -515.54098 -515.54098 -6.1574372 -5.3710985 -12.234096 -0.867117 -515.54098 0 1148300 -515.54098 -515.54098 0.86900003 1.5261116 0.59741694 0.48347152 -515.54098 0 1148400 -515.54098 -515.54098 1.374294 1.0237739 1.2062804 1.8928276 -515.54098 0 1148500 -515.54098 -515.54098 0.027404669 0.019752185 0.037909844 0.024551977 -515.54098 0 1148600 -515.54098 -515.54098 0.0010741268 0.00087904063 0.0041512566 -0.0018079168 -515.54098 0 1148700 -515.54098 -515.54098 1.2548663e-05 -0.00032036901 0.00037798293 -1.9967931e-05 -515.54098 0 1148800 -515.54098 -515.54098 1.8509831e-07 -1.2310981e-08 7.5078483e-07 -1.8317891e-07 -515.54098 0 1148831 -515.54098 -515.54098 1.2326091e-08 2.5718041e-06 -1.8995763e-06 -6.3524958e-07 -515.54098 0 Loop time of 1.10172 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.538621839 -515.540983865 -515.540983865 Force two-norm initial, final = 0.699417 2.58471e-09 Force max component initial, final = 0.603264 2.03204e-09 Final line search alpha, max atom move = 1 2.03204e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92053 | 0.92053 | 0.92053 | 0.0 | 83.55 Neigh | 0.048335 | 0.048335 | 0.048335 | 0.0 | 4.39 Comm | 0.033261 | 0.033261 | 0.033261 | 0.0 | 3.02 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.08 Other | | 0.0985 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148831 -515.60095 -515.60095 -160.36693 386.10597 -188.70206 -678.5047 -515.60095 0 1148900 -515.60302 -515.60302 -23.994869 -39.456872 -24.698198 -7.8295379 -515.60302 0 1149000 -515.60308 -515.60308 -5.6056735 -2.9769687 -8.4911312 -5.3489207 -515.60308 0 1149100 -515.60308 -515.60308 0.05164531 0.07874799 1.1509211 -1.0747331 -515.60308 0 1149200 -515.60308 -515.60308 0.0012314751 0.031082043 -0.036116653 0.008729035 -515.60308 0 1149228 -515.60308 -515.60308 0.00079928097 0.0035716595 -0.0029727208 0.0017989043 -515.60308 0 Loop time of 0.571666 on 1 procs for 397 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.600954003 -515.603079055 -515.603079055 Force two-norm initial, final = 0.665286 1.78162e-05 Force max component initial, final = 0.536187 3.75044e-06 Final line search alpha, max atom move = 1 3.75044e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46107 | 0.46107 | 0.46107 | 0.0 | 80.65 Neigh | 0.043254 | 0.043254 | 0.043254 | 0.0 | 7.57 Comm | 0.018142 | 0.018142 | 0.018142 | 0.0 | 3.17 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.08 Other | | 0.04864 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149228 -515.65973 -515.65973 -125.57505 447.397 -245.65467 -578.46749 -515.65973 0 1149300 -515.6614 -515.6614 5.410709 44.920235 12.910728 -41.598836 -515.6614 0 1149400 -515.66143 -515.66143 -0.95457062 -2.7204685 2.5100336 -2.653277 -515.66143 0 1149500 -515.66143 -515.66143 -1.1189144 -0.50076108 -1.2693336 -1.5866485 -515.66143 0 1149600 -515.66143 -515.66143 -1.2918384 -1.5687532 -0.057230363 -2.2495316 -515.66143 0 1149700 -515.66143 -515.66143 -0.1371579 -0.088095602 -0.12261654 -0.20076156 -515.66143 0 1149800 -515.66143 -515.66143 -0.11496424 -0.079401257 -0.068338117 -0.19715336 -515.66143 0 1149900 -515.66143 -515.66143 -0.062043347 -0.045541215 -0.073724338 -0.066864489 -515.66143 0 1150000 -515.66143 -515.66143 -0.021613768 -0.024598812 -0.02280134 -0.017441152 -515.66143 0 1150100 -515.66143 -515.66143 -9.93837e-06 -7.158338e-05 -5.715159e-05 9.891986e-05 -515.66143 0 1150200 -515.66143 -515.66143 -1.5542367e-07 -7.1780561e-07 1.4507939e-07 1.064552e-07 -515.66143 0 1150300 -515.66143 -515.66143 -2.5207762e-08 -1.7200736e-08 -1.9443089e-08 -3.8979461e-08 -515.66143 0 1150371 -515.66143 -515.66143 1.4858042e-09 -5.0302241e-09 8.1532182e-09 1.3344185e-09 -515.66143 0 Loop time of 1.55721 on 1 procs for 1143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.65973084 -515.661430299 -515.661430299 Force two-norm initial, final = 0.634979 8.70984e-12 Force max component initial, final = 0.457051 6.44174e-12 Final line search alpha, max atom move = 1 6.44174e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3321 | 1.3321 | 1.3321 | 0.0 | 85.54 Neigh | 0.036175 | 0.036175 | 0.036175 | 0.0 | 2.32 Comm | 0.045633 | 0.045633 | 0.045633 | 0.0 | 2.93 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.02 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.09 Other | | 0.1417 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150371 -515.70651 -515.70651 -127.89576 386.69681 -318.95906 -451.42502 -515.70651 0 1150400 -515.70753 -515.70753 -4.4252206 -5.9476291 -1.099176 -6.2288566 -515.70753 0 1150500 -515.7076 -515.7076 -1.4503744 2.0226314 -4.0039287 -2.3698259 -515.7076 0 1150600 -515.7076 -515.7076 2.2162127 4.8334991 1.4245064 0.39063249 -515.7076 0 1150700 -515.7076 -515.7076 -0.02491673 -0.00076392749 -0.019729607 -0.054256655 -515.7076 0 1150732 -515.7076 -515.7076 -0.040620209 0.13505997 -0.16411326 -0.092807338 -515.7076 0 Loop time of 0.52062 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.706506502 -515.707603691 -515.707603691 Force two-norm initial, final = 0.550105 0.000185542 Force max component initial, final = 0.356621 0.000129649 Final line search alpha, max atom move = 1 0.000129649 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42547 | 0.42547 | 0.42547 | 0.0 | 81.72 Neigh | 0.033149 | 0.033149 | 0.033149 | 0.0 | 6.37 Comm | 0.016181 | 0.016181 | 0.016181 | 0.0 | 3.11 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.08 Other | | 0.04531 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150732 -515.7314 -515.7314 -124.3292 179.8768 -319.15937 -233.70503 -515.7314 0 1150800 -515.73174 -515.73174 11.101836 27.239488 -12.698185 18.764204 -515.73174 0 1150900 -515.73175 -515.73175 1.6679424 1.9677939 0.86317784 2.1728554 -515.73175 0 1151000 -515.73175 -515.73175 -0.18318003 -0.16105858 -0.1804582 -0.20802332 -515.73175 0 1151100 -515.73175 -515.73175 -0.10027732 -0.10616638 -0.10250579 -0.09215979 -515.73175 0 1151200 -515.73175 -515.73175 -0.00038201994 -0.0037237148 0.0057587511 -0.0031810961 -515.73175 0 1151224 -515.73175 -515.73175 -0.00074408326 -0.00048677443 -0.0010726042 -0.00067287117 -515.73175 0 Loop time of 0.688977 on 1 procs for 492 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.731402274 -515.731753749 -515.731753749 Force two-norm initial, final = 0.350726 1.50916e-06 Force max component initial, final = 0.252096 8.47241e-07 Final line search alpha, max atom move = 1 8.47241e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57493 | 0.57493 | 0.57493 | 0.0 | 83.45 Neigh | 0.032694 | 0.032694 | 0.032694 | 0.0 | 4.75 Comm | 0.020303 | 0.020303 | 0.020303 | 0.0 | 2.95 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.08 Other | | 0.06035 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151224 -515.72689 -515.72689 29.610584 146.32462 -261.22765 203.73478 -515.72689 0 1151300 -515.72705 -515.72705 -1.0709968 -8.9817871 5.1910012 0.57779551 -515.72705 0 1151400 -515.72706 -515.72706 -0.040325449 1.902163 2.0301237 -4.053263 -515.72706 0 1151500 -515.72706 -515.72706 -2.1685435 -1.0682028 -1.7452994 -3.6921283 -515.72706 0 1151600 -515.72706 -515.72706 -2.7889429 -0.22319563 -1.2760479 -6.8675852 -515.72706 0 1151700 -515.72706 -515.72706 0.026919319 0.021492117 0.10164711 -0.042381271 -515.72706 0 1151800 -515.72706 -515.72706 0.027339312 0.024981321 0.039873767 0.017162848 -515.72706 0 1151900 -515.72706 -515.72706 -0.00022420486 0.00046532028 -0.000331727 -0.00080620785 -515.72706 0 1152000 -515.72706 -515.72706 2.3599896e-06 2.2479518e-06 2.0396597e-06 2.7923572e-06 -515.72706 0 1152084 -515.72706 -515.72706 -2.8918412e-08 -2.740535e-09 -4.4312963e-08 -3.9701737e-08 -515.72706 0 Loop time of 1.1927 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.726892914 -515.727057188 -515.727057188 Force two-norm initial, final = 0.289445 5.99097e-11 Force max component initial, final = 0.206313 3.5003e-11 Final line search alpha, max atom move = 1 3.5003e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0233 | 1.0233 | 1.0233 | 0.0 | 85.79 Neigh | 0.024392 | 0.024392 | 0.024392 | 0.0 | 2.05 Comm | 0.03495 | 0.03495 | 0.03495 | 0.0 | 2.93 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.09 Other | | 0.1088 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152084 -515.68903 -515.68903 140.66189 106.81084 -197.57008 512.74491 -515.68903 0 1152100 -515.68988 -515.68988 -11.139005 2.8897653 -15.498239 -20.80854 -515.68988 0 1152200 -515.69002 -515.69002 11.876113 11.170929 12.407518 12.049892 -515.69002 0 1152300 -515.69002 -515.69002 -1.6850492 -0.44063085 -1.9689033 -2.6456135 -515.69002 0 1152400 -515.69002 -515.69002 0.89989546 -0.037988299 1.6642448 1.0734299 -515.69002 0 1152500 -515.69002 -515.69002 -1.1225087 -1.021889 -0.86014889 -1.4854882 -515.69002 0 1152600 -515.69002 -515.69002 0.2205134 0.13247741 0.33459277 0.19447001 -515.69002 0 1152607 -515.69002 -515.69002 -0.080114331 -0.24704189 0.029902852 -0.023203957 -515.69002 0 Loop time of 0.758774 on 1 procs for 523 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.689030692 -515.690022628 -515.690022628 Force two-norm initial, final = 0.463123 0.000201193 Force max component initial, final = 0.40497 0.00019514 Final line search alpha, max atom move = 1 0.00019514 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63046 | 0.63046 | 0.63046 | 0.0 | 83.09 Neigh | 0.036745 | 0.036745 | 0.036745 | 0.0 | 4.84 Comm | 0.023203 | 0.023203 | 0.023203 | 0.0 | 3.06 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.08 Other | | 0.0676 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152607 -515.6214 -515.6214 263.32488 61.190187 -144.87194 873.6564 -515.6214 0 1152700 -515.62435 -515.62435 30.661122 23.287879 40.817783 27.877705 -515.62435 0 1152800 -515.62436 -515.62436 -5.0848639 -7.3351806 -6.9810981 -0.93831304 -515.62436 0 1152900 -515.62436 -515.62436 2.0451242 1.0992328 1.1869346 3.8492053 -515.62436 0 1153000 -515.62436 -515.62436 1.7820403 1.7007111 2.2859568 1.3594529 -515.62436 0 1153100 -515.62436 -515.62436 0.45352736 0.093100969 0.82144103 0.44604009 -515.62436 0 1153200 -515.62436 -515.62436 -0.36663276 -0.13927651 -0.35452398 -0.6060978 -515.62436 0 1153300 -515.62436 -515.62436 -0.012863533 -0.20911827 0.058356424 0.11217125 -515.62436 0 1153400 -515.62436 -515.62436 0.016421286 0.015494458 0.021001251 0.01276815 -515.62436 0 1153436 -515.62436 -515.62436 -0.00088861764 -0.0096648707 -0.00081435416 0.007813372 -515.62436 0 Loop time of 1.20367 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.621403158 -515.624364697 -515.624364697 Force two-norm initial, final = 0.74062 9.93155e-06 Force max component initial, final = 0.690112 7.63686e-06 Final line search alpha, max atom move = 1 7.63686e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99202 | 0.99202 | 0.99202 | 0.0 | 82.42 Neigh | 0.067541 | 0.067541 | 0.067541 | 0.0 | 5.61 Comm | 0.037009 | 0.037009 | 0.037009 | 0.0 | 3.07 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.08 Other | | 0.1059 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 109 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153436 -515.53397 -515.53397 234.42791 -112.39422 -168.89739 984.57534 -515.53397 0 1153500 -515.53849 -515.53849 9.8047567 37.339081 -16.619527 8.6947166 -515.53849 0 1153600 -515.53857 -515.53857 -2.2381001 -4.4177791 -1.1012469 -1.1952743 -515.53857 0 1153700 -515.53857 -515.53857 -2.0982965 -1.2083636 -2.5092927 -2.5772331 -515.53857 0 1153800 -515.53857 -515.53857 -0.2957462 1.012458 0.17333147 -2.0730281 -515.53857 0 1153900 -515.53857 -515.53857 0.61561259 0.50054291 1.2496933 0.096601572 -515.53857 0 1153956 -515.53857 -515.53857 -0.041675152 0.12516399 -0.05730538 -0.19288407 -515.53857 0 Loop time of 0.73586 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.533966945 -515.538572581 -515.538572581 Force two-norm initial, final = 0.851893 0.000217297 Force max component initial, final = 0.77794 0.000152381 Final line search alpha, max atom move = 1 0.000152381 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60845 | 0.60845 | 0.60845 | 0.0 | 82.69 Neigh | 0.039845 | 0.039845 | 0.039845 | 0.0 | 5.41 Comm | 0.022434 | 0.022434 | 0.022434 | 0.0 | 3.05 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.08 Other | | 0.06441 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153956 -515.43521 -515.43521 300.83896 -231.26814 -122.62211 1256.4071 -515.43521 0 1154000 -515.44094 -515.44094 93.21836 19.87074 165.13997 94.644373 -515.44094 0 1154100 -515.44113 -515.44113 3.4585754 3.6135714 6.4280118 0.33414317 -515.44113 0 1154200 -515.44113 -515.44113 1.025873 0.58034748 1.6784933 0.81877811 -515.44113 0 1154300 -515.44113 -515.44113 0.049455067 0.22976498 -0.016109713 -0.065290067 -515.44113 0 1154400 -515.44113 -515.44113 0.0012870372 0.00090796741 0.00032283223 0.002630312 -515.44113 0 1154500 -515.44113 -515.44113 9.5626577e-06 1.7039835e-05 2.7242838e-05 -1.55947e-05 -515.44113 0 1154567 -515.44113 -515.44113 -3.0712383e-07 -1.2507774e-07 -2.6698842e-07 -5.2930534e-07 -515.44113 0 Loop time of 0.854605 on 1 procs for 611 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.435210151 -515.441129011 -515.441129011 Force two-norm initial, final = 1.0773 9.66353e-10 Force max component initial, final = 0.992979 4.18262e-10 Final line search alpha, max atom move = 1 4.18262e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7124 | 0.7124 | 0.7124 | 0.0 | 83.36 Neigh | 0.03923 | 0.03923 | 0.03923 | 0.0 | 4.59 Comm | 0.025894 | 0.025894 | 0.025894 | 0.0 | 3.03 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.09 Other | | 0.07619 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154567 -515.33227 -515.33227 355.69175 -265.92981 -33.782411 1366.7875 -515.33227 0 1154600 -515.33866 -515.33866 -149.29254 -149.89124 -323.91373 25.927346 -515.33866 0 1154700 -515.33898 -515.33898 8.3395749 3.7878001 11.018636 10.212288 -515.33898 0 1154800 -515.33898 -515.33898 0.25365891 0.35853902 -0.062505863 0.46494358 -515.33898 0 1154900 -515.33898 -515.33898 0.0013452255 -0.0090905871 0.014842286 -0.0017160226 -515.33898 0 1155000 -515.33898 -515.33898 4.6492183e-06 4.6827796e-06 4.8486058e-06 4.4162696e-06 -515.33898 0 1155100 -515.33898 -515.33898 -7.6982526e-09 -1.0061985e-08 8.9980432e-09 -2.2030816e-08 -515.33898 0 1155200 -515.33898 -515.33898 -1.1852975e-09 6.6587576e-09 -2.2891114e-09 -7.9255389e-09 -515.33898 0 1155293 -515.33898 -515.33898 -1.7256599e-09 -5.7660644e-09 1.6652247e-09 -1.07614e-09 -515.33898 0 Loop time of 1.02054 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.332272655 -515.338977768 -515.338977768 Force two-norm initial, final = 1.16874 5.36888e-12 Force max component initial, final = 1.0805 4.56048e-12 Final line search alpha, max atom move = 1 4.56048e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85099 | 0.85099 | 0.85099 | 0.0 | 83.39 Neigh | 0.045878 | 0.045878 | 0.045878 | 0.0 | 4.50 Comm | 0.031013 | 0.031013 | 0.031013 | 0.0 | 3.04 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.08 Other | | 0.09168 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155293 -515.23315 -515.23315 430.6288 -176.5436 12.396708 1456.0333 -515.23315 0 1155300 -515.23834 -515.23834 -36.983433 -76.57005 -116.02313 81.642885 -515.23834 0 1155400 -515.24032 -515.24032 4.8021843 9.8579316 -6.7021259 11.250747 -515.24032 0 1155500 -515.24032 -515.24032 0.88967355 1.3866869 3.5310426 -2.2487089 -515.24032 0 1155600 -515.24032 -515.24032 -0.13174535 -0.031948828 -0.16261553 -0.20067168 -515.24032 0 1155700 -515.24032 -515.24032 -0.0015414413 -0.0080495565 0.0093774625 -0.0059522298 -515.24032 0 1155761 -515.24032 -515.24032 0.00021603076 -0.0029413066 -0.00079559432 0.0043849932 -515.24032 0 Loop time of 0.663061 on 1 procs for 468 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.233147973 -515.240322989 -515.240322989 Force two-norm initial, final = 1.22629 4.25544e-06 Force max component initial, final = 1.1514 3.46722e-06 Final line search alpha, max atom move = 1 3.46722e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54193 | 0.54193 | 0.54193 | 0.0 | 81.73 Neigh | 0.042141 | 0.042141 | 0.042141 | 0.0 | 6.36 Comm | 0.020454 | 0.020454 | 0.020454 | 0.0 | 3.08 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.08 Other | | 0.05786 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155761 -515.27794 -515.27794 -228.63372 -24.413104 -46.471823 -615.01624 -515.27794 0 1155800 -515.27894 -515.27894 -13.422167 -14.295134 -11.037238 -14.93413 -515.27894 0 1155900 -515.27898 -515.27898 1.5807444 2.9216459 0.44821108 1.3723761 -515.27898 0 1156000 -515.27898 -515.27898 0.30666956 0.1486926 -0.35494937 1.1262655 -515.27898 0 1156100 -515.27898 -515.27898 0.038682982 0.070107479 -0.023638252 0.069579718 -515.27898 0 1156200 -515.27898 -515.27898 -4.305105e-06 4.8878245e-05 3.0904432e-05 -9.2697992e-05 -515.27898 0 1156246 -515.27898 -515.27898 8.4864271e-07 2.9817883e-07 4.5208043e-07 1.7956689e-06 -515.27898 0 Loop time of 0.672098 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.277938252 -515.278979835 -515.278979835 Force two-norm initial, final = 0.506262 1.79018e-09 Force max component initial, final = 0.486518 1.42051e-09 Final line search alpha, max atom move = 1 1.42051e-09 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55364 | 0.55364 | 0.55364 | 0.0 | 82.38 Neigh | 0.039176 | 0.039176 | 0.039176 | 0.0 | 5.83 Comm | 0.020734 | 0.020734 | 0.020734 | 0.0 | 3.08 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.08 Other | | 0.05786 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156246 -515.18239 -515.18239 396.31786 -272.36115 84.070904 1377.2438 -515.18239 0 1156300 -515.18839 -515.18839 -8.114663 18.837318 -4.0720227 -39.109285 -515.18839 0 1156400 -515.18859 -515.18859 6.4149735 14.953366 5.5823038 -1.2907495 -515.18859 0 1156500 -515.18859 -515.18859 -0.25586464 0.26943358 -0.66704968 -0.36997782 -515.18859 0 1156600 -515.18859 -515.18859 0.83009629 0.95910371 1.0982612 0.43292395 -515.18859 0 1156700 -515.18859 -515.18859 -0.37387278 -0.14898884 -0.31408417 -0.65854533 -515.18859 0 1156800 -515.1886 -515.1886 0.025291321 0.10727665 0.25230712 -0.28370981 -515.1886 0 1156900 -515.1886 -515.1886 0.24300306 0.12236218 -0.35285853 0.95950552 -515.1886 0 1157000 -515.1886 -515.1886 0.0038200934 -0.064006328 0.093576545 -0.018109937 -515.1886 0 1157100 -515.1886 -515.1886 -4.6077517e-05 4.1624676e-05 -0.00022028676 4.0429534e-05 -515.1886 0 1157200 -515.1886 -515.1886 7.3271778e-07 1.6294677e-06 2.1809418e-06 -1.6122562e-06 -515.1886 0 1157300 -515.1886 -515.1886 -2.1296903e-09 1.2545312e-08 -1.0833813e-08 -8.1005702e-09 -515.1886 0 1157400 -515.1886 -515.1886 -9.1615707e-09 3.4832674e-09 -2.2399655e-08 -8.5683248e-09 -515.1886 0 1157489 -515.1886 -515.1886 3.0322337e-09 4.7766663e-09 5.263332e-10 3.7937015e-09 -515.1886 0 Loop time of 1.70985 on 1 procs for 1243 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.182386939 -515.188595062 -515.188595062 Force two-norm initial, final = 1.17122 5.36542e-12 Force max component initial, final = 1.08929 3.77988e-12 Final line search alpha, max atom move = 1 3.77988e-12 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4576 | 1.4576 | 1.4576 | 0.0 | 85.25 Neigh | 0.046123 | 0.046123 | 0.046123 | 0.0 | 2.70 Comm | 0.05069 | 0.05069 | 0.05069 | 0.0 | 2.96 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.02 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.09 Other | | 0.1537 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157489 -515.10399 -515.10399 394.51202 -211.78551 89.169348 1306.1522 -515.10399 0 1157500 -515.1083 -515.1083 17.117357 -0.70386656 -3.4506169 55.506553 -515.1083 0 1157600 -515.1093 -515.1093 8.4409294 -7.5243682 24.302903 8.544253 -515.1093 0 1157700 -515.10932 -515.10932 3.2481591 4.727976 -0.049403201 5.0659046 -515.10932 0 1157800 -515.10932 -515.10932 0.010165878 -0.0088090603 0.043078804 -0.0037721112 -515.10932 0 1157900 -515.10932 -515.10932 -0.00072954658 -0.0067612075 0.010475219 -0.005902651 -515.10932 0 1158000 -515.10932 -515.10932 3.4830895e-07 2.7565961e-07 8.3025255e-07 -6.0985305e-08 -515.10932 0 1158100 -515.10932 -515.10932 -2.6890147e-09 6.3859911e-11 -2.2633096e-09 -5.8675944e-09 -515.10932 0 1158132 -515.10932 -515.10932 -8.3478977e-10 -1.2624694e-09 6.1152615e-10 -1.853426e-09 -515.10932 0 Loop time of 0.916866 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.103986853 -515.109324287 -515.109324287 Force two-norm initial, final = 1.10149 2.76626e-12 Force max component initial, final = 1.03342 1.46631e-12 Final line search alpha, max atom move = 1 1.46631e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76086 | 0.76086 | 0.76086 | 0.0 | 82.98 Neigh | 0.046172 | 0.046172 | 0.046172 | 0.0 | 5.04 Comm | 0.027951 | 0.027951 | 0.027951 | 0.0 | 3.05 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.08 Other | | 0.08097 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158132 -515.03851 -515.03851 317.69364 -281.23 69.377872 1164.9331 -515.03851 0 1158200 -515.04244 -515.04244 -8.9076788 -5.7370396 8.4687924 -29.454789 -515.04244 0 1158300 -515.04256 -515.04256 -0.38140892 -0.12712088 0.34730756 -1.3644134 -515.04256 0 1158400 -515.04256 -515.04256 -0.78968474 -0.6301304 -1.5351431 -0.2037807 -515.04256 0 1158500 -515.04256 -515.04256 0.072376828 0.050062411 -0.30297738 0.47004546 -515.04256 0 1158600 -515.04256 -515.04256 0.026632588 0.020253697 0.032711658 0.026932409 -515.04256 0 1158700 -515.04256 -515.04256 0.0025668911 0.0047078705 -0.00033947076 0.0033322737 -515.04256 0 1158800 -515.04256 -515.04256 0.0032179949 0.0089333383 -0.0067549789 0.0074756253 -515.04256 0 1158900 -515.04256 -515.04256 -1.2584396e-05 -2.8776154e-05 -0.00017667583 0.0001676988 -515.04256 0 1159000 -515.04256 -515.04256 8.9221861e-06 -1.6197083e-05 1.2241596e-05 3.0722046e-05 -515.04256 0 1159100 -515.04256 -515.04256 6.571037e-09 2.3844002e-08 6.2425789e-09 -1.037347e-08 -515.04256 0 1159200 -515.04256 -515.04256 -8.4908997e-09 -1.9333261e-09 -1.1427085e-08 -1.2112288e-08 -515.04256 0 1159249 -515.04256 -515.04256 -3.8765403e-09 -2.8147058e-09 2.5499729e-09 -1.1364888e-08 -515.04256 0 Loop time of 1.54257 on 1 procs for 1117 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.038507325 -515.042560739 -515.042560739 Force two-norm initial, final = 0.992259 9.61856e-12 Force max component initial, final = 0.922004 8.9941e-12 Final line search alpha, max atom move = 1 8.9941e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2953 | 1.2953 | 1.2953 | 0.0 | 83.97 Neigh | 0.061579 | 0.061579 | 0.061579 | 0.0 | 3.99 Comm | 0.046204 | 0.046204 | 0.046204 | 0.0 | 3.00 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 0.08 Other | | 0.1379 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159249 -514.98631 -514.98631 272.46641 -222.51194 37.08431 1002.8269 -514.98631 0 1159300 -514.98902 -514.98902 -1.3082047 39.290427 -41.021739 -2.1933024 -514.98902 0 1159400 -514.9891 -514.9891 2.1660923 -4.4608715 5.2043547 5.7547938 -514.9891 0 1159500 -514.9891 -514.9891 3.9844631 -0.11095079 4.9794155 7.0849247 -514.9891 0 1159600 -514.9891 -514.9891 0.35597415 0.70925801 0.096522441 0.26214201 -514.9891 0 1159700 -514.9891 -514.9891 -0.085964717 -0.13824556 -0.050589645 -0.069058943 -514.9891 0 1159768 -514.9891 -514.9891 -0.0091578493 -0.028567339 -0.040634051 0.041727841 -514.9891 0 Loop time of 0.748417 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.986313765 -514.989098344 -514.989098344 Force two-norm initial, final = 0.84679 5.37173e-05 Force max component initial, final = 0.793939 3.30336e-05 Final line search alpha, max atom move = 1 3.30336e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6088 | 0.6088 | 0.6088 | 0.0 | 81.35 Neigh | 0.050398 | 0.050398 | 0.050398 | 0.0 | 6.73 Comm | 0.023303 | 0.023303 | 0.023303 | 0.0 | 3.11 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.08 Other | | 0.06518 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159768 -514.94776 -514.94776 220.74879 -136.62447 35.755417 763.11543 -514.94776 0 1159800 -514.94928 -514.94928 -9.778876 -39.376382 27.21756 -17.177807 -514.94928 0 1159900 -514.94937 -514.94937 -5.885856 3.4012529 -4.127515 -16.931306 -514.94937 0 1160000 -514.94938 -514.94938 -0.028838323 -0.12262655 -0.25418594 0.29029752 -514.94938 0 1160100 -514.94938 -514.94938 -0.64241819 -0.81849887 -0.26270827 -0.84604743 -514.94938 0 1160200 -514.94938 -514.94938 0.27172305 0.053779908 0.36537075 0.39601849 -514.94938 0 1160300 -514.94938 -514.94938 0.062802346 0.074655292 0.053828021 0.059923725 -514.94938 0 1160400 -514.94938 -514.94938 0.00044100697 0.0018979197 -3.8221137e-05 -0.00053667765 -514.94938 0 1160500 -514.94938 -514.94938 3.1714363e-06 2.3325084e-05 2.457759e-05 -3.8388365e-05 -514.94938 0 1160600 -514.94938 -514.94938 5.0705443e-08 2.792161e-08 1.0449401e-07 1.9700707e-08 -514.94938 0 1160675 -514.94938 -514.94938 -4.0319286e-09 -7.2400413e-09 -1.2273347e-08 7.4176023e-09 -514.94938 0 Loop time of 1.24524 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.947758504 -514.949377441 -514.949377441 Force two-norm initial, final = 0.640356 1.32024e-11 Force max component initial, final = 0.604308 9.72068e-12 Final line search alpha, max atom move = 1 9.72068e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0634 | 1.0634 | 1.0634 | 0.0 | 85.40 Neigh | 0.028625 | 0.028625 | 0.028625 | 0.0 | 2.30 Comm | 0.03695 | 0.03695 | 0.03695 | 0.0 | 2.97 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.09 Other | | 0.115 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160675 -514.92232 -514.92232 112.97608 -97.647954 -20.12895 456.70514 -514.92232 0 1160700 -514.92297 -514.92297 -50.565979 -87.766637 -46.843527 -17.087773 -514.92297 0 1160800 -514.92301 -514.92301 -0.065207683 -0.26027535 -0.69753885 0.76219115 -514.92301 0 1160900 -514.92302 -514.92302 -0.023522745 0.032868576 -0.06336855 -0.040068261 -514.92302 0 1161000 -514.92302 -514.92302 -0.00068889538 0.0013665505 -5.3066325e-07 -0.003432706 -514.92302 0 1161003 -514.92302 -514.92302 0.00013252644 1.178225e-05 0.00025240589 0.00013339117 -514.92302 0 Loop time of 0.463066 on 1 procs for 328 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.922322095 -514.923016289 -514.923016289 Force two-norm initial, final = 0.389333 4.17592e-07 Force max component initial, final = 0.361729 1.99934e-07 Final line search alpha, max atom move = 1 1.99934e-07 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37643 | 0.37643 | 0.37643 | 0.0 | 81.29 Neigh | 0.031261 | 0.031261 | 0.031261 | 0.0 | 6.75 Comm | 0.014574 | 0.014574 | 0.014574 | 0.0 | 3.15 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.08 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.08 Other | | 0.04007 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161003 -514.90906 -514.90906 16.443643 -53.703395 -72.477174 175.5115 -514.90906 0 1161100 -514.90921 -514.90921 -0.80864497 -1.1149479 -0.41654252 -0.89444446 -514.90921 0 1161200 -514.90921 -514.90921 -0.25400629 -0.13464958 0.19960389 -0.82697317 -514.90921 0 1161300 -514.90921 -514.90921 -0.087465859 -0.12304461 -0.1846233 0.045270337 -514.90921 0 1161400 -514.90921 -514.90921 0.033600924 -0.0005943647 -0.014520743 0.11591788 -514.90921 0 1161500 -514.90921 -514.90921 0.00084095243 0.00022321406 0.00051752371 0.0017821195 -514.90921 0 1161553 -514.90921 -514.90921 0.00036637759 0.00048721444 5.8701609e-05 0.00055321673 -514.90921 0 Loop time of 0.72605 on 1 procs for 550 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.909061842 -514.909209845 -514.909209845 Force two-norm initial, final = 0.167704 9.26952e-07 Force max component initial, final = 0.139026 4.382e-07 Final line search alpha, max atom move = 1 4.382e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63046 | 0.63046 | 0.63046 | 0.0 | 86.83 Neigh | 0.0055513 | 0.0055513 | 0.0055513 | 0.0 | 0.76 Comm | 0.020826 | 0.020826 | 0.020826 | 0.0 | 2.87 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.08 Other | | 0.06849 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161553 -514.90784 -514.90784 -10.634561 31.691139 -61.947344 -1.6474786 -514.90784 0 1161600 -514.90785 -514.90785 -0.43855318 -0.57970565 -0.075653289 -0.66030061 -514.90785 0 1161700 -514.90785 -514.90785 -0.66721874 -0.42227141 -1.3785733 -0.20081156 -514.90785 0 1161800 -514.90785 -514.90785 -0.0029322517 -0.0084308786 0.00266348 -0.0030293564 -514.90785 0 1161900 -514.90785 -514.90785 0.00032214376 0.0023630438 -0.0019268706 0.0005302581 -514.90785 0 1162000 -514.90785 -514.90785 1.9522597e-07 2.2605854e-07 2.3519938e-07 1.2441999e-07 -514.90785 0 1162100 -514.90785 -514.90785 -5.5052152e-09 -2.8060492e-09 -7.03418e-09 -6.6754163e-09 -514.90785 0 1162137 -514.90785 -514.90785 3.4950394e-09 2.2484011e-09 3.6052835e-09 4.6314336e-09 -514.90785 0 Loop time of 0.795833 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.907836031 -514.907845875 -514.907845875 Force two-norm initial, final = 0.0572746 6.20287e-12 Force max component initial, final = 0.0490706 3.6687e-12 Final line search alpha, max atom move = 1 3.6687e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6951 | 0.6951 | 0.6951 | 0.0 | 87.34 Neigh | 0.0015051 | 0.0015051 | 0.0015051 | 0.0 | 0.19 Comm | 0.022774 | 0.022774 | 0.022774 | 0.0 | 2.86 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.09 Other | | 0.07559 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162137 -514.91892 -514.91892 -41.913197 108.88912 -46.911447 -187.71727 -514.91892 0 1162200 -514.91904 -514.91904 -7.3280649 -3.3199601 -9.3002801 -9.3639546 -514.91904 0 1162300 -514.91904 -514.91904 0.17212617 0.66791654 -0.74931395 0.59777593 -514.91904 0 1162400 -514.91904 -514.91904 -0.16247987 -0.1748576 -0.65339925 0.34081725 -514.91904 0 1162500 -514.91904 -514.91904 0.01580351 -0.062666028 -0.13101014 0.2410867 -514.91904 0 1162600 -514.91904 -514.91904 4.2292918e-06 2.6762748e-05 -2.8877161e-05 1.4802289e-05 -514.91904 0 1162700 -514.91904 -514.91904 -1.1065878e-06 -1.6591616e-06 -1.2957574e-06 -3.6484439e-07 -514.91904 0 1162800 -514.91904 -514.91904 -3.5526095e-08 -4.5187718e-08 -9.6352311e-11 -6.1294215e-08 -514.91904 0 1162900 -514.91904 -514.91904 -1.163421e-08 -1.3242e-08 -1.6174425e-08 -5.4862059e-09 -514.91904 0 1162917 -514.91904 -514.91904 2.3844824e-09 7.0546028e-09 -3.4073275e-10 4.3957731e-10 -514.91904 0 Loop time of 1.06175 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.91892012 -514.919038894 -514.919038894 Force two-norm initial, final = 0.182802 5.97333e-12 Force max component initial, final = 0.148697 5.58771e-12 Final line search alpha, max atom move = 1 5.58771e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92257 | 0.92257 | 0.92257 | 0.0 | 86.89 Neigh | 0.0081539 | 0.0081539 | 0.0081539 | 0.0 | 0.77 Comm | 0.030764 | 0.030764 | 0.030764 | 0.0 | 2.90 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.09 Other | | 0.09912 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162917 -514.94219 -514.94219 -73.27247 185.95565 -34.261309 -371.51175 -514.94219 0 1163000 -514.94266 -514.94266 -0.33472996 1.4943841 0.47965075 -2.9782247 -514.94266 0 1163100 -514.94266 -514.94266 -0.045290723 -0.036493912 -0.23883394 0.13945568 -514.94266 0 1163200 -514.94266 -514.94266 -0.045653446 0.066861761 0.027572388 -0.23139449 -514.94266 0 1163300 -514.94266 -514.94266 -0.085282868 -0.081897168 -0.10854816 -0.065403278 -514.94266 0 1163400 -514.94266 -514.94266 -0.00013819974 0.0012266143 0.0048494284 -0.0064906419 -514.94266 0 1163500 -514.94266 -514.94266 -6.8593901e-07 -5.7211959e-07 -2.6693902e-06 1.1836928e-06 -514.94266 0 1163561 -514.94266 -514.94266 7.3741288e-08 -1.116769e-06 1.5611533e-06 -2.2316049e-07 -514.94266 0 Loop time of 0.873874 on 1 procs for 644 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.94218933 -514.942664745 -514.942664745 Force two-norm initial, final = 0.34517 1.71695e-09 Force max component initial, final = 0.294275 1.23655e-09 Final line search alpha, max atom move = 1 1.23655e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7452 | 0.7452 | 0.7452 | 0.0 | 85.28 Neigh | 0.021631 | 0.021631 | 0.021631 | 0.0 | 2.48 Comm | 0.026104 | 0.026104 | 0.026104 | 0.0 | 2.99 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.09 Other | | 0.08003 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163561 -514.9772 -514.9772 -92.351213 280.31229 -25.128322 -532.2376 -514.9772 0 1163600 -514.97817 -514.97817 -18.782047 1.6768502 23.54861 -81.5716 -514.97817 0 1163700 -514.97823 -514.97823 -0.25692737 1.5155893 3.0253722 -5.3117437 -514.97823 0 1163800 -514.97823 -514.97823 1.2059632 0.63872548 1.7714013 1.2077628 -514.97823 0 1163900 -514.97823 -514.97823 0.32967866 0.67631225 -0.61982252 0.93254624 -514.97823 0 1164000 -514.97823 -514.97823 0.088019028 0.22733226 -0.11707437 0.15379918 -514.97823 0 1164100 -514.97823 -514.97823 0.0075327689 0.057078238 -0.032362243 -0.0021176888 -514.97823 0 1164200 -514.97823 -514.97823 0.0008421004 0.0001817457 0.0012347524 0.0011098031 -514.97823 0 1164300 -514.97823 -514.97823 -1.1641229e-06 5.0629265e-05 6.0870751e-05 -0.00011499238 -514.97823 0 1164400 -514.97823 -514.97823 -4.5736444e-09 4.0688897e-08 -5.5175621e-08 7.6579082e-10 -514.97823 0 1164478 -514.97823 -514.97823 -3.773992e-09 -1.2418797e-08 4.9945478e-09 -3.8977272e-09 -514.97823 0 Loop time of 1.2348 on 1 procs for 917 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.977201516 -514.978232185 -514.978232185 Force two-norm initial, final = 0.49947 1.14344e-11 Force max component initial, final = 0.421559 9.83436e-12 Final line search alpha, max atom move = 1 9.83436e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0426 | 1.0426 | 1.0426 | 0.0 | 84.43 Neigh | 0.042217 | 0.042217 | 0.042217 | 0.0 | 3.42 Comm | 0.036849 | 0.036849 | 0.036849 | 0.0 | 2.98 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.09 Other | | 0.1118 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164478 -515.02345 -515.02345 -156.35349 279.4082 -8.1025696 -740.36609 -515.02345 0 1164500 -515.02521 -515.02521 19.918429 13.186924 29.808634 16.759729 -515.02521 0 1164600 -515.02535 -515.02535 0.78318192 0.59557118 1.5715598 0.18241481 -515.02535 0 1164700 -515.02535 -515.02535 0.04135115 -0.39900032 0.16138873 0.36166504 -515.02535 0 1164800 -515.02535 -515.02535 -0.00033346372 0.0064131363 -0.0030635465 -0.004349981 -515.02535 0 1164900 -515.02535 -515.02535 -1.0537924e-07 2.1073134e-06 -1.9923722e-06 -4.3107891e-07 -515.02535 0 1164979 -515.02535 -515.02535 -1.8546538e-08 -2.6090666e-08 -9.0014702e-09 -2.0547477e-08 -515.02535 0 Loop time of 0.686668 on 1 procs for 501 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.02345086 -515.025349009 -515.025349009 Force two-norm initial, final = 0.6572 3.56628e-11 Force max component initial, final = 0.586355 2.06582e-11 Final line search alpha, max atom move = 1 2.06582e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56704 | 0.56704 | 0.56704 | 0.0 | 82.58 Neigh | 0.036911 | 0.036911 | 0.036911 | 0.0 | 5.38 Comm | 0.021459 | 0.021459 | 0.021459 | 0.0 | 3.13 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.05 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.08 Other | | 0.06035 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164979 -515.0818 -515.0818 -271.95637 220.67143 -49.854555 -986.68599 -515.0818 0 1165000 -515.08457 -515.08457 29.349116 22.585523 130.21383 -64.752003 -515.08457 0 1165100 -515.08493 -515.08493 12.615226 2.5026765 14.459125 20.883876 -515.08493 0 1165200 -515.08497 -515.08497 1.3844179 5.8292009 5.6640351 -7.3399824 -515.08497 0 1165300 -515.08497 -515.08497 0.030254841 0.56124742 -0.39541751 -0.075065386 -515.08497 0 1165400 -515.08497 -515.08497 -0.069054154 0.13199594 -0.029483242 -0.30967516 -515.08497 0 1165500 -515.08497 -515.08497 -0.020451485 0.01513048 -0.034305078 -0.042179857 -515.08497 0 1165600 -515.08497 -515.08497 0.013157052 0.01719467 -0.0022523709 0.024528858 -515.08497 0 1165700 -515.08497 -515.08497 0.026697481 0.050279349 0.026100628 0.0037124654 -515.08497 0 1165718 -515.08497 -515.08497 0.0050430594 0.012402755 -0.0061173915 0.008843815 -515.08497 0 Loop time of 1.07187 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.081795897 -515.084967127 -515.084967127 Force two-norm initial, final = 0.838761 1.35862e-05 Force max component initial, final = 0.781328 9.81807e-06 Final line search alpha, max atom move = 1 9.81807e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88035 | 0.88035 | 0.88035 | 0.0 | 82.13 Neigh | 0.064026 | 0.064026 | 0.064026 | 0.0 | 5.97 Comm | 0.032996 | 0.032996 | 0.032996 | 0.0 | 3.08 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.09 Other | | 0.09334 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 98 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165718 -515.15364 -515.15364 -360.31529 184.79517 -65.100041 -1200.641 -515.15364 0 1165800 -515.15827 -515.15827 -11.020228 18.849505 -9.2125456 -42.697642 -515.15827 0 1165900 -515.15837 -515.15837 -1.624964 -9.1588436 -3.3164297 7.6003812 -515.15837 0 1166000 -515.15837 -515.15837 -1.8328105 -6.4373299 -5.0333382 5.9722365 -515.15837 0 1166100 -515.15838 -515.15838 -0.15057212 -0.98710079 -0.74821196 1.2835964 -515.15838 0 1166200 -515.15838 -515.15838 0.040884756 -0.1509877 0.81086028 -0.53721831 -515.15838 0 1166300 -515.15838 -515.15838 0.12741836 0.05973598 0.15942734 0.16309177 -515.15838 0 1166328 -515.15838 -515.15838 0.047912438 0.034364924 0.10091054 0.0084618536 -515.15838 0 Loop time of 0.923952 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.153635159 -515.158375886 -515.158375886 Force two-norm initial, final = 1.00565 8.70258e-05 Force max component initial, final = 0.950529 7.98629e-05 Final line search alpha, max atom move = 1 7.98629e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72474 | 0.72474 | 0.72474 | 0.0 | 78.44 Neigh | 0.091903 | 0.091903 | 0.091903 | 0.0 | 9.95 Comm | 0.02952 | 0.02952 | 0.02952 | 0.0 | 3.19 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.08 Other | | 0.07694 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 138 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166328 -515.2411 -515.2411 -474.58413 96.304336 -117.98789 -1402.0688 -515.2411 0 1166400 -515.24727 -515.24727 22.958412 -38.375932 25.803561 81.447608 -515.24727 0 1166500 -515.24743 -515.24743 -6.9205453 -10.274041 -18.163123 7.6755274 -515.24743 0 1166600 -515.24744 -515.24744 1.2015796 1.0538646 0.8421962 1.708678 -515.24744 0 1166700 -515.24744 -515.24744 -0.16321736 -0.072836617 -0.25233915 -0.1644763 -515.24744 0 1166800 -515.24744 -515.24744 0.012477163 0.01875886 0.024288642 -0.005616012 -515.24744 0 1166900 -515.24744 -515.24744 0.0006327783 0.0033474573 0.00064670273 -0.0020958251 -515.24744 0 1167000 -515.24744 -515.24744 4.5402447e-05 8.6928198e-05 0.00014463193 -9.5352788e-05 -515.24744 0 1167100 -515.24744 -515.24744 2.1868553e-08 3.1791042e-09 7.5539781e-09 5.4872578e-08 -515.24744 0 1167200 -515.24744 -515.24744 1.0491718e-08 1.0872019e-08 8.5874483e-09 1.2015686e-08 -515.24744 0 1167222 -515.24744 -515.24744 -8.0216153e-09 -7.9793884e-09 -9.1579397e-09 -6.9275178e-09 -515.24744 0 Loop time of 1.27924 on 1 procs for 894 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.241096925 -515.247435853 -515.247435853 Force two-norm initial, final = 1.16353 1.18724e-11 Force max component initial, final = 1.10961 7.24477e-12 Final line search alpha, max atom move = 1 7.24477e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0473 | 1.0473 | 1.0473 | 0.0 | 81.87 Neigh | 0.081421 | 0.081421 | 0.081421 | 0.0 | 6.36 Comm | 0.039223 | 0.039223 | 0.039223 | 0.0 | 3.07 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.08 Other | | 0.1099 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167222 -515.34318 -515.34318 -490.15514 87.697006 -88.740029 -1469.4224 -515.34318 0 1167300 -515.35016 -515.35016 142.54132 177.58583 -4.3017133 254.33983 -515.35016 0 1167400 -515.35021 -515.35021 -0.17991848 0.4912588 -0.028418464 -1.0025958 -515.35021 0 1167500 -515.35021 -515.35021 1.4947218 2.5973376 1.0798285 0.80699925 -515.35021 0 1167600 -515.35021 -515.35021 -0.033397013 -0.23051856 -0.012696821 0.14302434 -515.35021 0 1167700 -515.35021 -515.35021 -0.00023937647 -0.0023758414 0.00097433426 0.00068337769 -515.35021 0 1167800 -515.35021 -515.35021 -8.3214628e-05 6.35923e-05 -4.0759589e-05 -0.0002724766 -515.35021 0 1167900 -515.35021 -515.35021 -5.8332835e-06 -1.1653567e-05 -9.1752177e-07 -4.9287616e-06 -515.35021 0 1168000 -515.35021 -515.35021 -8.3933856e-09 1.4137892e-07 -1.463629e-07 -2.0196178e-08 -515.35021 0 1168100 -515.35021 -515.35021 4.6394195e-09 -6.1602404e-09 1.1236957e-08 8.841542e-09 -515.35021 0 1168139 -515.35021 -515.35021 5.868608e-09 8.009907e-09 -4.8539812e-10 1.0081315e-08 -515.35021 0 Loop time of 1.30106 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.343178676 -515.350210959 -515.350210959 Force two-norm initial, final = 1.21796 1.07805e-11 Force max component initial, final = 1.16242 7.97563e-12 Final line search alpha, max atom move = 1 7.97563e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1037 | 1.1037 | 1.1037 | 0.0 | 84.83 Neigh | 0.041136 | 0.041136 | 0.041136 | 0.0 | 3.16 Comm | 0.038096 | 0.038096 | 0.038096 | 0.0 | 2.93 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.08 Other | | 0.1169 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25085 ave 25085 max 25085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25085 Ave neighs/atom = 216.25 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168139 -515.45478 -515.45478 -433.48468 135.26044 -43.425573 -1392.2889 -515.45478 0 1168200 -515.46135 -515.46135 100.85865 223.18513 35.452096 43.938709 -515.46135 0 1168300 -515.46147 -515.46147 3.5683961 -3.9083353 10.169549 4.4439751 -515.46147 0 1168400 -515.46147 -515.46147 -0.049441057 2.8148299 -4.1037938 1.1406407 -515.46147 0 1168500 -515.46147 -515.46147 -2.0001522 -0.87039421 1.3497114 -6.4797737 -515.46147 0 1168600 -515.46147 -515.46147 0.55190883 1.0737672 0.50044811 0.081511132 -515.46147 0 1168700 -515.46147 -515.46147 0.33818345 0.72909064 -0.20232193 0.48778164 -515.46147 0 1168800 -515.46147 -515.46147 -0.25500695 -0.36144952 -0.14376749 -0.25980382 -515.46147 0 1168900 -515.46147 -515.46147 -0.0090358679 -0.052208375 -0.026164453 0.051265224 -515.46147 0 1169000 -515.46147 -515.46147 -0.00029452948 0.0037252175 0.0017486498 -0.0063574557 -515.46147 0 1169100 -515.46147 -515.46147 -4.0535879e-05 4.917697e-05 -0.0014662996 0.001295515 -515.46147 0 1169200 -515.46147 -515.46147 -7.8280726e-08 -1.9736368e-05 2.3363536e-05 -3.8620111e-06 -515.46147 0 1169300 -515.46147 -515.46147 -1.7570474e-07 2.736494e-07 -2.6421853e-08 -7.7434177e-07 -515.46147 0 1169400 -515.46147 -515.46147 -6.4796818e-09 -1.745651e-09 -1.0003398e-08 -7.6899963e-09 -515.46147 0 1169494 -515.46147 -515.46147 3.013802e-09 7.1288119e-09 -2.3524952e-09 4.2650892e-09 -515.46147 0 Loop time of 1.8731 on 1 procs for 1355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.454781788 -515.461473915 -515.461473915 Force two-norm initial, final = 1.16048 7.10432e-12 Force max component initial, final = 1.10092 5.63412e-12 Final line search alpha, max atom move = 1 5.63412e-12 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6095 | 1.6095 | 1.6095 | 0.0 | 85.93 Neigh | 0.038002 | 0.038002 | 0.038002 | 0.0 | 2.03 Comm | 0.053925 | 0.053925 | 0.053925 | 0.0 | 2.88 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.02 Modify | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 0.09 Other | | 0.1698 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169494 -515.56683 -515.56683 -309.44412 270.05317 22.086042 -1220.4716 -515.56683 0 1169500 -515.57071 -515.57071 -108.21836 -7.685323 -273.5435 -43.426255 -515.57071 0 1169600 -515.57224 -515.57224 -0.036433575 -3.5991655 47.556815 -44.06695 -515.57224 0 1169700 -515.57229 -515.57229 0.0411843 0.20445564 -5.9844698 5.9035671 -515.57229 0 1169800 -515.57229 -515.57229 0.32150677 0.79632195 -1.0232408 1.1914391 -515.57229 0 1169900 -515.57229 -515.57229 0.020244409 0.0081623494 0.042469855 0.010101022 -515.57229 0 1170000 -515.57229 -515.57229 0.001752012 -0.00071707798 0.0029579043 0.0030152095 -515.57229 0 1170100 -515.57229 -515.57229 9.20886e-06 4.3354043e-06 1.9558629e-05 3.7325473e-06 -515.57229 0 1170200 -515.57229 -515.57229 2.8308981e-06 2.7918181e-06 2.8858864e-06 2.8149898e-06 -515.57229 0 1170300 -515.57229 -515.57229 -6.2182022e-09 -1.924173e-09 -5.0090737e-09 -1.172136e-08 -515.57229 0 1170400 -515.57229 -515.57229 -6.7501816e-09 -7.89143e-10 -9.3164685e-09 -1.0144933e-08 -515.57229 0 1170437 -515.57229 -515.57229 8.7457418e-10 1.0103956e-09 1.7902263e-09 -1.7689936e-10 -515.57229 0 Loop time of 1.35008 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.566830347 -515.572288905 -515.572288905 Force two-norm initial, final = 1.03928 2.35253e-12 Force max component initial, final = 0.964698 1.41468e-12 Final line search alpha, max atom move = 1 1.41468e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1194 | 1.1194 | 1.1194 | 0.0 | 82.92 Neigh | 0.071239 | 0.071239 | 0.071239 | 0.0 | 5.28 Comm | 0.040703 | 0.040703 | 0.040703 | 0.0 | 3.01 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.08 Other | | 0.1173 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 105 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170437 -515.66804 -515.66804 -251.59095 200.53861 77.920881 -1033.2323 -515.66804 0 1170500 -515.67181 -515.67181 -7.0074514 -5.3805351 -6.1637443 -9.4780749 -515.67181 0 1170600 -515.6719 -515.6719 0.35361852 -0.89676314 1.6525451 0.30507358 -515.6719 0 1170700 -515.6719 -515.6719 -0.48617624 0.83891846 -2.0259773 -0.27146991 -515.6719 0 1170800 -515.6719 -515.6719 0.09789119 0.11099042 0.11573536 0.066947791 -515.6719 0 1170900 -515.6719 -515.6719 -0.00026084831 -0.00012476842 0.00021903354 -0.00087681005 -515.6719 0 1170926 -515.6719 -515.6719 0.0013186428 0.0023785705 0.002948516 -0.0013711581 -515.6719 0 Loop time of 0.699793 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.66803659 -515.671902095 -515.671902095 Force two-norm initial, final = 0.878245 3.28333e-06 Force max component initial, final = 0.81647 2.32947e-06 Final line search alpha, max atom move = 1 2.32947e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57414 | 0.57414 | 0.57414 | 0.0 | 82.04 Neigh | 0.043845 | 0.043845 | 0.043845 | 0.0 | 6.27 Comm | 0.021358 | 0.021358 | 0.021358 | 0.0 | 3.05 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.08 Other | | 0.05977 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170926 -515.74634 -515.74634 -220.47133 43.898832 81.445991 -786.75881 -515.74634 0 1171000 -515.74853 -515.74853 -3.7104172 0.55215113 -9.1343678 -2.5490349 -515.74853 0 1171100 -515.74854 -515.74854 0.17495829 1.9164982 -1.2906559 -0.10096739 -515.74854 0 1171200 -515.74854 -515.74854 -1.3043495 -3.4899864 -0.11626435 -0.30679785 -515.74854 0 1171300 -515.74854 -515.74854 -0.38985665 0.013430527 -0.68974443 -0.49325605 -515.74854 0 1171400 -515.74854 -515.74854 0.0055844709 0.057155857 -0.017606478 -0.022795966 -515.74854 0 1171500 -515.74854 -515.74854 -0.0075092185 -0.0057793533 -0.010055828 -0.0066924748 -515.74854 0 1171600 -515.74854 -515.74854 -0.00093985488 -0.0015727754 -0.001147268 -9.9521232e-05 -515.74854 0 1171700 -515.74854 -515.74854 1.2737927e-08 7.7198263e-08 -7.7019868e-08 3.8035386e-08 -515.74854 0 1171800 -515.74854 -515.74854 3.0770279e-08 1.7275065e-08 2.4176006e-08 5.0859765e-08 -515.74854 0 1171900 -515.74854 -515.74854 1.9103256e-09 1.6370831e-09 1.7697474e-09 2.3241462e-09 -515.74854 0 1171905 -515.74854 -515.74854 1.6084493e-10 7.0224891e-10 6.632995e-10 -8.8301362e-10 -515.74854 0 Loop time of 1.30368 on 1 procs for 979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.74634375 -515.748542907 -515.748542907 Force two-norm initial, final = 0.659365 1.92647e-12 Force max component initial, final = 0.62158 6.97704e-13 Final line search alpha, max atom move = 1 6.97704e-13 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1199 | 1.1199 | 1.1199 | 0.0 | 85.90 Neigh | 0.030038 | 0.030038 | 0.030038 | 0.0 | 2.30 Comm | 0.037369 | 0.037369 | 0.037369 | 0.0 | 2.87 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.09 Other | | 0.115 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171905 -515.7936 -515.7936 -98.528861 26.466538 109.75431 -431.80743 -515.7936 0 1172000 -515.79429 -515.79429 21.877738 39.059654 23.515254 3.0583063 -515.79429 0 1172100 -515.79431 -515.79431 -0.77256328 1.7626057 -6.172093 2.0917974 -515.79431 0 1172200 -515.79431 -515.79431 0.32876125 3.609637 0.39358659 -3.0169398 -515.79431 0 1172300 -515.79431 -515.79431 -0.018328904 -0.081328731 -0.097052281 0.1233943 -515.79431 0 1172400 -515.79431 -515.79431 -0.18957793 -0.32113263 -0.47926738 0.23166623 -515.79431 0 1172462 -515.79431 -515.79431 0.038166064 0.031329447 0.021540651 0.061628095 -515.79431 0 Loop time of 0.811381 on 1 procs for 557 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.793596122 -515.794309784 -515.794309784 Force two-norm initial, final = 0.371169 5.76872e-05 Force max component initial, final = 0.341095 4.8685e-05 Final line search alpha, max atom move = 1 4.8685e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65348 | 0.65348 | 0.65348 | 0.0 | 80.54 Neigh | 0.063079 | 0.063079 | 0.063079 | 0.0 | 7.77 Comm | 0.025372 | 0.025372 | 0.025372 | 0.0 | 3.13 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.08 Other | | 0.06868 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172462 -515.80632 -515.80632 15.090408 -71.860139 183.23183 -66.100469 -515.80632 0 1172500 -515.80636 -515.80636 -1.9008194 -1.8822226 -1.8026954 -2.0175401 -515.80636 0 1172600 -515.80636 -515.80636 -0.33250506 -1.8758281 3.467866 -2.5895531 -515.80636 0 1172700 -515.80636 -515.80636 0.061708301 -0.027752815 0.52306673 -0.31018901 -515.80636 0 1172800 -515.80636 -515.80636 -0.71027779 -1.1458285 -0.50869059 -0.4763143 -515.80636 0 1172900 -515.80636 -515.80636 0.017962755 -3.5975849e-05 0.0274389 0.026485341 -515.80636 0 1173000 -515.80636 -515.80636 7.7422074e-06 1.7467495e-05 5.0059504e-05 -4.4300377e-05 -515.80636 0 1173100 -515.80636 -515.80636 2.9349862e-07 1.8935315e-07 3.900582e-07 3.0108452e-07 -515.80636 0 1173200 -515.80636 -515.80636 -9.4925053e-10 -6.5296205e-09 2.4740468e-09 1.2078221e-09 -515.80636 0 Loop time of 0.979394 on 1 procs for 738 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.806317338 -515.806359816 -515.806359816 Force two-norm initial, final = 0.166376 6.81776e-12 Force max component initial, final = 0.144726 5.1577e-12 Final line search alpha, max atom move = 1 5.1577e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8565 | 0.8565 | 0.8565 | 0.0 | 87.45 Neigh | 0.0047138 | 0.0047138 | 0.0047138 | 0.0 | 0.48 Comm | 0.027749 | 0.027749 | 0.027749 | 0.0 | 2.83 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.09 Other | | 0.0894 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173200 -515.78525 -515.78525 122.07778 -168.07583 262.03539 272.27379 -515.78525 0 1173300 -515.78565 -515.78565 1.709812 8.7845593 -0.27224529 -3.3828781 -515.78565 0 1173400 -515.78565 -515.78565 0.49972474 0.66825366 0.45660574 0.37431482 -515.78565 0 1173500 -515.78565 -515.78565 0.061089445 0.025157979 0.029687902 0.12842246 -515.78565 0 1173569 -515.78565 -515.78565 0.00051704784 0.00013169952 0.0010506017 0.00036884227 -515.78565 0 Loop time of 0.519841 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.785251787 -515.78564756 -515.78564756 Force two-norm initial, final = 0.339439 1.15987e-06 Force max component initial, final = 0.215058 8.29794e-07 Final line search alpha, max atom move = 1 8.29794e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43406 | 0.43406 | 0.43406 | 0.0 | 83.50 Neigh | 0.024 | 0.024 | 0.024 | 0.0 | 4.62 Comm | 0.015674 | 0.015674 | 0.015674 | 0.0 | 3.02 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.09 Other | | 0.04556 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173569 -515.7363 -515.7363 95.545793 -446.03094 224.18219 508.48614 -515.7363 0 1173600 -515.73739 -515.73739 4.2840264 -4.3934851 3.1562908 14.089273 -515.73739 0 1173700 -515.73744 -515.73744 -0.97873808 -4.5511962 6.0120645 -4.3970826 -515.73744 0 1173800 -515.73744 -515.73744 -0.0056180908 -0.11539215 0.00036700605 0.098170874 -515.73744 0 1173900 -515.73744 -515.73744 -6.6075589e-05 -0.00081552108 0.0013429234 -0.00072562909 -515.73744 0 1174000 -515.73744 -515.73744 -3.5391915e-08 2.7073339e-07 5.2602162e-08 -4.295113e-07 -515.73744 0 1174100 -515.73744 -515.73744 -1.3089857e-09 -1.7017489e-09 -6.719089e-09 4.4938809e-09 -515.73744 0 1174200 -515.73744 -515.73744 -1.1885457e-09 -1.1366015e-09 -6.2653619e-10 -1.8024995e-09 -515.73744 0 1174218 -515.73744 -515.73744 -4.4904752e-10 -9.4188601e-10 7.5758792e-10 -1.1628445e-09 -515.73744 0 Loop time of 0.90164 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.736300504 -515.737436552 -515.737436552 Force two-norm initial, final = 0.584484 1.76941e-12 Force max component initial, final = 0.401663 9.1846e-13 Final line search alpha, max atom move = 1 9.1846e-13 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7683 | 0.7683 | 0.7683 | 0.0 | 85.21 Neigh | 0.025863 | 0.025863 | 0.025863 | 0.0 | 2.87 Comm | 0.026172 | 0.026172 | 0.026172 | 0.0 | 2.90 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.08 Other | | 0.08035 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174218 -515.66921 -515.66921 109.81578 -543.23695 195.8298 676.8545 -515.66921 0 1174300 -515.67112 -515.67112 9.9045431 19.821176 6.8630521 3.0294006 -515.67112 0 1174400 -515.67113 -515.67113 0.37934307 0.48696781 2.0860456 -1.4349842 -515.67113 0 1174500 -515.67113 -515.67113 0.95174364 0.58027432 0.30870672 1.9662499 -515.67113 0 1174600 -515.67113 -515.67113 0.059921953 0.073723655 -0.018786473 0.12482868 -515.67113 0 1174700 -515.67113 -515.67113 0.0010086282 0.0020357093 0.0018368763 -0.00084670097 -515.67113 0 1174800 -515.67113 -515.67113 -0.00015244691 -0.00020113643 -0.00015371789 -0.00010248643 -515.67113 0 1174900 -515.67113 -515.67113 3.1534071e-06 -9.8011959e-06 1.0669891e-05 8.5915256e-06 -515.67113 0 1175000 -515.67113 -515.67113 9.3971522e-09 1.1511628e-08 8.5257784e-09 8.1540506e-09 -515.67113 0 1175100 -515.67113 -515.67113 -2.0607035e-09 -8.0222715e-09 -2.3632305e-09 4.2033914e-09 -515.67113 0 1175197 -515.67113 -515.67113 2.386853e-09 1.9295201e-09 3.7976839e-09 1.4333551e-09 -515.67113 0 Loop time of 1.32249 on 1 procs for 979 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.66921333 -515.671129941 -515.671129941 Force two-norm initial, final = 0.732491 3.79917e-12 Force max component initial, final = 0.534702 3.00004e-12 Final line search alpha, max atom move = 1 3.00004e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1385 | 1.1385 | 1.1385 | 0.0 | 86.09 Neigh | 0.026659 | 0.026659 | 0.026659 | 0.0 | 2.02 Comm | 0.03813 | 0.03813 | 0.03813 | 0.0 | 2.88 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.09 Other | | 0.1178 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175197 -515.59422 -515.59422 188.34753 -454.76359 208.20093 811.60525 -515.59422 0 1175200 -515.59472 -515.59472 66.901309 -46.884511 -643.20949 890.79792 -515.59472 0 1175300 -515.5967 -515.5967 3.4326365 3.0712976 4.3954583 2.8311535 -515.5967 0 1175400 -515.59671 -515.59671 0.12674356 0.20417902 0.19303382 -0.016982177 -515.59671 0 1175500 -515.59671 -515.59671 0.0073150863 0.011286755 0.044848752 -0.034190248 -515.59671 0 1175600 -515.59671 -515.59671 -0.0030085835 -0.0032824428 -0.0068905802 0.0011472726 -515.59671 0 1175700 -515.59671 -515.59671 -5.3339293e-08 -1.2833191e-06 -8.2674182e-08 1.2059754e-06 -515.59671 0 1175800 -515.59671 -515.59671 1.0011688e-07 3.989909e-08 5.2363785e-08 2.0808778e-07 -515.59671 0 1175900 -515.59671 -515.59671 -2.9776144e-09 8.289658e-12 9.4103425e-10 -9.8821671e-09 -515.59671 0 1175914 -515.59671 -515.59671 1.8980487e-09 2.9462709e-09 5.7560434e-10 2.1722709e-09 -515.59671 0 Loop time of 1.01677 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.594224034 -515.596708424 -515.596708424 Force two-norm initial, final = 0.788951 3.14253e-12 Force max component initial, final = 0.641215 2.32858e-12 Final line search alpha, max atom move = 1 2.32858e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86424 | 0.86424 | 0.86424 | 0.0 | 85.00 Neigh | 0.03026 | 0.03026 | 0.03026 | 0.0 | 2.98 Comm | 0.029608 | 0.029608 | 0.029608 | 0.0 | 2.91 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.09 Other | | 0.09161 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175914 -515.52002 -515.52002 210.42745 -364.191 139.30594 856.16742 -515.52002 0 1176000 -515.52255 -515.52255 2.0745671 4.3407673 17.226748 -15.343814 -515.52255 0 1176100 -515.52255 -515.52255 1.0220599 1.4963885 -1.5265107 3.096302 -515.52255 0 1176200 -515.52256 -515.52256 -0.059573514 -0.072677075 0.061484327 -0.16752779 -515.52256 0 1176300 -515.52256 -515.52256 0.0020709899 -0.0013056932 -0.00084721398 0.0083658769 -515.52256 0 1176400 -515.52256 -515.52256 -3.2503736e-05 -0.00092947756 0.0019479735 -0.0011160072 -515.52256 0 1176428 -515.52256 -515.52256 7.5721133e-05 -0.00056612415 -0.0023978056 0.0031910932 -515.52256 0 Loop time of 0.714493 on 1 procs for 514 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.520015341 -515.522555078 -515.522555078 Force two-norm initial, final = 0.779817 3.32208e-06 Force max component initial, final = 0.676526 2.52126e-06 Final line search alpha, max atom move = 1 2.52126e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59449 | 0.59449 | 0.59449 | 0.0 | 83.21 Neigh | 0.035336 | 0.035336 | 0.035336 | 0.0 | 4.95 Comm | 0.021538 | 0.021538 | 0.021538 | 0.0 | 3.01 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.08 Other | | 0.06242 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176428 -515.45173 -515.45173 170.43167 -430.57407 131.26967 810.59939 -515.45173 0 1176500 -515.45384 -515.45384 -9.5234563 -28.609353 9.989412 -9.950428 -515.45384 0 1176600 -515.45387 -515.45387 -1.1625731 -2.3227524 1.6302772 -2.7952441 -515.45387 0 1176700 -515.45387 -515.45387 -0.12983352 -0.10135535 -0.21704583 -0.07109939 -515.45387 0 1176770 -515.45387 -515.45387 -0.061020619 -0.10394812 -0.021180117 -0.057933616 -515.45387 0 Loop time of 0.505742 on 1 procs for 342 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.451725293 -515.453869817 -515.453869817 Force two-norm initial, final = 0.763081 9.58215e-05 Force max component initial, final = 0.640629 8.2179e-05 Final line search alpha, max atom move = 1 8.2179e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41338 | 0.41338 | 0.41338 | 0.0 | 81.74 Neigh | 0.032587 | 0.032587 | 0.032587 | 0.0 | 6.44 Comm | 0.015454 | 0.015454 | 0.015454 | 0.0 | 3.06 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.09 Other | | 0.04382 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176770 -515.39233 -515.39233 183.35607 -309.8826 127.7692 732.1816 -515.39233 0 1176800 -515.39385 -515.39385 65.843712 24.759768 125.58813 47.183233 -515.39385 0 1176900 -515.39396 -515.39396 -0.48203739 -0.44078353 -0.52027888 -0.48504977 -515.39396 0 1177000 -515.39396 -515.39396 -0.79790756 -1.0562731 -0.63104523 -0.70640435 -515.39396 0 1177100 -515.39396 -515.39396 -0.0018012142 0.060168671 -0.11568477 0.050112454 -515.39396 0 1177200 -515.39396 -515.39396 3.4823177e-05 0.00046206052 0.00029867955 -0.00065627054 -515.39396 0 1177300 -515.39396 -515.39396 5.2034966e-07 4.1201233e-07 4.3820845e-07 7.1082821e-07 -515.39396 0 1177400 -515.39396 -515.39396 4.810635e-09 9.3093479e-09 1.0659066e-09 4.0566504e-09 -515.39396 0 1177500 -515.39396 -515.39396 -9.2414453e-09 -3.1090523e-09 -1.0433685e-08 -1.4181599e-08 -515.39396 0 1177546 -515.39396 -515.39396 -1.298298e-09 -1.2996003e-09 -5.6065249e-09 3.0112313e-09 -515.39396 0 Loop time of 1.07663 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.392333205 -515.393956966 -515.393956966 Force two-norm initial, final = 0.662005 5.58501e-12 Force max component initial, final = 0.578741 4.43208e-12 Final line search alpha, max atom move = 1 4.43208e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91777 | 0.91777 | 0.91777 | 0.0 | 85.25 Neigh | 0.029917 | 0.029917 | 0.029917 | 0.0 | 2.78 Comm | 0.031361 | 0.031361 | 0.031361 | 0.0 | 2.91 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.09 Other | | 0.09645 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177546 -515.34502 -515.34502 190.47711 -172.5213 126.8512 617.10142 -515.34502 0 1177600 -515.34602 -515.34602 -12.495671 -19.230997 1.2461421 -19.50216 -515.34602 0 1177700 -515.34607 -515.34607 0.066600088 0.74451825 0.20284515 -0.74756313 -515.34607 0 1177800 -515.34607 -515.34607 0.32464511 0.35653494 0.17217243 0.44522797 -515.34607 0 1177900 -515.34607 -515.34607 0.020992222 0.02037772 0.021060069 0.021538877 -515.34607 0 1178000 -515.34607 -515.34607 1.0948916e-05 1.599399e-05 3.9975744e-05 -2.3122986e-05 -515.34607 0 1178014 -515.34607 -515.34607 2.9724205e-05 4.9635498e-05 4.6563841e-05 -7.0267245e-06 -515.34607 0 Loop time of 0.685797 on 1 procs for 468 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.34502249 -515.346069735 -515.346069735 Force two-norm initial, final = 0.535535 1.03015e-07 Force max component initial, final = 0.487853 3.92486e-08 Final line search alpha, max atom move = 1 3.92486e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56834 | 0.56834 | 0.56834 | 0.0 | 82.87 Neigh | 0.035046 | 0.035046 | 0.035046 | 0.0 | 5.11 Comm | 0.020822 | 0.020822 | 0.020822 | 0.0 | 3.04 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.08 Other | | 0.06092 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178014 -515.31169 -515.31169 195.29699 -26.271045 131.16427 480.99775 -515.31169 0 1178100 -515.31223 -515.31223 1.2712663 3.4393367 -5.5314997 5.9059617 -515.31223 0 1178200 -515.31224 -515.31224 0.50174892 0.65707656 0.42783185 0.42033834 -515.31224 0 1178300 -515.31224 -515.31224 0.60683631 0.64980164 0.50923116 0.66147614 -515.31224 0 1178400 -515.31224 -515.31224 -0.00053192397 0.046497538 -0.046163854 -0.001929456 -515.31224 0 1178412 -515.31224 -515.31224 0.0004024793 -0.0033536077 -0.0059938479 0.010554894 -515.31224 0 Loop time of 0.580737 on 1 procs for 398 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.311692064 -515.312237099 -515.312237099 Force two-norm initial, final = 0.406446 2.37872e-05 Force max component initial, final = 0.380314 8.34549e-06 Final line search alpha, max atom move = 1 8.34549e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48309 | 0.48309 | 0.48309 | 0.0 | 83.19 Neigh | 0.026459 | 0.026459 | 0.026459 | 0.0 | 4.56 Comm | 0.017822 | 0.017822 | 0.017822 | 0.0 | 3.07 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.08 Other | | 0.05279 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178412 -515.29334 -515.29334 175.59419 89.894402 107.44539 329.44278 -515.29334 0 1178500 -515.29353 -515.29353 3.2855101 5.1555887 3.6837985 1.017143 -515.29353 0 1178600 -515.29353 -515.29353 0.087269197 0.068511067 0.16993844 0.023358083 -515.29353 0 1178700 -515.29353 -515.29353 -0.054466543 0.15172046 0.066609026 -0.38172911 -515.29353 0 1178800 -515.29353 -515.29353 -0.00023770058 -0.0001469485 -0.00017836015 -0.00038779309 -515.29353 0 1178900 -515.29353 -515.29353 1.8297925e-07 -1.6183307e-06 1.3199665e-06 8.4730201e-07 -515.29353 0 1179000 -515.29353 -515.29353 1.7147662e-08 1.2935472e-08 1.2564816e-08 2.5942699e-08 -515.29353 0 1179080 -515.29353 -515.29353 5.0549539e-09 6.7876494e-09 5.8310102e-09 2.5462022e-09 -515.29353 0 Loop time of 0.92148 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.293337079 -515.293528111 -515.293528111 Force two-norm initial, final = 0.287352 7.76147e-12 Force max component initial, final = 0.26052 5.36817e-12 Final line search alpha, max atom move = 1 5.36817e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78686 | 0.78686 | 0.78686 | 0.0 | 85.39 Neigh | 0.023209 | 0.023209 | 0.023209 | 0.0 | 2.52 Comm | 0.027081 | 0.027081 | 0.027081 | 0.0 | 2.94 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.09 Other | | 0.08339 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179080 -515.29089 -515.29089 95.658888 117.23277 0.59911683 169.14478 -515.29089 0 1179100 -515.29092 -515.29092 13.078111 14.560598 10.652467 14.021268 -515.29092 0 1179200 -515.29093 -515.29093 0.90423789 1.9819572 -0.70453266 1.4352891 -515.29093 0 1179300 -515.29093 -515.29093 -0.17046676 0.063702721 -0.16715282 -0.40795019 -515.29093 0 1179400 -515.29093 -515.29093 0.0061793016 0.0056650734 0.0090264615 0.0038463701 -515.29093 0 1179500 -515.29093 -515.29093 -3.272423e-07 -6.1238632e-07 -4.372502e-07 6.7909639e-08 -515.29093 0 1179600 -515.29093 -515.29093 -3.7822133e-08 -6.9099645e-08 -4.2571982e-09 -4.0109555e-08 -515.29093 0 1179700 -515.29093 -515.29093 -2.4736678e-08 -2.5385766e-08 -5.4406635e-08 5.5823653e-09 -515.29093 0 1179800 -515.29093 -515.29093 7.9992489e-10 4.0653321e-10 1.2043609e-09 7.8888056e-10 -515.29093 0 1179886 -515.29093 -515.29093 -1.7685642e-11 -2.2996292e-09 3.009867e-09 -7.6329472e-10 -515.29093 0 Loop time of 1.0928 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.29088841 -515.290926448 -515.290926448 Force two-norm initial, final = 0.164254 3.51353e-12 Force max component initial, final = 0.133775 2.38067e-12 Final line search alpha, max atom move = 1 2.38067e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94422 | 0.94422 | 0.94422 | 0.0 | 86.40 Neigh | 0.014263 | 0.014263 | 0.014263 | 0.0 | 1.31 Comm | 0.031802 | 0.031802 | 0.031802 | 0.0 | 2.91 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.09 Other | | 0.1013 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179886 -515.30325 -515.30325 82.638146 230.72761 -36.629487 53.816311 -515.30325 0 1179900 -515.30337 -515.30337 -1.0316227 -3.6805381 -1.8998272 2.4854971 -515.30337 0 1180000 -515.30337 -515.30337 0.6169373 0.24058469 0.4616581 1.1485691 -515.30337 0 1180100 -515.30337 -515.30337 0.047832807 -0.2687265 0.22492814 0.18729678 -515.30337 0 1180200 -515.30337 -515.30337 -0.004684363 -0.0034444369 -0.0052450752 -0.0053635769 -515.30337 0 1180300 -515.30337 -515.30337 1.066355e-05 5.8591435e-06 -4.6066219e-05 7.2197725e-05 -515.30337 0 1180400 -515.30337 -515.30337 1.0645211e-07 1.7455341e-07 6.2643085e-08 8.2159827e-08 -515.30337 0 1180482 -515.30337 -515.30337 -9.3669747e-09 -1.5089301e-08 -1.267388e-08 -3.3774362e-10 -515.30337 0 Loop time of 0.797393 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.30324592 -515.30336776 -515.30336776 Force two-norm initial, final = 0.198856 1.6962e-11 Force max component initial, final = 0.182491 1.19342e-11 Final line search alpha, max atom move = 1 1.19342e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69391 | 0.69391 | 0.69391 | 0.0 | 87.02 Neigh | 0.0061917 | 0.0061917 | 0.0061917 | 0.0 | 0.78 Comm | 0.022738 | 0.022738 | 0.022738 | 0.0 | 2.85 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.05 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.09 Other | | 0.07341 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180482 -515.32938 -515.32938 1.705276 244.13711 -48.145415 -190.87586 -515.32938 0 1180500 -515.32984 -515.32984 72.57191 68.256843 63.380895 86.077992 -515.32984 0 1180600 -515.32988 -515.32988 0.4070404 3.4551271 -5.8653663 3.6313604 -515.32988 0 1180700 -515.32988 -515.32988 -0.77535847 0.37827585 -0.18833877 -2.5160125 -515.32988 0 1180800 -515.32988 -515.32988 -0.3939232 -3.1858044 1.2888621 0.71517261 -515.32988 0 1180900 -515.32988 -515.32988 0.069597041 -0.045455322 0.20913622 0.045110219 -515.32988 0 1180911 -515.32988 -515.32988 0.033983331 -0.0011592752 0.038631576 0.064477691 -515.32988 0 Loop time of 0.605312 on 1 procs for 429 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.329375527 -515.329882224 -515.329882224 Force two-norm initial, final = 0.270603 9.37574e-05 Force max component initial, final = 0.193103 5.10015e-05 Final line search alpha, max atom move = 1 5.10015e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51029 | 0.51029 | 0.51029 | 0.0 | 84.30 Neigh | 0.021835 | 0.021835 | 0.021835 | 0.0 | 3.61 Comm | 0.017991 | 0.017991 | 0.017991 | 0.0 | 2.97 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.09 Other | | 0.05455 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 33 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180911 -515.36839 -515.36839 -135.96729 202.08512 -68.19887 -541.78811 -515.36839 0 1181000 -515.36966 -515.36966 3.796672 4.3961261 4.0937444 2.9001457 -515.36966 0 1181100 -515.36967 -515.36967 -0.87788053 1.4104174 -0.62724543 -3.4168136 -515.36967 0 1181200 -515.36968 -515.36968 2.6563166 0.70950805 5.7205226 1.5389192 -515.36968 0 1181300 -515.36968 -515.36968 -0.22876173 -0.37799805 -0.17742885 -0.1308583 -515.36968 0 1181400 -515.36968 -515.36968 -0.17192425 -0.23736373 -0.33685037 0.058441334 -515.36968 0 1181500 -515.36968 -515.36968 -0.047794885 -0.047297977 -0.12301215 0.026925467 -515.36968 0 1181600 -515.36968 -515.36968 -0.17620564 -0.25544701 -0.15020516 -0.12296475 -515.36968 0 1181700 -515.36968 -515.36968 0.014102779 -0.016794219 -0.077753957 0.13685651 -515.36968 0 1181800 -515.36968 -515.36968 0.0023573009 -0.016766453 -0.0094526436 0.033291 -515.36968 0 1181900 -515.36968 -515.36968 0.0054660704 0.0043719426 0.010776649 0.0012496196 -515.36968 0 1182000 -515.36968 -515.36968 4.7461613e-07 2.6985332e-06 8.9265598e-06 -1.0201245e-05 -515.36968 0 1182100 -515.36968 -515.36968 1.10993e-08 6.3511564e-08 -1.4136513e-07 1.1115146e-07 -515.36968 0 1182200 -515.36968 -515.36968 -9.4523945e-09 -2.2822357e-08 -2.2696252e-09 -3.2652015e-09 -515.36968 0 1182219 -515.36968 -515.36968 8.7419578e-09 3.4492573e-09 3.19279e-08 -9.1512841e-09 -515.36968 0 Loop time of 1.7991 on 1 procs for 1308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.368391117 -515.369675514 -515.369675514 Force two-norm initial, final = 0.485562 2.65057e-11 Force max component initial, final = 0.428518 2.52493e-11 Final line search alpha, max atom move = 1 2.52493e-11 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5431 | 1.5431 | 1.5431 | 0.0 | 85.77 Neigh | 0.037499 | 0.037499 | 0.037499 | 0.0 | 2.08 Comm | 0.052304 | 0.052304 | 0.052304 | 0.0 | 2.91 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.02 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.09 Other | | 0.1644 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182219 -515.41912 -515.41912 -189.26021 297.42382 -114.16079 -751.04367 -515.41912 0 1182300 -515.42114 -515.42114 -27.012715 -21.310269 -17.258422 -42.469454 -515.42114 0 1182400 -515.42118 -515.42118 -1.5518886 -2.7334218 -0.63524862 -1.2869953 -515.42118 0 1182500 -515.42118 -515.42118 -1.2734963 -1.9773014 -1.1511345 -0.69205303 -515.42118 0 1182600 -515.42118 -515.42118 -1.4366213 -0.52289176 -1.6213187 -2.1656533 -515.42118 0 1182700 -515.42118 -515.42118 0.0074193212 0.0054979051 0.0083492214 0.0084108371 -515.42118 0 1182800 -515.42118 -515.42118 1.6377511e-05 1.5004761e-05 1.2009476e-05 2.2118294e-05 -515.42118 0 1182900 -515.42118 -515.42118 1.7474276e-07 3.3137129e-07 1.9444402e-06 -1.7515832e-06 -515.42118 0 1182978 -515.42118 -515.42118 -6.2081685e-09 -6.5859733e-09 -1.2960026e-08 9.2149416e-10 -515.42118 0 Loop time of 1.05597 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.419119346 -515.421183674 -515.421183674 Force two-norm initial, final = 0.672127 1.3966e-11 Force max component initial, final = 0.593935 1.02471e-11 Final line search alpha, max atom move = 1 1.02471e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88607 | 0.88607 | 0.88607 | 0.0 | 83.91 Neigh | 0.042242 | 0.042242 | 0.042242 | 0.0 | 4.00 Comm | 0.031901 | 0.031901 | 0.031901 | 0.0 | 3.02 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.08 Other | | 0.09474 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182978 -515.47927 -515.47927 -228.51835 275.07959 -170.22565 -790.40898 -515.47927 0 1183000 -515.48143 -515.48143 -38.755597 -73.95609 93.057137 -135.36784 -515.48143 0 1183100 -515.48184 -515.48184 -6.3946616 1.5482901 -22.85138 2.1191049 -515.48184 0 1183200 -515.48188 -515.48188 2.7963898 2.5852367 3.8590672 1.9448656 -515.48188 0 1183300 -515.48188 -515.48188 0.96027945 0.91321264 -0.44999981 2.4176255 -515.48188 0 1183400 -515.48188 -515.48188 0.11675309 0.12286675 0.13968713 0.087705397 -515.48188 0 1183500 -515.48188 -515.48188 0.0011801453 0.0010645571 0.012433374 -0.0099574955 -515.48188 0 1183600 -515.48188 -515.48188 4.2493814e-07 -6.4265927e-05 1.9162818e-05 4.6377923e-05 -515.48188 0 1183664 -515.48188 -515.48188 -2.6116318e-08 1.7812459e-06 -2.244342e-07 -1.6351607e-06 -515.48188 0 Loop time of 0.981871 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.47927414 -515.481878474 -515.481878474 Force two-norm initial, final = 0.707874 3.12184e-09 Force max component initial, final = 0.624932 1.40777e-09 Final line search alpha, max atom move = 1 1.40777e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79879 | 0.79879 | 0.79879 | 0.0 | 81.35 Neigh | 0.066329 | 0.066329 | 0.066329 | 0.0 | 6.76 Comm | 0.030599 | 0.030599 | 0.030599 | 0.0 | 3.12 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.09 Other | | 0.08515 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183664 -515.54524 -515.54524 -236.55384 321.43495 -257.26175 -773.83471 -515.54524 0 1183700 -515.54765 -515.54765 -66.533777 -35.32021 -44.190443 -120.09068 -515.54765 0 1183800 -515.54794 -515.54794 5.1088645 -10.35056 9.5571557 16.119998 -515.54794 0 1183900 -515.54795 -515.54795 2.9841703 2.4111182 2.7660153 3.7753774 -515.54795 0 1184000 -515.54796 -515.54796 -0.0041639153 -0.064730944 -0.10886744 0.16110664 -515.54796 0 1184100 -515.54796 -515.54796 0.0087861291 -0.022090761 -0.056494778 0.10494393 -515.54796 0 1184200 -515.54796 -515.54796 0.0069522913 0.0021149279 0.0054325085 0.013309437 -515.54796 0 1184300 -515.54796 -515.54796 0.00025089016 0.00021450716 0.00025183349 0.00028632983 -515.54796 0 1184400 -515.54796 -515.54796 -8.5295731e-07 1.1533665e-05 8.1256724e-06 -2.221821e-05 -515.54796 0 1184500 -515.54796 -515.54796 -2.0635297e-08 -1.0473978e-08 -2.5178643e-08 -2.6253271e-08 -515.54796 0 1184600 -515.54796 -515.54796 9.8888895e-10 2.8337222e-09 -6.994573e-09 7.1275176e-09 -515.54796 0 1184700 -515.54796 -515.54796 -1.2730378e-10 5.0872004e-09 -7.6208411e-09 2.1517293e-09 -515.54796 0 1184714 -515.54796 -515.54796 -4.8685353e-10 -6.0248992e-10 1.8985435e-09 -2.7566142e-09 -515.54796 0 Loop time of 1.4989 on 1 procs for 1050 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.545244401 -515.547955076 -515.547955076 Force two-norm initial, final = 0.726934 3.37618e-12 Force max component initial, final = 0.611672 2.17912e-12 Final line search alpha, max atom move = 1 2.17912e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2447 | 1.2447 | 1.2447 | 0.0 | 83.04 Neigh | 0.07343 | 0.07343 | 0.07343 | 0.0 | 4.90 Comm | 0.045552 | 0.045552 | 0.045552 | 0.0 | 3.04 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.09 Other | | 0.1337 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184714 -515.61049 -515.61049 -179.09482 396.22147 -249.42728 -684.07865 -515.61049 0 1184800 -515.6127 -515.6127 -13.760718 8.3395047 -3.1365137 -46.485144 -515.6127 0 1184900 -515.61274 -515.61274 -0.9588102 3.453425 -4.2619448 -2.0679109 -515.61274 0 1185000 -515.61274 -515.61274 -0.47194685 -0.78175679 -0.53273185 -0.10135189 -515.61274 0 1185100 -515.61274 -515.61274 -0.0047221482 -0.0072222272 0.00042206638 -0.0073662838 -515.61274 0 1185200 -515.61274 -515.61274 -0.00054172313 -0.00032739941 -0.00071494076 -0.00058282924 -515.61274 0 1185300 -515.61274 -515.61274 -2.2199613e-07 -2.9522806e-07 -1.183642e-07 -2.5239613e-07 -515.61274 0 1185392 -515.61274 -515.61274 4.136336e-09 6.8555478e-09 1.0023331e-08 -4.4698707e-09 -515.61274 0 Loop time of 0.971269 on 1 procs for 678 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.610491755 -515.612744195 -515.612744195 Force two-norm initial, final = 0.685844 1.79026e-11 Force max component initial, final = 0.540587 7.92019e-12 Final line search alpha, max atom move = 1 7.92019e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78632 | 0.78632 | 0.78632 | 0.0 | 80.96 Neigh | 0.069826 | 0.069826 | 0.069826 | 0.0 | 7.19 Comm | 0.030442 | 0.030442 | 0.030442 | 0.0 | 3.13 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.08 Other | | 0.08376 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 110 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185392 -515.66697 -515.66697 -104.77803 412.77401 -238.06221 -489.04587 -515.66697 0 1185400 -515.66798 -515.66798 14.299309 31.749502 -49.422782 60.571208 -515.66798 0 1185500 -515.66836 -515.66836 -12.597634 -20.923094 -18.432603 1.562795 -515.66836 0 1185600 -515.66836 -515.66836 2.515895 4.6997562 -1.7087673 4.5566961 -515.66836 0 1185700 -515.66836 -515.66836 -0.17212812 -0.17172473 0.088392471 -0.43305211 -515.66836 0 1185800 -515.66836 -515.66836 -0.0039878908 -0.010736725 0.00064441621 -0.0018713632 -515.66836 0 1185900 -515.66836 -515.66836 -0.020772281 -0.021869489 -0.026010773 -0.014436582 -515.66836 0 1186000 -515.66836 -515.66836 -0.00014556732 0.00021912131 -0.0003706622 -0.00028516108 -515.66836 0 1186100 -515.66836 -515.66836 -2.1501634e-08 3.9084072e-07 4.9165494e-08 -5.0451111e-07 -515.66836 0 1186130 -515.66836 -515.66836 1.3269878e-07 -1.2192583e-07 -8.0965208e-07 1.3296743e-06 -515.66836 0 Loop time of 1.05268 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.666965091 -515.668364116 -515.668364116 Force two-norm initial, final = 0.563417 1.35004e-09 Force max component initial, final = 0.386386 1.05064e-09 Final line search alpha, max atom move = 1 1.05064e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86202 | 0.86202 | 0.86202 | 0.0 | 81.89 Neigh | 0.065496 | 0.065496 | 0.065496 | 0.0 | 6.22 Comm | 0.032399 | 0.032399 | 0.032399 | 0.0 | 3.08 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.08 Other | | 0.09173 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186130 -515.70459 -515.70459 -134.55627 160.92208 -268.49037 -296.10051 -515.70459 0 1186200 -515.70515 -515.70515 -0.64274428 2.6216018 -9.2041804 4.6543457 -515.70515 0 1186300 -515.70516 -515.70516 -0.90820282 0.11004523 -1.3846898 -1.4499639 -515.70516 0 1186400 -515.70516 -515.70516 0.46700079 -1.0415592 1.5986051 0.84395641 -515.70516 0 1186500 -515.70516 -515.70516 -0.067094483 -0.12336139 0.064617602 -0.14253966 -515.70516 0 1186600 -515.70516 -515.70516 0.0072456881 0.037012464 0.020967561 -0.036242961 -515.70516 0 1186700 -515.70516 -515.70516 0.0039381289 0.0089692808 0.012222765 -0.009377659 -515.70516 0 1186800 -515.70516 -515.70516 0.0035193204 -0.013511632 0.010434607 0.013634986 -515.70516 0 1186900 -515.70516 -515.70516 0.00023090452 0.00019250651 0.00026836872 0.00023183833 -515.70516 0 1186963 -515.70516 -515.70516 -1.3181946e-07 5.9921127e-06 -5.4476867e-06 -9.3988431e-07 -515.70516 0 Loop time of 1.10654 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70458822 -515.70516057 -515.70516057 Force two-norm initial, final = 0.356585 6.45386e-09 Force max component initial, final = 0.233911 4.73247e-09 Final line search alpha, max atom move = 1 4.73247e-09 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9583 | 0.9583 | 0.9583 | 0.0 | 86.60 Neigh | 0.015218 | 0.015218 | 0.015218 | 0.0 | 1.38 Comm | 0.031767 | 0.031767 | 0.031767 | 0.0 | 2.87 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.09 Other | | 0.1001 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186963 -515.71502 -515.71502 -43.734474 123.14727 -226.57787 -27.77282 -515.71502 0 1187000 -515.71507 -515.71507 -0.32470789 3.2776946 -11.519306 7.2674874 -515.71507 0 1187100 -515.71507 -515.71507 -0.029094044 -0.6062858 -3.1160812 3.6350849 -515.71507 0 1187200 -515.71507 -515.71507 -0.46721258 -0.91084134 -0.91196465 0.42116824 -515.71507 0 1187300 -515.71507 -515.71507 0.033455384 0.0079706085 0.039546692 0.052848851 -515.71507 0 1187400 -515.71507 -515.71507 0.0006480388 0.00098566055 0.00063831788 0.00032013796 -515.71507 0 1187500 -515.71507 -515.71507 2.8510139e-05 -4.0832362e-05 0.00011585799 1.0504788e-05 -515.71507 0 1187600 -515.71507 -515.71507 1.4214399e-07 6.7910448e-07 -5.4770805e-07 2.9503555e-07 -515.71507 0 1187660 -515.71507 -515.71507 -2.8170783e-08 -2.7562317e-08 -3.3630949e-08 -2.3319082e-08 -515.71507 0 Loop time of 0.923949 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.715020898 -515.715071604 -515.715071604 Force two-norm initial, final = 0.207203 4.41738e-11 Force max component initial, final = 0.17897 2.65664e-11 Final line search alpha, max atom move = 1 2.65664e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.808 | 0.808 | 0.808 | 0.0 | 87.45 Neigh | 0.0028615 | 0.0028615 | 0.0028615 | 0.0 | 0.31 Comm | 0.026367 | 0.026367 | 0.026367 | 0.0 | 2.85 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.10 Other | | 0.08563 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187660 -515.69241 -515.69241 106.04445 122.7917 -144.24217 339.58383 -515.69241 0 1187700 -515.69291 -515.69291 -11.885068 -15.694807 -7.1248446 -12.835553 -515.69291 0 1187800 -515.69295 -515.69295 -2.9976248 -5.4642719 -0.094692204 -3.4339104 -515.69295 0 1187900 -515.69295 -515.69295 -0.26424512 -0.2209245 0.19245094 -0.76426178 -515.69295 0 1187994 -515.69295 -515.69295 0.046820045 0.17178325 -0.19039297 0.15906986 -515.69295 0 Loop time of 0.460891 on 1 procs for 334 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.692410131 -515.692949138 -515.692949138 Force two-norm initial, final = 0.322374 0.000239647 Force max component initial, final = 0.268223 0.00015041 Final line search alpha, max atom move = 1 0.00015041 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38666 | 0.38666 | 0.38666 | 0.0 | 83.89 Neigh | 0.019408 | 0.019408 | 0.019408 | 0.0 | 4.21 Comm | 0.013838 | 0.013838 | 0.013838 | 0.0 | 3.00 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.09 Other | | 0.04046 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187994 -515.63866 -515.63866 199.31433 85.384939 -106.73121 619.28927 -515.63866 0 1188000 -515.64 -515.64 -37.068559 -68.747689 -37.834449 -4.6235403 -515.64 0 1188100 -515.64062 -515.64062 3.6665611 -9.6746554 14.533503 6.1408356 -515.64062 0 1188200 -515.64063 -515.64063 -6.2762262 -5.6167119 -6.7709104 -6.4410562 -515.64063 0 1188300 -515.64063 -515.64063 -1.8442842 -3.282665 -1.2351588 -1.0150287 -515.64063 0 1188400 -515.64063 -515.64063 -0.019966657 0.048262373 -0.033543239 -0.074619105 -515.64063 0 1188471 -515.64063 -515.64063 -0.0106603 0.075174429 0.00093380545 -0.10808913 -515.64063 0 Loop time of 0.692045 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.638659001 -515.640625902 -515.640625902 Force two-norm initial, final = 0.537535 0.000104752 Force max component initial, final = 0.489202 8.53779e-05 Final line search alpha, max atom move = 1 8.53779e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56309 | 0.56309 | 0.56309 | 0.0 | 81.37 Neigh | 0.047475 | 0.047475 | 0.047475 | 0.0 | 6.86 Comm | 0.021552 | 0.021552 | 0.021552 | 0.0 | 3.11 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.08 Other | | 0.05926 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188471 -515.56075 -515.56075 260.27641 -58.08619 -124.83449 963.74991 -515.56075 0 1188500 -515.56408 -515.56408 45.228324 33.508354 57.432697 44.74392 -515.56408 0 1188600 -515.56432 -515.56432 -2.5557945 -8.3836361 -5.8839467 6.6001994 -515.56432 0 1188700 -515.56432 -515.56432 -0.35017848 -0.16435692 -0.30367968 -0.58249885 -515.56432 0 1188800 -515.56432 -515.56432 -0.074765364 0.0031196562 -0.13276647 -0.094649273 -515.56432 0 1188900 -515.56432 -515.56432 0.075198618 0.027016291 0.1113448 0.08723476 -515.56432 0 1189000 -515.56432 -515.56432 0.00021636335 0.0003783875 -2.3027991e-05 0.00029373054 -515.56432 0 1189100 -515.56432 -515.56432 5.233405e-05 0.00018688473 -0.00017870991 0.00014882733 -515.56432 0 1189158 -515.56432 -515.56432 6.9210907e-06 1.499794e-05 -1.8035178e-06 7.5688502e-06 -515.56432 0 Loop time of 0.980738 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.560753268 -515.564316313 -515.564316313 Force two-norm initial, final = 0.817802 1.34999e-08 Force max component initial, final = 0.76145 1.18534e-08 Final line search alpha, max atom move = 1 1.18534e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82108 | 0.82108 | 0.82108 | 0.0 | 83.72 Neigh | 0.04127 | 0.04127 | 0.04127 | 0.0 | 4.21 Comm | 0.029284 | 0.029284 | 0.029284 | 0.0 | 2.99 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.09 Other | | 0.08802 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189158 -515.4681 -515.4681 261.00898 -248.15815 -107.9067 1139.0918 -515.4681 0 1189200 -515.47292 -515.47292 18.343169 35.281983 21.71792 -1.9703964 -515.47292 0 1189300 -515.47305 -515.47305 -0.71185523 1.0791108 -0.43083647 -2.78384 -515.47305 0 1189400 -515.47306 -515.47306 -0.69142383 -1.6562158 0.94371777 -1.3617735 -515.47306 0 1189500 -515.47306 -515.47306 -0.055646228 -0.028433734 -0.16784007 0.029335122 -515.47306 0 1189600 -515.47306 -515.47306 0.11703097 0.086621924 0.14201226 0.12245873 -515.47306 0 1189657 -515.47306 -515.47306 -7.6270025e-05 0.00049209764 0.0001014883 -0.00082239601 -515.47306 0 Loop time of 0.717666 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.468104702 -515.473056038 -515.473056038 Force two-norm initial, final = 0.983668 1.32575e-06 Force max component initial, final = 0.90018 6.49809e-07 Final line search alpha, max atom move = 1 6.49809e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59171 | 0.59171 | 0.59171 | 0.0 | 82.45 Neigh | 0.040181 | 0.040181 | 0.040181 | 0.0 | 5.60 Comm | 0.021962 | 0.021962 | 0.021962 | 0.0 | 3.06 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.08 Other | | 0.06313 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189657 -515.36871 -515.36871 322.48381 -287.01735 -25.272544 1279.7413 -515.36871 0 1189700 -515.37455 -515.37455 -110.80869 -18.130815 -161.36593 -152.92931 -515.37455 0 1189800 -515.37468 -515.37468 -4.225394 -3.2541045 -4.6204166 -4.801661 -515.37468 0 1189900 -515.37469 -515.37469 -0.41566443 0.10079912 -0.76730836 -0.58048404 -515.37469 0 1190000 -515.37469 -515.37469 -0.25199659 -0.052640851 -0.38498504 -0.31836388 -515.37469 0 1190100 -515.37469 -515.37469 0.0010486864 -0.002718126 0.0077610885 -0.0018969034 -515.37469 0 1190200 -515.37469 -515.37469 -0.00019592164 -0.00014268164 0.00080939096 -0.0012544742 -515.37469 0 1190300 -515.37469 -515.37469 -3.9405873e-07 -8.6053237e-07 1.0335939e-07 -4.2500319e-07 -515.37469 0 1190400 -515.37469 -515.37469 2.0823203e-07 4.4731317e-07 3.9429758e-07 -2.1691466e-07 -515.37469 0 1190463 -515.37469 -515.37469 9.4712186e-09 8.0232333e-09 5.0465177e-09 1.5343905e-08 -515.37469 0 Loop time of 1.11719 on 1 procs for 806 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.368708347 -515.374685676 -515.374685676 Force two-norm initial, final = 1.10109 1.52996e-11 Force max component initial, final = 1.01155 1.21268e-11 Final line search alpha, max atom move = 1 1.21268e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94228 | 0.94228 | 0.94228 | 0.0 | 84.34 Neigh | 0.039395 | 0.039395 | 0.039395 | 0.0 | 3.53 Comm | 0.033288 | 0.033288 | 0.033288 | 0.0 | 2.98 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.08 Other | | 0.1011 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190463 -515.27096 -515.27096 397.68421 -228.43085 35.105915 1386.3776 -515.27096 0 1190500 -515.27725 -515.27725 -5.8292407 -16.738743 -3.9040054 3.1550264 -515.27725 0 1190600 -515.27756 -515.27756 -2.307525 -2.1517245 -11.007489 6.2366384 -515.27756 0 1190700 -515.27756 -515.27756 0.5431661 0.12686387 0.76227841 0.74035603 -515.27756 0 1190800 -515.27756 -515.27756 -0.0022347923 0.10036996 0.72428666 -0.831361 -515.27756 0 1190900 -515.27756 -515.27756 0.016136136 0.020027417 0.030018083 -0.0016370916 -515.27756 0 1191000 -515.27756 -515.27756 -0.001572233 -0.00065618811 -0.0042830685 0.00022255769 -515.27756 0 1191037 -515.27756 -515.27756 0.00035281539 0.00028199601 0.00043555689 0.00034089328 -515.27756 0 Loop time of 0.801607 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.270960266 -515.277562776 -515.277562776 Force two-norm initial, final = 1.1753 5.0422e-07 Force max component initial, final = 1.09614 3.44471e-07 Final line search alpha, max atom move = 1 3.44471e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66436 | 0.66436 | 0.66436 | 0.0 | 82.88 Neigh | 0.041204 | 0.041204 | 0.041204 | 0.0 | 5.14 Comm | 0.024565 | 0.024565 | 0.024565 | 0.0 | 3.06 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.09 Other | | 0.07066 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191037 -515.32093 -515.32093 -238.09469 -37.088852 -30.254098 -646.94111 -515.32093 0 1191100 -515.32209 -515.32209 -33.682152 -58.840296 -16.552339 -25.653821 -515.32209 0 1191200 -515.32214 -515.32214 -0.28090104 -0.16276457 -0.50134395 -0.17859461 -515.32214 0 1191300 -515.32214 -515.32214 0.034605855 -0.0077864056 -0.0053683383 0.11697231 -515.32214 0 1191364 -515.32214 -515.32214 0.0076309582 -0.017239495 0.018084758 0.022047611 -515.32214 0 Loop time of 0.517558 on 1 procs for 327 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.320926201 -515.322137631 -515.322137631 Force two-norm initial, final = 0.533748 2.64505e-05 Force max component initial, final = 0.51168 1.74382e-05 Final line search alpha, max atom move = 1 1.74382e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39018 | 0.39018 | 0.39018 | 0.0 | 75.39 Neigh | 0.067309 | 0.067309 | 0.067309 | 0.0 | 13.01 Comm | 0.017467 | 0.017467 | 0.017467 | 0.0 | 3.37 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.09 Other | | 0.04208 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191364 -515.22613 -515.22613 365.31612 -301.37307 79.088419 1318.233 -515.22613 0 1191400 -515.23151 -515.23151 -108.72446 -175.62582 -136.27621 -14.271352 -515.23151 0 1191500 -515.23187 -515.23187 -3.3056973 -4.3769171 -2.6614444 -2.8787304 -515.23187 0 1191600 -515.23187 -515.23187 -0.39545289 0.37860992 -0.11286856 -1.4521 -515.23187 0 1191636 -515.23187 -515.23187 -0.095354528 -0.074882713 -0.038602748 -0.17257812 -515.23187 0 Loop time of 0.393407 on 1 procs for 272 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.226127234 -515.231869945 -515.231869945 Force two-norm initial, final = 1.12818 0.000192059 Force max component initial, final = 1.04242 0.000136456 Final line search alpha, max atom move = 1 0.000136456 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31123 | 0.31123 | 0.31123 | 0.0 | 79.11 Neigh | 0.036889 | 0.036889 | 0.036889 | 0.0 | 9.38 Comm | 0.012601 | 0.012601 | 0.012601 | 0.0 | 3.20 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.08 Other | | 0.0323 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191636 -515.14633 -515.14633 383.16261 -240.63949 121.65706 1268.4703 -515.14633 0 1191700 -515.15134 -515.15134 -11.532741 15.255321 -15.046689 -34.806856 -515.15134 0 1191800 -515.15142 -515.15142 0.90649448 -1.1045289 5.2750306 -1.4510183 -515.15142 0 1191900 -515.15142 -515.15142 0.058842996 0.23733626 0.089945275 -0.15075254 -515.15142 0 1192000 -515.15142 -515.15142 0.0034991879 -0.013287408 0.017869886 0.0059150854 -515.15142 0 1192100 -515.15142 -515.15142 0.0055439248 0.0052790283 0.0069547005 0.0043980457 -515.15142 0 1192118 -515.15142 -515.15142 0.00022806181 0.00038089541 0.0001920448 0.00011124522 -515.15142 0 Loop time of 0.672321 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.146327842 -515.15141769 -515.15141769 Force two-norm initial, final = 1.07709 4.01175e-07 Force max component initial, final = 1.00339 3.01439e-07 Final line search alpha, max atom move = 1 3.01439e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55843 | 0.55843 | 0.55843 | 0.0 | 83.06 Neigh | 0.033896 | 0.033896 | 0.033896 | 0.0 | 5.04 Comm | 0.020474 | 0.020474 | 0.020474 | 0.0 | 3.05 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.08 Other | | 0.05881 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192118 -515.07907 -515.07907 330.99747 -294.45644 141.86895 1145.5799 -515.07907 0 1192200 -515.08302 -515.08302 9.059733 3.1007071 12.969117 11.109375 -515.08302 0 1192300 -515.08305 -515.08305 -7.8446538 -5.6097796 -8.5791682 -9.3450135 -515.08305 0 1192400 -515.08305 -515.08305 0.14662759 0.26650957 0.18051787 -0.0071446871 -515.08305 0 1192500 -515.08305 -515.08305 0.00011117436 -0.0031093964 -0.0020997714 0.0055426909 -515.08305 0 1192600 -515.08305 -515.08305 1.730562e-08 3.00882e-08 -4.7135351e-10 2.2300014e-08 -515.08305 0 1192680 -515.08305 -515.08305 7.9355058e-09 1.3239372e-08 1.7015276e-08 -6.4481309e-09 -515.08305 0 Loop time of 0.790277 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.079074264 -515.083053981 -515.083053981 Force two-norm initial, final = 0.984621 2.3955e-11 Force max component initial, final = 0.906487 1.3467e-11 Final line search alpha, max atom move = 1 1.3467e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65013 | 0.65013 | 0.65013 | 0.0 | 82.27 Neigh | 0.045569 | 0.045569 | 0.045569 | 0.0 | 5.77 Comm | 0.024313 | 0.024313 | 0.024313 | 0.0 | 3.08 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.09 Other | | 0.06945 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192680 -515.02534 -515.02534 292.47214 -201.63154 83.057443 995.99053 -515.02534 0 1192700 -515.02784 -515.02784 103.90047 -51.30719 191.03678 171.97183 -515.02784 0 1192800 -515.02816 -515.02816 -0.41223636 3.4126242 3.4593887 -8.1087221 -515.02816 0 1192900 -515.02816 -515.02816 -0.75896379 0.57226888 1.5337999 -4.3829602 -515.02816 0 1193000 -515.02816 -515.02816 -1.0437973 -3.2725868 -0.96027466 1.1014694 -515.02816 0 1193100 -515.02816 -515.02816 0.014918414 0.0020448078 0.012856495 0.02985394 -515.02816 0 1193120 -515.02816 -515.02816 -0.0026935011 -0.0099528039 -0.0048284211 0.0067007216 -515.02816 0 Loop time of 0.631612 on 1 procs for 440 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.025339029 -515.028160637 -515.028160637 Force two-norm initial, final = 0.840535 1.27462e-05 Force max component initial, final = 0.788356 7.88086e-06 Final line search alpha, max atom move = 1 7.88086e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51738 | 0.51738 | 0.51738 | 0.0 | 81.91 Neigh | 0.038718 | 0.038718 | 0.038718 | 0.0 | 6.13 Comm | 0.019588 | 0.019588 | 0.019588 | 0.0 | 3.10 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.09 Other | | 0.05527 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193120 -514.98541 -514.98541 222.89358 -148.56433 35.31467 781.9304 -514.98541 0 1193200 -514.98707 -514.98707 10.413739 11.279083 11.088858 8.8732761 -514.98707 0 1193300 -514.98709 -514.98709 -1.3557813 -3.3965358 1.7041404 -2.3749486 -514.98709 0 1193400 -514.9871 -514.9871 2.8003919 -0.33061467 4.2437595 4.4880308 -514.9871 0 1193500 -514.9871 -514.9871 -0.49241597 -0.49990603 -0.48072375 -0.49661813 -514.9871 0 1193600 -514.9871 -514.9871 0.059378197 0.059053514 0.059258535 0.059822542 -514.9871 0 1193700 -514.9871 -514.9871 -0.00028594041 -0.0010614191 0.0019872916 -0.0017836938 -514.9871 0 1193800 -514.9871 -514.9871 -5.7254848e-05 0.00010204366 1.9299687e-08 -0.00027382751 -514.9871 0 1193900 -514.9871 -514.9871 5.0278652e-08 1.8396822e-08 7.9485353e-08 5.2953781e-08 -514.9871 0 1193981 -514.9871 -514.9871 4.9442474e-08 2.6352008e-08 8.2892123e-08 3.9083292e-08 -514.9871 0 Loop time of 1.19215 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.985414448 -514.987096485 -514.987096485 Force two-norm initial, final = 0.655563 7.7026e-11 Force max component initial, final = 0.619086 6.5641e-11 Final line search alpha, max atom move = 1 6.5641e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0009 | 1.0009 | 1.0009 | 0.0 | 83.96 Neigh | 0.046342 | 0.046342 | 0.046342 | 0.0 | 3.89 Comm | 0.036105 | 0.036105 | 0.036105 | 0.0 | 3.03 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.09 Other | | 0.1076 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193981 -514.95929 -514.95929 171.36157 -71.953903 44.989313 541.04931 -514.95929 0 1194000 -514.95998 -514.95998 -48.470637 -244.93148 82.556036 16.963534 -514.95998 0 1194100 -514.96007 -514.96007 9.7239645 -1.3464948 16.177389 14.340999 -514.96007 0 1194200 -514.96008 -514.96008 -0.94721715 -2.0633261 -0.70544428 -0.07288108 -514.96008 0 1194300 -514.96008 -514.96008 0.56308366 0.36393151 1.0736425 0.25167695 -514.96008 0 1194400 -514.96008 -514.96008 -0.01401682 -0.057825091 -0.058067993 0.073842622 -514.96008 0 1194500 -514.96008 -514.96008 0.010308915 0.027615986 0.05986273 -0.056551971 -514.96008 0 1194600 -514.96008 -514.96008 -0.072667446 -0.0612365 -0.091260131 -0.065505708 -514.96008 0 1194609 -514.96008 -514.96008 -0.020190663 0.0035999194 -0.023095005 -0.041076905 -514.96008 0 Loop time of 0.854083 on 1 procs for 628 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.959289176 -514.960075421 -514.960075421 Force two-norm initial, final = 0.450993 6.13947e-05 Force max component initial, final = 0.428456 3.25282e-05 Final line search alpha, max atom move = 1 3.25282e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71861 | 0.71861 | 0.71861 | 0.0 | 84.14 Neigh | 0.033063 | 0.033063 | 0.033063 | 0.0 | 3.87 Comm | 0.025545 | 0.025545 | 0.025545 | 0.0 | 2.99 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.08 Other | | 0.07597 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194609 -514.9461 -514.9461 88.514095 -28.271831 24.486239 269.32788 -514.9461 0 1194700 -514.94632 -514.94632 3.7491416 7.8539506 0.65149793 2.7419762 -514.94632 0 1194800 -514.94632 -514.94632 -0.49050041 -0.096138822 -1.8392816 0.46391915 -514.94632 0 1194900 -514.94632 -514.94632 -0.53639824 0.19454195 -0.78579647 -1.0179402 -514.94632 0 1195000 -514.94632 -514.94632 0.0073295485 -0.075298246 0.093101903 0.0041849885 -514.94632 0 1195100 -514.94632 -514.94632 8.4435807e-05 5.1663518e-05 0.00012050547 8.1138436e-05 -514.94632 0 1195133 -514.94632 -514.94632 -5.2620225e-07 -2.2223461e-06 -2.8499057e-06 3.493645e-06 -514.94632 0 Loop time of 0.702716 on 1 procs for 524 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.946102781 -514.94631813 -514.94631813 Force two-norm initial, final = 0.225255 9.86357e-09 Force max component initial, final = 0.213308 2.76696e-09 Final line search alpha, max atom move = 1 2.76696e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59718 | 0.59718 | 0.59718 | 0.0 | 84.98 Neigh | 0.020141 | 0.020141 | 0.020141 | 0.0 | 2.87 Comm | 0.021016 | 0.021016 | 0.021016 | 0.0 | 2.99 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.09 Other | | 0.06361 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195133 -514.94517 -514.94517 12.818606 32.772931 -10.772209 16.455094 -514.94517 0 1195200 -514.94518 -514.94518 -1.0174693 -1.2691125 -0.93100975 -0.85228565 -514.94518 0 1195300 -514.94518 -514.94518 -0.25875277 -0.38346116 -0.36655493 -0.026242233 -514.94518 0 1195400 -514.94518 -514.94518 -0.55872488 -0.38780464 -0.34291216 -0.94545785 -514.94518 0 1195500 -514.94518 -514.94518 0.48571871 0.36080873 0.66009823 0.43624917 -514.94518 0 1195600 -514.94518 -514.94518 -0.020441017 0.018220449 -0.10385256 0.024309058 -514.94518 0 1195700 -514.94518 -514.94518 -0.016554527 -0.036525358 -0.054657545 0.041519321 -514.94518 0 1195723 -514.94518 -514.94518 -0.030206685 -0.045205069 -0.056125504 0.010710518 -514.94518 0 Loop time of 0.788629 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.945168179 -514.945182001 -514.945182001 Force two-norm initial, final = 0.0347872 5.81091e-05 Force max component initial, final = 0.0259579 4.4455e-05 Final line search alpha, max atom move = 1 4.4455e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68676 | 0.68676 | 0.68676 | 0.0 | 87.08 Neigh | 0.0044231 | 0.0044231 | 0.0044231 | 0.0 | 0.56 Comm | 0.022649 | 0.022649 | 0.022649 | 0.0 | 2.87 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.09 Other | | 0.07392 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195723 -514.95652 -514.95652 -48.855574 111.53926 -53.490052 -204.61593 -514.95652 0 1195800 -514.95664 -514.95664 -0.65804947 -2.9694102 -0.11351324 1.108775 -514.95664 0 1195900 -514.95665 -514.95665 2.1712514 2.7289076 2.3325048 1.4523419 -514.95665 0 1196000 -514.95665 -514.95665 -1.4721365 -1.4803479 -0.87548678 -2.0605748 -514.95665 0 1196100 -514.95665 -514.95665 0.16228989 0.49986909 0.0075844186 -0.020583824 -514.95665 0 1196200 -514.95665 -514.95665 -0.00032223005 0.00080002903 0.0031719816 -0.0049387008 -514.95665 0 1196300 -514.95665 -514.95665 -5.3625899e-06 4.7959239e-05 -3.5110215e-05 -2.8936794e-05 -514.95665 0 1196400 -514.95665 -514.95665 -2.2998776e-07 -3.2563224e-07 -7.7780503e-08 -2.8655054e-07 -514.95665 0 1196500 -514.95665 -514.95665 2.1345041e-09 7.7340941e-10 9.0059077e-09 -3.3758049e-09 -514.95665 0 1196537 -514.95665 -514.95665 -3.7285136e-09 2.4561933e-09 -4.9481662e-09 -8.6935679e-09 -514.95665 0 Loop time of 1.07805 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.956517046 -514.956645676 -514.956645676 Force two-norm initial, final = 0.19607 1.25519e-11 Force max component initial, final = 0.162068 6.88595e-12 Final line search alpha, max atom move = 1 6.88595e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92668 | 0.92668 | 0.92668 | 0.0 | 85.96 Neigh | 0.019189 | 0.019189 | 0.019189 | 0.0 | 1.78 Comm | 0.031408 | 0.031408 | 0.031408 | 0.0 | 2.91 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.09 Other | | 0.09959 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196537 -514.97986 -514.97986 -82.67061 189.93457 -52.25667 -385.68973 -514.97986 0 1196600 -514.98033 -514.98033 9.4385444 17.396537 11.167262 -0.2481653 -514.98033 0 1196700 -514.98035 -514.98035 2.6028762 4.553705 1.7680121 1.4869114 -514.98035 0 1196800 -514.98035 -514.98035 0.26320157 -0.35843868 0.45967667 0.68836671 -514.98035 0 1196900 -514.98035 -514.98035 0.012846892 0.010943844 0.018292413 0.0093044191 -514.98035 0 1197000 -514.98035 -514.98035 8.5063731e-08 5.9481846e-08 6.0381462e-08 1.3532788e-07 -514.98035 0 1197100 -514.98035 -514.98035 2.6541772e-08 1.1157427e-08 7.8376288e-08 -9.9083994e-09 -514.98035 0 1197151 -514.98035 -514.98035 -3.3120761e-11 -4.3191259e-10 9.5583874e-10 -6.2328843e-10 -514.98035 0 Loop time of 0.838501 on 1 procs for 614 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.97985768 -514.98034693 -514.98034693 Force two-norm initial, final = 0.357542 1.61518e-12 Force max component initial, final = 0.305477 7.57024e-13 Final line search alpha, max atom move = 1 7.57024e-13 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69883 | 0.69883 | 0.69883 | 0.0 | 83.34 Neigh | 0.037999 | 0.037999 | 0.037999 | 0.0 | 4.53 Comm | 0.025646 | 0.025646 | 0.025646 | 0.0 | 3.06 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.08 Other | | 0.07518 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197151 -515.0146 -515.0146 -91.483016 291.04739 -31.30491 -534.19153 -515.0146 0 1197200 -515.01559 -515.01559 -78.302136 -84.01377 -102.55343 -48.339207 -515.01559 0 1197300 -515.01562 -515.01562 -0.071362747 0.38164029 -0.25618905 -0.33953948 -515.01562 0 1197400 -515.01562 -515.01562 -0.16133935 -0.25224873 -0.10201581 -0.1297535 -515.01562 0 1197491 -515.01562 -515.01562 -0.027257403 -0.050612203 -0.01728545 -0.013874556 -515.01562 0 Loop time of 0.505276 on 1 procs for 340 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.014598795 -515.015621991 -515.015621991 Force two-norm initial, final = 0.504363 4.42151e-05 Force max component initial, final = 0.423065 4.00755e-05 Final line search alpha, max atom move = 1 4.00755e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40167 | 0.40167 | 0.40167 | 0.0 | 79.50 Neigh | 0.042804 | 0.042804 | 0.042804 | 0.0 | 8.47 Comm | 0.01638 | 0.01638 | 0.01638 | 0.0 | 3.24 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.08 Other | | 0.04393 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197491 -515.06046 -515.06046 -171.58625 250.43908 -26.974987 -738.22285 -515.06046 0 1197500 -515.06204 -515.06204 -171.53454 -592.36122 -37.091037 114.84864 -515.06204 0 1197600 -515.06237 -515.06237 -3.6885332 -3.180048 1.4517116 -9.3372634 -515.06237 0 1197700 -515.06238 -515.06238 0.53615928 0.12578576 0.86428016 0.61841192 -515.06238 0 1197800 -515.06238 -515.06238 0.20024957 -0.0074347706 0.42257319 0.1856103 -515.06238 0 1197900 -515.06238 -515.06238 0.11431615 0.1474715 0.015298478 0.18017847 -515.06238 0 1197931 -515.06238 -515.06238 0.028298762 0.031769751 0.030719651 0.022406886 -515.06238 0 Loop time of 0.619421 on 1 procs for 440 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.060455801 -515.062378637 -515.062378637 Force two-norm initial, final = 0.64836 4.26617e-05 Force max component initial, final = 0.584602 2.51524e-05 Final line search alpha, max atom move = 1 2.51524e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50199 | 0.50199 | 0.50199 | 0.0 | 81.04 Neigh | 0.043965 | 0.043965 | 0.043965 | 0.0 | 7.10 Comm | 0.019449 | 0.019449 | 0.019449 | 0.0 | 3.14 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.08 Other | | 0.0534 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197931 -515.11909 -515.11909 -303.89609 195.3195 -125.14364 -981.86413 -515.11909 0 1198000 -515.12229 -515.12229 -31.637887 -11.34633 -16.647658 -66.919675 -515.12229 0 1198100 -515.12235 -515.12235 -0.32031618 -1.8535058 3.7447923 -2.852235 -515.12235 0 1198200 -515.12235 -515.12235 0.0031992188 -0.024133774 0.05458338 -0.020851949 -515.12235 0 1198300 -515.12235 -515.12235 -0.0072863758 -0.0078807325 -0.010083032 -0.0038953633 -515.12235 0 1198334 -515.12235 -515.12235 0.0045536237 0.0053933029 0.0051220304 0.0031455377 -515.12235 0 Loop time of 0.596908 on 1 procs for 403 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.119093709 -515.122350945 -515.122350945 Force two-norm initial, final = 0.835945 6.41387e-06 Force max component initial, final = 0.777426 4.26879e-06 Final line search alpha, max atom move = 1 4.26879e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48344 | 0.48344 | 0.48344 | 0.0 | 80.99 Neigh | 0.043024 | 0.043024 | 0.043024 | 0.0 | 7.21 Comm | 0.018662 | 0.018662 | 0.018662 | 0.0 | 3.13 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.08 Other | | 0.0512 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198334 -515.19124 -515.19124 -387.35359 170.60892 -143.96668 -1188.703 -515.19124 0 1198400 -515.19586 -515.19586 -10.329481 -38.161036 -4.0875787 11.26017 -515.19586 0 1198500 -515.19596 -515.19596 0.40446816 1.2423443 0.6034076 -0.63234747 -515.19596 0 1198600 -515.19596 -515.19596 -0.1091458 -0.19647692 -0.28502028 0.1540598 -515.19596 0 1198700 -515.19596 -515.19596 -0.035727171 -0.083495427 -0.17329284 0.14960676 -515.19596 0 1198800 -515.19596 -515.19596 -0.00052898076 -0.0031785795 0.0045964281 -0.0030047909 -515.19596 0 1198900 -515.19596 -515.19596 -2.0913665e-05 0.00017442456 -0.00019293089 -4.4234661e-05 -515.19596 0 1199000 -515.19596 -515.19596 -1.0933721e-06 -2.9292088e-06 -7.9254048e-07 4.4163313e-07 -515.19596 0 1199042 -515.19596 -515.19596 -6.2805677e-07 -4.4158244e-07 -6.049995e-07 -8.3758839e-07 -515.19596 0 Loop time of 1.0079 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.191239589 -515.195958186 -515.195958186 Force two-norm initial, final = 0.999478 8.9195e-10 Force max component initial, final = 0.94095 6.63053e-10 Final line search alpha, max atom move = 1 6.63053e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83619 | 0.83619 | 0.83619 | 0.0 | 82.96 Neigh | 0.053004 | 0.053004 | 0.053004 | 0.0 | 5.26 Comm | 0.030362 | 0.030362 | 0.030362 | 0.0 | 3.01 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.08 Other | | 0.08737 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199042 -515.27804 -515.27804 -454.97445 118.80722 -119.05097 -1364.6796 -515.27804 0 1199100 -515.2838 -515.2838 103.54922 30.876412 124.08106 155.69018 -515.2838 0 1199200 -515.28399 -515.28399 -2.2786957 -21.933165 10.254149 4.8429289 -515.28399 0 1199300 -515.284 -515.284 2.9760248 -0.13698418 4.2212656 4.843793 -515.284 0 1199400 -515.284 -515.284 0.63697587 0.95940065 0.47265137 0.47887561 -515.284 0 1199500 -515.284 -515.284 -0.55572189 -1.1388763 0.11850778 -0.64679719 -515.284 0 1199600 -515.284 -515.284 -0.57582633 -0.56556459 -0.43586587 -0.72604852 -515.284 0 1199700 -515.284 -515.284 -0.49148789 -0.59155393 -0.74950404 -0.13340571 -515.284 0 1199800 -515.284 -515.284 -0.018850124 -0.014715631 -0.018027171 -0.023807571 -515.284 0 1199900 -515.284 -515.284 -1.1342048e-05 9.1284679e-05 -0.00023798701 0.00011267619 -515.284 0 1199919 -515.284 -515.284 -3.0548891e-06 -0.00045118589 0.00081610078 -0.00037407956 -515.284 0 Loop time of 1.29951 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.278036454 -515.284001302 -515.284001302 Force two-norm initial, final = 1.13388 8.01154e-07 Force max component initial, final = 1.07986 6.4553e-07 Final line search alpha, max atom move = 1 6.4553e-07 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0507 | 1.0507 | 1.0507 | 0.0 | 80.85 Neigh | 0.095947 | 0.095947 | 0.095947 | 0.0 | 7.38 Comm | 0.040197 | 0.040197 | 0.040197 | 0.0 | 3.09 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.08 Other | | 0.1114 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 144 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199919 -515.37708 -515.37708 -450.47039 146.06474 -94.112178 -1403.3637 -515.37708 0 1200000 -515.38342 -515.38342 10.570466 18.285777 3.7619269 9.6636929 -515.38342 0 1200100 -515.38347 -515.38347 0.50446114 0.11478362 1.130195 0.26840486 -515.38347 0 1200200 -515.38347 -515.38347 -0.16837654 -0.04948539 -0.64373885 0.18809461 -515.38347 0 1200300 -515.38347 -515.38347 -0.0016972433 0.00080926414 -0.0031309826 -0.0027700113 -515.38347 0 1200400 -515.38347 -515.38347 0.0025394841 0.0085637642 0.00084897713 -0.0017942889 -515.38347 0 1200500 -515.38347 -515.38347 6.7004012e-06 -1.0583587e-05 1.6864013e-05 1.3820778e-05 -515.38347 0 1200600 -515.38347 -515.38347 -8.1678368e-07 -2.9791069e-06 -2.4404517e-06 2.9692075e-06 -515.38347 0 1200700 -515.38347 -515.38347 -1.3111909e-08 4.4590004e-08 -8.8167332e-08 4.2415992e-09 -515.38347 0 1200776 -515.38347 -515.38347 -4.1685694e-09 4.3756566e-09 -4.4545584e-09 -1.2426806e-08 -515.38347 0 Loop time of 1.23419 on 1 procs for 857 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.377081874 -515.383473317 -515.383473317 Force two-norm initial, final = 1.16725 1.16293e-11 Force max component initial, final = 1.11002 9.83008e-12 Final line search alpha, max atom move = 1 9.83008e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0348 | 1.0348 | 1.0348 | 0.0 | 83.85 Neigh | 0.051683 | 0.051683 | 0.051683 | 0.0 | 4.19 Comm | 0.03669 | 0.03669 | 0.03669 | 0.0 | 2.97 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.08 Other | | 0.1097 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200776 -515.48282 -515.48282 -403.94475 160.906 -55.14678 -1317.5935 -515.48282 0 1200800 -515.48822 -515.48822 10.15352 21.536047 28.309231 -19.384716 -515.48822 0 1200900 -515.48871 -515.48871 1.4564913 -3.2301237 -9.5138249 17.113422 -515.48871 0 1201000 -515.48872 -515.48872 4.5890242 1.0002491 1.110142 11.656681 -515.48872 0 1201100 -515.48872 -515.48872 -0.020949998 0.027732436 0.22705609 -0.31763852 -515.48872 0 1201200 -515.48872 -515.48872 -0.0081147321 -0.0022438185 -0.014903326 -0.007197052 -515.48872 0 1201300 -515.48872 -515.48872 8.7239309e-08 -2.6282273e-07 5.2432826e-07 2.1240419e-10 -515.48872 0 1201400 -515.48872 -515.48872 -3.6339011e-09 -1.9855689e-09 -2.6957601e-09 -6.2203743e-09 -515.48872 0 1201448 -515.48872 -515.48872 -2.0095929e-09 -4.4256459e-09 -1.9297381e-10 -1.4101591e-09 -515.48872 0 Loop time of 0.99646 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.482820996 -515.488720329 -515.488720329 Force two-norm initial, final = 1.10043 5.69838e-12 Force max component initial, final = 1.04176 3.4975e-12 Final line search alpha, max atom move = 1 3.4975e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80472 | 0.80472 | 0.80472 | 0.0 | 80.76 Neigh | 0.073977 | 0.073977 | 0.073977 | 0.0 | 7.42 Comm | 0.031504 | 0.031504 | 0.031504 | 0.0 | 3.16 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.08 Other | | 0.08524 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201448 -515.58605 -515.58605 -279.59644 271.85621 18.393248 -1129.0388 -515.58605 0 1201500 -515.59043 -515.59043 -16.248352 -108.26478 110.21734 -50.69762 -515.59043 0 1201600 -515.59057 -515.59057 3.8913361 -8.0197966 14.464574 5.2292311 -515.59057 0 1201700 -515.59058 -515.59058 7.3497861 12.552602 6.1191201 3.3776366 -515.59058 0 1201800 -515.59058 -515.59058 0.084900486 0.17183593 -0.12138111 0.20424664 -515.59058 0 1201900 -515.59058 -515.59058 3.2523522e-05 -7.6098939e-05 -0.00012825645 0.00030192595 -515.59058 0 1201921 -515.59058 -515.59058 -2.6259243e-05 -2.8572181e-05 8.5690494e-06 -5.8774597e-05 -515.59058 0 Loop time of 0.70743 on 1 procs for 473 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.586046269 -515.590578467 -515.590578467 Force two-norm initial, final = 0.963787 8.52153e-08 Force max component initial, final = 0.892377 4.64621e-08 Final line search alpha, max atom move = 1 4.64621e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58312 | 0.58312 | 0.58312 | 0.0 | 82.43 Neigh | 0.040506 | 0.040506 | 0.040506 | 0.0 | 5.73 Comm | 0.021503 | 0.021503 | 0.021503 | 0.0 | 3.04 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.07 Other | | 0.06167 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201921 -515.67487 -515.67487 -279.01675 127.21228 0.91975771 -965.18228 -515.67487 0 1202000 -515.678 -515.678 -8.3911155 14.013286 -12.835457 -26.351175 -515.678 0 1202100 -515.67804 -515.67804 -1.2320602 0.006529241 -2.2246864 -1.4780236 -515.67804 0 1202200 -515.67804 -515.67804 -0.29382501 -0.40968006 0.19841248 -0.67020745 -515.67804 0 1202300 -515.67804 -515.67804 -0.049825282 0.8474816 1.3576555 -2.354613 -515.67804 0 1202400 -515.67804 -515.67804 0.010841878 0.0044578437 0.016748807 0.011318984 -515.67804 0 1202418 -515.67804 -515.67804 0.046161677 0.020071696 0.072314616 0.04609872 -515.67804 0 Loop time of 0.750765 on 1 procs for 497 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.674865732 -515.678037072 -515.678037072 Force two-norm initial, final = 0.807111 6.97428e-05 Force max component initial, final = 0.762688 5.71311e-05 Final line search alpha, max atom move = 1 5.71311e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60707 | 0.60707 | 0.60707 | 0.0 | 80.86 Neigh | 0.055861 | 0.055861 | 0.055861 | 0.0 | 7.44 Comm | 0.023079 | 0.023079 | 0.023079 | 0.0 | 3.07 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.08 Other | | 0.06401 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202418 -515.73867 -515.73867 -220.12571 33.96321 -1.6371431 -692.7032 -515.73867 0 1202500 -515.74022 -515.74022 -26.59259 -16.132583 -21.028722 -42.616464 -515.74022 0 1202600 -515.74023 -515.74023 2.0978674 -0.88231142 4.7540891 2.4218246 -515.74023 0 1202700 -515.74023 -515.74023 -0.27826807 0.24883792 -0.63420462 -0.44943751 -515.74023 0 1202800 -515.74023 -515.74023 -0.011781608 -0.045305014 0.035422882 -0.025462691 -515.74023 0 1202900 -515.74023 -515.74023 -9.4974146e-05 -0.00043410175 -0.0016286877 0.001777867 -515.74023 0 1203000 -515.74023 -515.74023 -2.9653103e-06 1.8767784e-06 2.1186377e-05 -3.1959086e-05 -515.74023 0 1203095 -515.74023 -515.74023 -2.941256e-08 -3.966131e-08 -3.7955892e-08 -1.0620479e-08 -515.74023 0 Loop time of 0.953778 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.738668679 -515.740229008 -515.740229008 Force two-norm initial, final = 0.573527 5.95351e-11 Force max component initial, final = 0.547253 3.13258e-11 Final line search alpha, max atom move = 1 3.13258e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80824 | 0.80824 | 0.80824 | 0.0 | 84.74 Neigh | 0.031734 | 0.031734 | 0.031734 | 0.0 | 3.33 Comm | 0.028079 | 0.028079 | 0.028079 | 0.0 | 2.94 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.08 Other | | 0.08477 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203095 -515.77015 -515.77015 -56.585992 23.172465 77.340143 -270.27058 -515.77015 0 1203100 -515.77034 -515.77034 -38.697635 18.624947 -6.9815963 -127.73625 -515.77034 0 1203200 -515.77043 -515.77043 0.02003368 1.1360776 -2.5731608 1.4971842 -515.77043 0 1203300 -515.77043 -515.77043 1.4198475 0.090397489 1.5477069 2.6214379 -515.77043 0 1203400 -515.77043 -515.77043 0.10762236 0.077721537 0.13981936 0.10532619 -515.77043 0 1203500 -515.77043 -515.77043 0.045946127 0.014986293 0.058448353 0.064403736 -515.77043 0 1203600 -515.77043 -515.77043 2.1746797e-06 -8.9032478e-05 -7.036605e-05 0.00016592257 -515.77043 0 1203700 -515.77043 -515.77043 -5.6594195e-07 -8.9746543e-07 -8.0104642e-07 6.8598943e-10 -515.77043 0 1203800 -515.77043 -515.77043 -1.4565403e-07 -1.4415057e-07 -1.5575824e-07 -1.3705328e-07 -515.77043 0 1203900 -515.77043 -515.77043 -7.9020306e-09 -6.8904791e-09 -9.3566387e-09 -7.4589741e-09 -515.77043 0 1204000 -515.77043 -515.77043 -3.9133457e-09 -1.8737278e-09 -7.0103324e-09 -2.855977e-09 -515.77043 0 1204015 -515.77043 -515.77043 3.0753574e-09 2.0857661e-09 4.1597165e-09 2.9805896e-09 -515.77043 0 Loop time of 1.29176 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.770148671 -515.7704347 -515.7704347 Force two-norm initial, final = 0.234308 4.58421e-12 Force max component initial, final = 0.213486 3.2855e-12 Final line search alpha, max atom move = 1 3.2855e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1011 | 1.1011 | 1.1011 | 0.0 | 85.24 Neigh | 0.035524 | 0.035524 | 0.035524 | 0.0 | 2.75 Comm | 0.03774 | 0.03774 | 0.03774 | 0.0 | 2.92 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.09 Other | | 0.116 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204015 -515.76712 -515.76712 82.854215 -44.99972 162.20012 131.36224 -515.76712 0 1204100 -515.76723 -515.76723 0.044613878 0.12890172 0.19594979 -0.19100988 -515.76723 0 1204200 -515.76723 -515.76723 -0.050970596 -2.9732302 1.8595626 0.96075577 -515.76723 0 1204300 -515.76723 -515.76723 -0.027972528 -0.27099754 0.26109406 -0.074014106 -515.76723 0 1204400 -515.76723 -515.76723 0.0027535293 -0.040110108 0.057909818 -0.0095391228 -515.76723 0 1204500 -515.76723 -515.76723 -0.00045596178 0.00070356942 0.00032430737 -0.0023957621 -515.76723 0 1204600 -515.76723 -515.76723 -6.733694e-05 7.1801562e-05 -0.00012175535 -0.00015205703 -515.76723 0 1204700 -515.76723 -515.76723 -4.2718362e-06 -1.8598816e-05 3.9054047e-06 1.8779023e-06 -515.76723 0 1204800 -515.76723 -515.76723 -7.6178081e-08 -1.0871588e-07 -1.2138312e-07 1.5647603e-09 -515.76723 0 1204842 -515.76723 -515.76723 -2.6014663e-09 -6.9432853e-10 -5.3675618e-09 -1.7425085e-09 -515.76723 0 Loop time of 1.1159 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.767121578 -515.767228741 -515.767228741 Force two-norm initial, final = 0.175344 1.00808e-11 Force max component initial, final = 0.128115 4.23956e-12 Final line search alpha, max atom move = 1 4.23956e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97008 | 0.97008 | 0.97008 | 0.0 | 86.93 Neigh | 0.010831 | 0.010831 | 0.010831 | 0.0 | 0.97 Comm | 0.03192 | 0.03192 | 0.03192 | 0.0 | 2.86 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.09 Other | | 0.1019 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204842 -515.73222 -515.73222 139.39003 -194.84213 203.88103 409.13119 -515.73222 0 1204900 -515.73298 -515.73298 4.3000491 0.40089253 4.359322 8.1399327 -515.73298 0 1205000 -515.733 -515.733 -1.2546301 1.8698114 -1.1976589 -4.4360427 -515.733 0 1205028 -515.733 -515.733 -0.14859106 0.10227154 -0.3554489 -0.19259583 -515.733 0 Loop time of 0.296017 on 1 procs for 186 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.73222414 -515.732998777 -515.732998777 Force two-norm initial, final = 0.413829 0.00036384 Force max component initial, final = 0.323173 0.000280769 Final line search alpha, max atom move = 1 0.000280769 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22399 | 0.22399 | 0.22399 | 0.0 | 75.67 Neigh | 0.038245 | 0.038245 | 0.038245 | 0.0 | 12.92 Comm | 0.0097251 | 0.0097251 | 0.0097251 | 0.0 | 3.29 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.08 Other | | 0.02378 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205028 -515.67323 -515.67323 110.58513 -445.16003 158.66507 618.25034 -515.67323 0 1205100 -515.67488 -515.67488 -21.404388 -19.662873 -43.875601 -0.67468864 -515.67488 0 1205200 -515.67491 -515.67491 0.17228669 1.5476108 1.2776527 -2.3084034 -515.67491 0 1205300 -515.67491 -515.67491 0.076472368 0.20039212 0.23253631 -0.20351133 -515.67491 0 1205400 -515.67491 -515.67491 -0.00013531382 0.0017846085 0.0013623127 -0.0035528627 -515.67491 0 1205500 -515.67491 -515.67491 1.3235581e-06 1.6502054e-06 9.3260231e-07 1.3878667e-06 -515.67491 0 1205600 -515.67491 -515.67491 6.4304886e-08 2.3205952e-07 1.7945572e-07 -2.1860058e-07 -515.67491 0 1205700 -515.67491 -515.67491 -2.2080752e-08 -2.8134388e-08 -1.960776e-08 -1.8500108e-08 -515.67491 0 1205740 -515.67491 -515.67491 -1.1639281e-08 -1.0720672e-08 -1.3218599e-08 -1.0978573e-08 -515.67491 0 Loop time of 1.01216 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673231738 -515.674906156 -515.674906156 Force two-norm initial, final = 0.644142 1.62316e-11 Force max component initial, final = 0.488405 1.04424e-11 Final line search alpha, max atom move = 1 1.04424e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8525 | 0.8525 | 0.8525 | 0.0 | 84.23 Neigh | 0.038937 | 0.038937 | 0.038937 | 0.0 | 3.85 Comm | 0.029988 | 0.029988 | 0.029988 | 0.0 | 2.96 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.09 Other | | 0.08969 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205740 -515.59989 -515.59989 121.91036 -543.4595 139.96154 769.22905 -515.59989 0 1205800 -515.60227 -515.60227 75.879165 124.76775 -53.704131 156.57388 -515.60227 0 1205900 -515.60231 -515.60231 1.3076925 0.56459257 -0.08834698 3.4468321 -515.60231 0 1206000 -515.60231 -515.60231 0.16720914 0.11183592 -0.058401751 0.44819324 -515.60231 0 1206100 -515.60231 -515.60231 -0.20829715 -0.3321489 -0.060054857 -0.23268769 -515.60231 0 1206200 -515.60231 -515.60231 -5.5406568e-05 0.0013863707 -0.00060949459 -0.00094309577 -515.60231 0 1206300 -515.60231 -515.60231 -3.8738762e-05 -7.0332893e-05 -4.9883445e-05 4.0000506e-06 -515.60231 0 1206400 -515.60231 -515.60231 2.1840873e-07 4.3524308e-07 -3.0454879e-08 2.5043801e-07 -515.60231 0 1206500 -515.60231 -515.60231 2.1588907e-09 6.9287069e-09 -1.5285794e-09 1.0765446e-09 -515.60231 0 1206544 -515.60231 -515.60231 -2.7724741e-08 -6.7625877e-08 -2.6958635e-08 1.1410288e-08 -515.60231 0 Loop time of 1.09357 on 1 procs for 804 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.599886943 -515.602307059 -515.602307059 Force two-norm initial, final = 0.787679 5.83977e-11 Force max component initial, final = 0.607739 5.34483e-11 Final line search alpha, max atom move = 1 5.34483e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93611 | 0.93611 | 0.93611 | 0.0 | 85.60 Neigh | 0.026832 | 0.026832 | 0.026832 | 0.0 | 2.45 Comm | 0.031505 | 0.031505 | 0.031505 | 0.0 | 2.88 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.09 Other | | 0.09802 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206544 -515.52139 -515.52139 221.01694 -417.78829 174.93837 905.90075 -515.52139 0 1206600 -515.5243 -515.5243 3.69168 3.2649249 -0.97881109 8.7889263 -515.5243 0 1206700 -515.52435 -515.52435 -2.4813981 -3.9255237 3.7238988 -7.2425695 -515.52435 0 1206800 -515.52435 -515.52435 0.28882213 -0.018082245 -2.2827057 3.1672543 -515.52435 0 1206900 -515.52435 -515.52435 1.1713473 2.3842016 1.145169 -0.015328592 -515.52435 0 1207000 -515.52435 -515.52435 -0.022622372 -0.02298345 -0.02286865 -0.022015016 -515.52435 0 1207100 -515.52435 -515.52435 0.00045471143 0.00023405512 0.00040933875 0.00072074042 -515.52435 0 1207200 -515.52435 -515.52435 1.2739239e-06 5.4911939e-06 -3.5560182e-06 1.8865961e-06 -515.52435 0 1207300 -515.52435 -515.52435 2.9864055e-08 6.8935529e-08 6.7467939e-08 -4.6811303e-08 -515.52435 0 1207400 -515.52435 -515.52435 -7.6920075e-09 -1.7434589e-08 5.5062651e-09 -1.1147698e-08 -515.52435 0 1207477 -515.52435 -515.52435 1.3392206e-10 -2.596258e-09 2.6031855e-09 3.9483866e-10 -515.52435 0 Loop time of 1.30586 on 1 procs for 933 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.521386665 -515.524351966 -515.524351966 Force two-norm initial, final = 0.840476 3.55888e-12 Force max component initial, final = 0.7158 2.05711e-12 Final line search alpha, max atom move = 1 2.05711e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1007 | 1.1007 | 1.1007 | 0.0 | 84.29 Neigh | 0.049226 | 0.049226 | 0.049226 | 0.0 | 3.77 Comm | 0.03897 | 0.03897 | 0.03897 | 0.0 | 2.98 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.09 Other | | 0.1156 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207477 -515.44574 -515.44574 273.91257 -323.82026 206.81879 938.73917 -515.44574 0 1207500 -515.44841 -515.44841 20.954038 -63.23715 -12.078472 138.17774 -515.44841 0 1207600 -515.4487 -515.4487 6.7455906 -0.02151719 8.7061452 11.552144 -515.4487 0 1207700 -515.4487 -515.4487 1.9309301 3.0340403 1.598199 1.1605509 -515.4487 0 1207800 -515.4487 -515.4487 1.5343797 1.9624505 0.80145328 1.8392354 -515.4487 0 1207900 -515.4487 -515.4487 0.17747309 -0.14454906 0.19277603 0.4841923 -515.4487 0 1208000 -515.4487 -515.4487 -0.10981073 -0.12776939 -0.15314881 -0.048513999 -515.4487 0 1208100 -515.4487 -515.4487 0.029995067 0.010661897 0.032941695 0.04638161 -515.4487 0 1208200 -515.4487 -515.4487 0.00045896052 0.00046338277 0.00047064274 0.00044285606 -515.4487 0 1208269 -515.4487 -515.4487 -4.0572178e-06 7.0812877e-07 -7.1431714e-06 -5.7366108e-06 -515.4487 0 Loop time of 1.10174 on 1 procs for 792 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.445744741 -515.448702303 -515.448702303 Force two-norm initial, final = 0.840954 7.27592e-09 Force max component initial, final = 0.741881 5.64598e-09 Final line search alpha, max atom move = 1 5.64598e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92589 | 0.92589 | 0.92589 | 0.0 | 84.04 Neigh | 0.043786 | 0.043786 | 0.043786 | 0.0 | 3.97 Comm | 0.032872 | 0.032872 | 0.032872 | 0.0 | 2.98 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.08 Other | | 0.09807 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208269 -515.37719 -515.37719 217.82705 -387.98101 171.8053 869.65685 -515.37719 0 1208300 -515.37946 -515.37946 5.0630883 24.880044 -19.234863 9.5440837 -515.37946 0 1208400 -515.37959 -515.37959 1.9414872 1.1232933 1.5223245 3.178844 -515.37959 0 1208500 -515.37959 -515.37959 -0.5570928 0.71887738 -0.88558841 -1.5045674 -515.37959 0 1208600 -515.37959 -515.37959 0.16256601 -0.16839566 0.61861374 0.037479938 -515.37959 0 1208700 -515.37959 -515.37959 0.058139463 -0.1332964 0.0021997023 0.30551509 -515.37959 0 1208800 -515.37959 -515.37959 -0.0084188519 -0.02014789 -0.0018697822 -0.0032388832 -515.37959 0 1208900 -515.37959 -515.37959 -0.00086232988 -0.0014360832 6.1242405e-05 -0.0012121488 -515.37959 0 1209000 -515.37959 -515.37959 -1.0820648e-05 -1.0095629e-05 -3.343641e-06 -1.9022676e-05 -515.37959 0 1209100 -515.37959 -515.37959 -2.7661182e-09 -1.4677971e-08 -9.0784588e-09 1.5458075e-08 -515.37959 0 1209200 -515.37959 -515.37959 1.9759375e-08 1.6482751e-08 3.6007056e-08 6.7883187e-09 -515.37959 0 1209226 -515.37959 -515.37959 -3.3458168e-08 -2.0747947e-08 -3.1701382e-08 -4.7925174e-08 -515.37959 0 Loop time of 1.32602 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.377187698 -515.379593561 -515.379593561 Force two-norm initial, final = 0.797365 4.83822e-11 Force max component initial, final = 0.687432 3.78793e-11 Final line search alpha, max atom move = 1 3.78793e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1207 | 1.1207 | 1.1207 | 0.0 | 84.51 Neigh | 0.046579 | 0.046579 | 0.046579 | 0.0 | 3.51 Comm | 0.03925 | 0.03925 | 0.03925 | 0.0 | 2.96 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.09 Other | | 0.1181 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209226 -515.31865 -515.31865 205.07117 -278.29232 124.35154 769.1543 -515.31865 0 1209300 -515.32038 -515.32038 5.5433786 5.6962204 4.9814191 5.9524963 -515.32038 0 1209400 -515.3204 -515.3204 -8.2049894 -8.1381166 -8.185632 -8.2912196 -515.3204 0 1209500 -515.3204 -515.3204 -0.0054740298 0.0062264194 -0.0774457 0.054797191 -515.3204 0 1209600 -515.3204 -515.3204 0.0024999267 0.083449434 -0.030265923 -0.045683731 -515.3204 0 1209700 -515.3204 -515.3204 0.0031677937 0.010019403 -0.0042713613 0.0037553397 -515.3204 0 1209773 -515.3204 -515.3204 7.0166142e-06 1.8947488e-05 3.3979527e-06 -1.2955976e-06 -515.3204 0 Loop time of 0.793142 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.318646227 -515.320401726 -515.320401726 Force two-norm initial, final = 0.680722 1.82086e-08 Force max component initial, final = 0.608099 1.49844e-08 Final line search alpha, max atom move = 1 1.49844e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.671 | 0.671 | 0.671 | 0.0 | 84.60 Neigh | 0.026034 | 0.026034 | 0.026034 | 0.0 | 3.28 Comm | 0.023333 | 0.023333 | 0.023333 | 0.0 | 2.94 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.09 Other | | 0.07198 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25043 ave 25043 max 25043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25043 Ave neighs/atom = 215.888 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209773 -515.27305 -515.27305 205.20713 -146.53424 119.9248 642.23084 -515.27305 0 1209800 -515.274 -515.274 -3.520732 41.739411 -40.547398 -11.754209 -515.274 0 1209900 -515.27416 -515.27416 7.4926588 5.7899226 16.041019 0.64703512 -515.27416 0 1210000 -515.27416 -515.27416 0.88588269 2.4410975 -0.26728821 0.48383882 -515.27416 0 1210100 -515.27416 -515.27416 -1.5214347 -2.6094817 -0.6371898 -1.3176326 -515.27416 0 1210200 -515.27416 -515.27416 -0.035876223 -0.043851438 0.0082242088 -0.07200144 -515.27416 0 1210228 -515.27416 -515.27416 0.0029751864 0.070533526 -0.026386781 -0.035221186 -515.27416 0 Loop time of 0.669688 on 1 procs for 455 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.273045707 -515.274159462 -515.274159462 Force two-norm initial, final = 0.549063 6.75075e-05 Force max component initial, final = 0.507841 5.57872e-05 Final line search alpha, max atom move = 1 5.57872e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53341 | 0.53341 | 0.53341 | 0.0 | 79.65 Neigh | 0.057232 | 0.057232 | 0.057232 | 0.0 | 8.55 Comm | 0.021288 | 0.021288 | 0.021288 | 0.0 | 3.18 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.08 Other | | 0.0571 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210228 -515.24209 -515.24209 205.28793 -9.2171421 127.03461 498.04631 -515.24209 0 1210300 -515.24265 -515.24265 -5.4494733 11.96994 -21.400041 -6.9183197 -515.24265 0 1210400 -515.24266 -515.24266 1.2921769 3.5912885 -0.96616262 1.2514048 -515.24266 0 1210500 -515.24266 -515.24266 0.029951877 -0.15354892 -0.36704599 0.61045055 -515.24266 0 1210600 -515.24266 -515.24266 0.0132793 -0.021893557 0.13485381 -0.073122356 -515.24266 0 1210700 -515.24266 -515.24266 0.038774728 -0.013573048 0.08361007 0.046287162 -515.24266 0 1210800 -515.24266 -515.24266 0.067467126 0.086473026 0.063793389 0.052134963 -515.24266 0 1210900 -515.24266 -515.24266 0.026271498 0.042624502 -0.0024971625 0.038687154 -515.24266 0 1211000 -515.24266 -515.24266 -0.0049376535 -0.005297805 -0.0041210208 -0.0053941348 -515.24266 0 1211100 -515.24266 -515.24266 -2.5057577e-08 -9.7681066e-08 -4.2696188e-07 4.4947022e-07 -515.24266 0 1211188 -515.24266 -515.24266 -1.4474671e-09 -4.8534038e-08 2.5807769e-08 1.8383868e-08 -515.24266 0 Loop time of 1.34599 on 1 procs for 960 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.242087451 -515.242662339 -515.242662339 Force two-norm initial, final = 0.41831 4.60039e-11 Force max component initial, final = 0.393894 3.83912e-11 Final line search alpha, max atom move = 1 3.83912e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1532 | 1.1532 | 1.1532 | 0.0 | 85.68 Neigh | 0.028013 | 0.028013 | 0.028013 | 0.0 | 2.08 Comm | 0.039386 | 0.039386 | 0.039386 | 0.0 | 2.93 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.09 Other | | 0.124 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211188 -515.22654 -515.22654 193.12704 114.50666 121.36294 343.51152 -515.22654 0 1211200 -515.22668 -515.22668 -9.2829957 -59.417673 -37.372082 68.940768 -515.22668 0 1211300 -515.22674 -515.22674 1.1466001 0.83901123 -4.5210443 7.1218333 -515.22674 0 1211400 -515.22674 -515.22674 -0.0010426436 0.050812619 -0.10977459 0.055834045 -515.22674 0 1211475 -515.22674 -515.22674 -0.0020292617 0.00014377266 0.005172059 -0.011403617 -515.22674 0 Loop time of 0.412259 on 1 procs for 287 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.226536591 -515.226740817 -515.226740817 Force two-norm initial, final = 0.306238 1.20804e-05 Force max component initial, final = 0.271718 9.02057e-06 Final line search alpha, max atom move = 1 9.02057e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34047 | 0.34047 | 0.34047 | 0.0 | 82.59 Neigh | 0.022521 | 0.022521 | 0.022521 | 0.0 | 5.46 Comm | 0.012524 | 0.012524 | 0.012524 | 0.0 | 3.04 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.10 Other | | 0.03624 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211475 -515.22582 -515.22582 97.631721 121.2449 6.9815315 164.66873 -515.22582 0 1211500 -515.22585 -515.22585 20.814385 13.900757 24.810522 23.731877 -515.22585 0 1211600 -515.22586 -515.22586 -0.87594064 -1.1649657 -0.91979808 -0.54305818 -515.22586 0 1211700 -515.22586 -515.22586 -1.3858229 -0.74191955 -1.4248281 -1.9907212 -515.22586 0 1211800 -515.22586 -515.22586 -0.12816269 -0.11743573 -0.36227061 0.09521826 -515.22586 0 1211900 -515.22586 -515.22586 0.0061193095 0.0075833766 0.0040012268 0.0067733252 -515.22586 0 1212000 -515.22586 -515.22586 -1.6109446e-05 -5.0262128e-05 1.1054484e-05 -9.1206959e-06 -515.22586 0 1212100 -515.22586 -515.22586 1.6150143e-07 -5.1654201e-07 4.8113452e-07 5.1991179e-07 -515.22586 0 1212173 -515.22586 -515.22586 2.157914e-09 1.2504285e-10 4.4948244e-09 1.8538747e-09 -515.22586 0 Loop time of 0.953787 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.225819757 -515.225858068 -515.225858068 Force two-norm initial, final = 0.163409 7.23726e-12 Force max component initial, final = 0.13027 3.55617e-12 Final line search alpha, max atom move = 1 3.55617e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81978 | 0.81978 | 0.81978 | 0.0 | 85.95 Neigh | 0.018669 | 0.018669 | 0.018669 | 0.0 | 1.96 Comm | 0.027699 | 0.027699 | 0.027699 | 0.0 | 2.90 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.08 Other | | 0.08668 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212173 -515.23999 -515.23999 61.213692 206.11256 -32.287136 9.8156555 -515.23999 0 1212200 -515.24012 -515.24012 -3.1109653 -1.0403103 -5.6689581 -2.6236274 -515.24012 0 1212300 -515.24012 -515.24012 -0.032236913 -0.17435922 -0.31148986 0.38913834 -515.24012 0 1212400 -515.24012 -515.24012 -0.00092872968 -0.0011635171 -0.00057148152 -0.0010511904 -515.24012 0 1212500 -515.24012 -515.24012 -0.00014612613 -8.2536741e-05 -0.00020626971 -0.00014957195 -515.24012 0 1212600 -515.24012 -515.24012 -4.8496235e-08 5.7997564e-07 -7.3323342e-07 7.7690735e-09 -515.24012 0 1212700 -515.24012 -515.24012 -7.4373582e-09 -2.8054691e-08 -2.5617754e-08 3.1360371e-08 -515.24012 0 1212800 -515.24012 -515.24012 2.0544729e-09 1.618269e-09 -4.8422653e-09 9.387415e-09 -515.24012 0 1212900 -515.24012 -515.24012 -2.1963133e-09 -5.0999233e-10 5.7905253e-09 -1.1869473e-08 -515.24012 0 1212908 -515.24012 -515.24012 1.7666128e-09 2.5187652e-09 8.4071686e-10 1.9403564e-09 -515.24012 0 Loop time of 1.00103 on 1 procs for 735 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.239986951 -515.240123285 -515.240123285 Force two-norm initial, final = 0.177018 3.04427e-12 Force max component initial, final = 0.163066 1.99263e-12 Final line search alpha, max atom move = 1 1.99263e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87082 | 0.87082 | 0.87082 | 0.0 | 86.99 Neigh | 0.0083513 | 0.0083513 | 0.0083513 | 0.0 | 0.83 Comm | 0.028432 | 0.028432 | 0.028432 | 0.0 | 2.84 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.09 Other | | 0.09237 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212908 -515.26742 -515.26742 -30.143467 206.79019 -58.791012 -238.42957 -515.26742 0 1213000 -515.26797 -515.26797 -6.796029 -11.653439 -8.5699088 -0.16473893 -515.26797 0 1213100 -515.26798 -515.26798 1.9719684 3.1534555 5.98435 -3.2219003 -515.26798 0 1213200 -515.26798 -515.26798 0.063310193 0.26609635 0.53700741 -0.61317317 -515.26798 0 1213300 -515.26798 -515.26798 -0.039268603 -0.035285038 -0.027742756 -0.054778016 -515.26798 0 1213400 -515.26798 -515.26798 -0.00011152764 -0.00026323789 7.769157e-05 -0.0001490366 -515.26798 0 1213439 -515.26798 -515.26798 9.2593318e-06 0.00029720173 -0.00013146416 -0.00013795958 -515.26798 0 Loop time of 0.754222 on 1 procs for 531 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.267422969 -515.267977092 -515.267977092 Force two-norm initial, final = 0.277828 3.06413e-07 Force max component initial, final = 0.188638 2.35106e-07 Final line search alpha, max atom move = 1 2.35106e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63395 | 0.63395 | 0.63395 | 0.0 | 84.05 Neigh | 0.02986 | 0.02986 | 0.02986 | 0.0 | 3.96 Comm | 0.022484 | 0.022484 | 0.022484 | 0.0 | 2.98 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.09 Other | | 0.06714 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213439 -515.30747 -515.30747 -142.6511 186.52713 -91.591699 -522.88873 -515.30747 0 1213500 -515.30878 -515.30878 6.218509 3.5383142 8.010024 7.1071887 -515.30878 0 1213600 -515.3088 -515.3088 2.5603793 4.4867694 -1.0914895 4.285858 -515.3088 0 1213700 -515.30881 -515.30881 -3.8974501 -5.9549324 -0.89856755 -4.8388503 -515.30881 0 1213800 -515.30881 -515.30881 0.11111034 0.10629498 0.11240047 0.11463556 -515.30881 0 1213900 -515.30881 -515.30881 0.00083154903 0.00062900065 0.001149952 0.00071569445 -515.30881 0 1214000 -515.30881 -515.30881 9.3885877e-06 -2.4772336e-05 6.7030969e-05 -1.409287e-05 -515.30881 0 1214100 -515.30881 -515.30881 7.6108844e-09 -2.2106775e-08 3.9689485e-08 5.2499438e-09 -515.30881 0 1214101 -515.30881 -515.30881 -6.6926309e-09 8.8198029e-08 -1.1385495e-07 5.5790239e-09 -515.30881 0 Loop time of 0.908479 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.307471443 -515.308807252 -515.308807252 Force two-norm initial, final = 0.472463 1.30171e-10 Force max component initial, final = 0.413669 9.00612e-11 Final line search alpha, max atom move = 1 9.00612e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76635 | 0.76635 | 0.76635 | 0.0 | 84.35 Neigh | 0.032281 | 0.032281 | 0.032281 | 0.0 | 3.55 Comm | 0.027152 | 0.027152 | 0.027152 | 0.0 | 2.99 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.09 Other | | 0.08172 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214101 -515.35981 -515.35981 -175.60294 280.51351 -114.75803 -692.56429 -515.35981 0 1214200 -515.36188 -515.36188 29.844941 22.842299 17.957681 48.734843 -515.36188 0 1214300 -515.3619 -515.3619 -6.0128377 -6.4085809 -5.4363306 -6.1936016 -515.3619 0 1214400 -515.36191 -515.36191 -1.5639915 -0.99987685 -1.4419219 -2.2501757 -515.36191 0 1214500 -515.36191 -515.36191 0.35528297 1.6506707 1.91118 -2.4960018 -515.36191 0 1214600 -515.36191 -515.36191 -0.12029675 0.15541587 -0.34189601 -0.1744101 -515.36191 0 1214700 -515.36191 -515.36191 -0.020033875 -0.1183797 -0.11282868 0.17110676 -515.36191 0 1214800 -515.36191 -515.36191 -0.00010932427 -0.00094587894 0.00056799811 4.9908026e-05 -515.36191 0 1214900 -515.36191 -515.36191 -4.7809629e-06 -7.6683385e-06 -6.7096953e-06 3.514508e-08 -515.36191 0 1215000 -515.36191 -515.36191 1.5780408e-08 -8.7902903e-08 1.4332291e-07 -8.0787783e-09 -515.36191 0 1215100 -515.36191 -515.36191 6.8139915e-10 2.086258e-08 -3.8886465e-08 2.0068082e-08 -515.36191 0 1215124 -515.36191 -515.36191 2.5705313e-09 1.2880383e-09 -1.5207941e-09 7.9443498e-09 -515.36191 0 Loop time of 1.46318 on 1 procs for 1023 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.359814979 -515.361909536 -515.361909536 Force two-norm initial, final = 0.62857 8.35003e-12 Force max component initial, final = 0.547818 6.28457e-12 Final line search alpha, max atom move = 1 6.28457e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2035 | 1.2035 | 1.2035 | 0.0 | 82.25 Neigh | 0.084477 | 0.084477 | 0.084477 | 0.0 | 5.77 Comm | 0.044783 | 0.044783 | 0.044783 | 0.0 | 3.06 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.09 Other | | 0.1289 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215124 -515.42159 -515.42159 -241.66438 265.83033 -169.59394 -821.22952 -515.42159 0 1215200 -515.42422 -515.42422 -21.701605 -75.168529 42.582948 -32.519234 -515.42422 0 1215300 -515.42434 -515.42434 11.685635 1.0581131 24.811142 9.1876489 -515.42434 0 1215400 -515.42435 -515.42435 -1.772318 -1.0515064 0.61331184 -4.8787595 -515.42435 0 1215500 -515.42435 -515.42435 -3.425592 -4.7998286 -1.5973327 -3.8796147 -515.42435 0 1215600 -515.42435 -515.42435 0.024353961 0.35302638 -0.29316001 0.013195507 -515.42435 0 1215700 -515.42435 -515.42435 0.025082083 0.22072614 -0.14526706 -0.00021283046 -515.42435 0 1215800 -515.42435 -515.42435 0.21900918 0.13475593 0.26023418 0.26203743 -515.42435 0 1215900 -515.42435 -515.42435 -0.012812762 -0.012192878 -0.014220005 -0.012025402 -515.42435 0 1216000 -515.42435 -515.42435 -7.8358076e-05 1.7643975e-05 -0.00017794939 -7.4768809e-05 -515.42435 0 1216100 -515.42435 -515.42435 1.3808242e-06 2.8259751e-06 -1.4633908e-06 2.7798883e-06 -515.42435 0 1216200 -515.42435 -515.42435 1.5787003e-08 4.6311542e-08 5.8323332e-09 -4.7828655e-09 -515.42435 0 1216218 -515.42435 -515.42435 4.7489265e-09 4.3949227e-09 2.4924688e-09 7.359388e-09 -515.42435 0 Loop time of 1.59291 on 1 procs for 1094 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.421592048 -515.424346523 -515.424346523 Force two-norm initial, final = 0.730481 8.88379e-12 Force max component initial, final = 0.649457 5.82056e-12 Final line search alpha, max atom move = 1 5.82056e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3102 | 1.3102 | 1.3102 | 0.0 | 82.25 Neigh | 0.090665 | 0.090665 | 0.090665 | 0.0 | 5.69 Comm | 0.04917 | 0.04917 | 0.04917 | 0.0 | 3.09 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.02 Modify | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.08 Other | | 0.1413 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 138 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216218 -515.49025 -515.49025 -265.95996 277.66429 -205.00414 -870.54003 -515.49025 0 1216300 -515.49334 -515.49334 72.400934 3.6571988 72.508927 141.03668 -515.49334 0 1216400 -515.49339 -515.49339 2.5992343 3.7126288 4.8850269 -0.79995287 -515.49339 0 1216500 -515.49339 -515.49339 1.5062109 2.0453532 2.111576 0.36170341 -515.49339 0 1216600 -515.49339 -515.49339 0.5793369 1.0672714 -0.11886381 0.78960311 -515.49339 0 1216700 -515.49339 -515.49339 0.14629529 0.10049508 0.16769534 0.17069545 -515.49339 0 1216800 -515.49339 -515.49339 0.042714763 0.039676109 0.053322434 0.035145745 -515.49339 0 1216900 -515.49339 -515.49339 0.052877244 0.057205156 0.049429771 0.051996806 -515.49339 0 1217000 -515.49339 -515.49339 4.8184787e-06 -1.5044085e-05 -4.6447854e-05 7.5947375e-05 -515.49339 0 1217095 -515.49339 -515.49339 -5.5323089e-08 -3.4575074e-07 -3.1556444e-08 2.1133791e-07 -515.49339 0 Loop time of 1.23987 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.490252971 -515.493393292 -515.493393292 Force two-norm initial, final = 0.776997 3.28268e-10 Force max component initial, final = 0.688277 2.7324e-10 Final line search alpha, max atom move = 1 2.7324e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0397 | 1.0397 | 1.0397 | 0.0 | 83.86 Neigh | 0.048992 | 0.048992 | 0.048992 | 0.0 | 3.95 Comm | 0.037309 | 0.037309 | 0.037309 | 0.0 | 3.01 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.09 Other | | 0.1126 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217095 -515.56119 -515.56119 -228.0884 349.20584 -210.31358 -823.15745 -515.56119 0 1217100 -515.56314 -515.56314 -254.39665 -96.398362 -410.81889 -255.97271 -515.56314 0 1217200 -515.56406 -515.56406 10.284187 19.427074 0.83068649 10.594801 -515.56406 0 1217300 -515.56411 -515.56411 -0.0298465 -0.86608161 0.51520903 0.26133308 -515.56411 0 1217400 -515.56411 -515.56411 -0.021808892 -0.31397663 0.26785424 -0.019304281 -515.56411 0 1217500 -515.56411 -515.56411 0.047724824 -0.04066289 0.53982442 -0.35598706 -515.56411 0 1217600 -515.56411 -515.56411 0.0014795704 -0.0054704882 0.01932196 -0.009412761 -515.56411 0 1217700 -515.56411 -515.56411 -3.1638995e-05 -0.00030643546 6.1614971e-05 0.0001499035 -515.56411 0 1217800 -515.56411 -515.56411 4.7521024e-08 -1.1588008e-05 1.2270996e-05 -5.4042547e-07 -515.56411 0 1217900 -515.56411 -515.56411 -1.1801097e-08 -5.9814466e-09 -2.3343043e-08 -6.078801e-09 -515.56411 0 1217986 -515.56411 -515.56411 -2.5310557e-09 -7.0403039e-09 -1.5244075e-11 -5.3761927e-10 -515.56411 0 Loop time of 1.2465 on 1 procs for 891 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.561192765 -515.564105866 -515.564105866 Force two-norm initial, final = 0.760537 6.96398e-12 Force max component initial, final = 0.650629 5.56218e-12 Final line search alpha, max atom move = 1 5.56218e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0502 | 1.0502 | 1.0502 | 0.0 | 84.25 Neigh | 0.044446 | 0.044446 | 0.044446 | 0.0 | 3.57 Comm | 0.037381 | 0.037381 | 0.037381 | 0.0 | 3.00 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.08 Other | | 0.1132 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217986 -515.62695 -515.62695 -137.78789 381.58233 -196.03019 -598.91582 -515.62695 0 1218000 -515.62859 -515.62859 17.117843 51.374353 -55.243986 55.223162 -515.62859 0 1218100 -515.62895 -515.62895 2.7794178 -2.696933 4.1057243 6.9294622 -515.62895 0 1218200 -515.62895 -515.62895 -2.0568087 -2.7461038 -1.6585298 -1.7657924 -515.62895 0 1218300 -515.62895 -515.62895 0.022761699 -0.24709331 0.11489822 0.20048018 -515.62895 0 1218400 -515.62895 -515.62895 0.0032580029 0.00028340341 0.017504193 -0.0080135873 -515.62895 0 1218500 -515.62895 -515.62895 4.6997412e-05 5.2984558e-05 0.00033269026 -0.00024468258 -515.62895 0 1218600 -515.62895 -515.62895 2.2865504e-05 8.3025037e-05 -6.7819477e-05 5.3390952e-05 -515.62895 0 1218700 -515.62895 -515.62895 -7.1967347e-07 -3.2720328e-07 -1.0804882e-06 -7.513289e-07 -515.62895 0 1218706 -515.62895 -515.62895 -3.0618712e-07 2.8132178e-06 -1.3511256e-06 -2.3806535e-06 -515.62895 0 Loop time of 1.02086 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.626949157 -515.628952614 -515.628952614 Force two-norm initial, final = 0.612828 3.18463e-09 Force max component initial, final = 0.473265 2.22216e-09 Final line search alpha, max atom move = 1 2.22216e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85805 | 0.85805 | 0.85805 | 0.0 | 84.05 Neigh | 0.039099 | 0.039099 | 0.039099 | 0.0 | 3.83 Comm | 0.030656 | 0.030656 | 0.030656 | 0.0 | 3.00 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.08 Other | | 0.092 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218706 -515.67763 -515.67763 -158.31999 144.64939 -222.72129 -396.88807 -515.67763 0 1218800 -515.67858 -515.67858 -2.8888428 9.2385423 -52.552501 34.64743 -515.67858 0 1218900 -515.67859 -515.67859 0.52705904 -0.37340547 0.13663497 1.8179476 -515.67859 0 1219000 -515.67859 -515.67859 0.10548302 -0.025515697 0.076051103 0.26591366 -515.67859 0 1219100 -515.67859 -515.67859 -0.0016233787 0.0044669672 0.0095943573 -0.018931461 -515.67859 0 1219200 -515.67859 -515.67859 -6.8114062e-06 -1.945294e-05 -2.6390935e-05 2.5409656e-05 -515.67859 0 1219300 -515.67859 -515.67859 4.6354988e-07 5.384123e-07 4.4576792e-07 4.0646942e-07 -515.67859 0 1219400 -515.67859 -515.67859 2.1655998e-08 4.5043088e-08 1.9282856e-07 -1.7290366e-07 -515.67859 0 1219500 -515.67859 -515.67859 3.6618305e-09 7.9622725e-09 1.7074777e-09 1.3157414e-09 -515.67859 0 1219541 -515.67859 -515.67859 5.1091008e-10 -4.5339437e-10 -1.6132273e-09 3.599352e-09 -515.67859 0 Loop time of 1.13978 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.677633907 -515.678594476 -515.678594476 Force two-norm initial, final = 0.402905 5.17597e-12 Force max component initial, final = 0.313569 2.84377e-12 Final line search alpha, max atom move = 1 2.84377e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9665 | 0.9665 | 0.9665 | 0.0 | 84.80 Neigh | 0.037348 | 0.037348 | 0.037348 | 0.0 | 3.28 Comm | 0.033388 | 0.033388 | 0.033388 | 0.0 | 2.93 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.08 Other | | 0.1014 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219541 -515.70319 -515.70319 -68.670637 124.08882 -178.15179 -151.94894 -515.70319 0 1219600 -515.70336 -515.70336 -6.1386459 -24.155781 -11.030322 16.770165 -515.70336 0 1219700 -515.70336 -515.70336 0.069318897 -0.62032072 0.60182651 0.2264509 -515.70336 0 1219800 -515.70336 -515.70336 -0.002507885 -0.028108424 0.011530822 0.0090539474 -515.70336 0 1219900 -515.70336 -515.70336 -0.04476247 -0.18227055 0.069790275 -0.021807133 -515.70336 0 1220000 -515.70336 -515.70336 -0.00047976991 -0.0004277128 -0.00070790722 -0.00030368972 -515.70336 0 1220100 -515.70336 -515.70336 1.3387995e-06 2.4159309e-06 1.6984056e-06 -9.793802e-08 -515.70336 0 1220187 -515.70336 -515.70336 2.5743697e-09 -2.3355257e-08 2.488902e-08 6.1893456e-09 -515.70336 0 Loop time of 0.891469 on 1 procs for 646 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.703188649 -515.703364905 -515.703364905 Force two-norm initial, final = 0.218237 3.05125e-11 Force max component initial, final = 0.140733 1.9662e-11 Final line search alpha, max atom move = 1 1.9662e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77298 | 0.77298 | 0.77298 | 0.0 | 86.71 Neigh | 0.0087585 | 0.0087585 | 0.0087585 | 0.0 | 0.98 Comm | 0.025826 | 0.025826 | 0.025826 | 0.0 | 2.90 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.09 Other | | 0.08299 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220187 -515.69674 -515.69674 53.023546 97.499601 -125.21418 186.78521 -515.69674 0 1220200 -515.69686 -515.69686 24.493663 47.683216 -36.719774 62.517546 -515.69686 0 1220300 -515.69688 -515.69688 -1.0771992 -1.287199 -0.8814172 -1.0629815 -515.69688 0 1220400 -515.69688 -515.69688 -0.041384199 0.26603695 0.18880237 -0.57899191 -515.69688 0 1220500 -515.69688 -515.69688 -0.00057039158 -0.074061859 0.28763797 -0.21528729 -515.69688 0 1220600 -515.69688 -515.69688 -0.012591504 0.015326163 -0.030642994 -0.022457683 -515.69688 0 1220700 -515.69688 -515.69688 -4.3578263e-06 -1.681262e-06 -4.5749227e-06 -6.8172941e-06 -515.69688 0 1220800 -515.69688 -515.69688 -6.0993445e-08 1.0082488e-07 -1.1250808e-07 -1.7129713e-07 -515.69688 0 1220900 -515.69688 -515.69688 1.0426103e-08 2.5278825e-08 -1.0078193e-08 1.6077677e-08 -515.69688 0 1220935 -515.69688 -515.69688 -4.7673724e-09 -9.5863272e-09 -1.1519727e-08 6.8039369e-09 -515.69688 0 Loop time of 1.03758 on 1 procs for 748 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.69674332 -515.696884304 -515.696884304 Force two-norm initial, final = 0.200825 1.31024e-11 Force max component initial, final = 0.147546 9.10056e-12 Final line search alpha, max atom move = 1 9.10056e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90093 | 0.90093 | 0.90093 | 0.0 | 86.83 Neigh | 0.01007 | 0.01007 | 0.01007 | 0.0 | 0.97 Comm | 0.02975 | 0.02975 | 0.02975 | 0.0 | 2.87 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.09 Other | | 0.09573 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220935 -515.6573 -515.6573 155.25774 71.563314 -117.08095 511.29086 -515.6573 0 1221000 -515.65835 -515.65835 21.294255 40.76185 -2.0050203 25.125935 -515.65835 0 1221100 -515.65835 -515.65835 1.0787156 1.3544658 -0.22704157 2.1087226 -515.65835 0 1221200 -515.65836 -515.65836 2.3710159 3.5297053 3.3506419 0.23270041 -515.65836 0 1221300 -515.65836 -515.65836 -2.7151256 -3.7811075 -0.72581966 -3.6384495 -515.65836 0 1221400 -515.65836 -515.65836 -0.10930628 -0.97172954 0.25357729 0.39023341 -515.65836 0 1221496 -515.65836 -515.65836 -0.018973921 -0.032924091 -0.04890347 0.024905798 -515.65836 0 Loop time of 0.759626 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.65730131 -515.658357833 -515.658357833 Force two-norm initial, final = 0.444429 6.86858e-05 Force max component initial, final = 0.403895 3.86376e-05 Final line search alpha, max atom move = 1 3.86376e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64878 | 0.64878 | 0.64878 | 0.0 | 85.41 Neigh | 0.020346 | 0.020346 | 0.020346 | 0.0 | 2.68 Comm | 0.022259 | 0.022259 | 0.022259 | 0.0 | 2.93 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.09 Other | | 0.06745 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221496 -515.59013 -515.59013 233.83781 -8.3921463 -106.0157 815.92129 -515.59013 0 1221500 -515.59135 -515.59135 -1069.6371 -1520.9302 -1550.0369 -137.94428 -515.59135 0 1221600 -515.59279 -515.59279 -5.0826216 2.8849732 -23.025174 4.8923356 -515.59279 0 1221700 -515.5928 -515.5928 0.89876606 -0.10347928 1.6921779 1.1075996 -515.5928 0 1221800 -515.5928 -515.5928 0.17562966 0.32652378 -0.10885857 0.30922378 -515.5928 0 1221900 -515.5928 -515.5928 0.20690349 0.1988346 0.16919765 0.25267822 -515.5928 0 1222000 -515.5928 -515.5928 3.4945949e-05 -7.2036765e-06 3.4448822e-05 7.7592703e-05 -515.5928 0 1222100 -515.5928 -515.5928 -7.4343403e-09 3.047e-09 -7.9714046e-10 -2.455288e-08 -515.5928 0 1222200 -515.5928 -515.5928 1.3237111e-08 7.8514181e-09 5.0007396e-09 2.6859176e-08 -515.5928 0 1222209 -515.5928 -515.5928 -7.4437722e-09 -1.0363651e-08 -7.8245828e-10 -1.1185207e-08 -515.5928 0 Loop time of 1.01282 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590130563 -515.592796827 -515.592796827 Force two-norm initial, final = 0.693057 1.2347e-11 Force max component initial, final = 0.644613 8.83606e-12 Final line search alpha, max atom move = 1 8.83606e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84928 | 0.84928 | 0.84928 | 0.0 | 83.85 Neigh | 0.041952 | 0.041952 | 0.041952 | 0.0 | 4.14 Comm | 0.030284 | 0.030284 | 0.030284 | 0.0 | 2.99 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.08 Other | | 0.09025 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222209 -515.50505 -515.50505 219.44298 -268.92192 -85.993124 1013.244 -515.50505 0 1222300 -515.509 -515.509 0.10373457 -6.5830037 -14.602602 21.496809 -515.509 0 1222400 -515.50902 -515.50902 -0.085856181 0.18824852 -0.17830239 -0.26751467 -515.50902 0 1222500 -515.50902 -515.50902 -0.054977064 -0.1675886 -0.074124353 0.076781757 -515.50902 0 1222600 -515.50902 -515.50902 -0.0020751159 -0.02150417 0.0022113347 0.013067488 -515.50902 0 1222700 -515.50902 -515.50902 -8.4296869e-05 -0.00035531312 0.00057395903 -0.00047153652 -515.50902 0 1222800 -515.50902 -515.50902 -1.4311154e-06 2.4644771e-06 1.5892604e-06 -8.3470836e-06 -515.50902 0 1222900 -515.50902 -515.50902 -1.4825802e-07 -3.085217e-07 -9.5324682e-07 8.1699445e-07 -515.50902 0 1222944 -515.50902 -515.50902 -3.458906e-07 -5.5418722e-07 -1.4853269e-07 -3.3495188e-07 -515.50902 0 Loop time of 1.01755 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.505054601 -515.509021616 -515.509021616 Force two-norm initial, final = 0.884166 5.28554e-10 Force max component initial, final = 0.800664 4.38068e-10 Final line search alpha, max atom move = 1 4.38068e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85321 | 0.85321 | 0.85321 | 0.0 | 83.85 Neigh | 0.041718 | 0.041718 | 0.041718 | 0.0 | 4.10 Comm | 0.030593 | 0.030593 | 0.030593 | 0.0 | 3.01 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.08 Other | | 0.09104 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222944 -515.41033 -515.41033 284.44469 -309.45996 -13.284767 1176.0788 -515.41033 0 1223000 -515.41546 -515.41546 77.278401 -0.6997438 114.27969 118.25525 -515.41546 0 1223100 -515.41552 -515.41552 -2.7649225 -2.7337997 0.56524262 -6.1262103 -515.41552 0 1223200 -515.41553 -515.41553 -0.0058079736 -0.047685793 -0.082213984 0.11247586 -515.41553 0 1223300 -515.41553 -515.41553 8.2921147e-05 0.0046305028 0.0086823351 -0.013064074 -515.41553 0 1223400 -515.41553 -515.41553 1.8905048e-05 -8.649974e-05 0.00029094423 -0.00014772934 -515.41553 0 1223441 -515.41553 -515.41553 2.515198e-06 4.345088e-07 1.1834185e-06 5.9276667e-06 -515.41553 0 Loop time of 0.713238 on 1 procs for 497 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.410328505 -515.415525396 -515.415525396 Force two-norm initial, final = 1.02146 6.52314e-09 Force max component initial, final = 0.929502 4.68424e-09 Final line search alpha, max atom move = 1 4.68424e-09 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58077 | 0.58077 | 0.58077 | 0.0 | 81.43 Neigh | 0.046739 | 0.046739 | 0.046739 | 0.0 | 6.55 Comm | 0.022505 | 0.022505 | 0.022505 | 0.0 | 3.16 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.08 Other | | 0.0625 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223441 -515.31483 -515.31483 360.0231 -267.05086 41.801818 1305.3183 -515.31483 0 1223500 -515.32053 -515.32053 50.912827 79.462788 34.679994 38.595698 -515.32053 0 1223600 -515.32076 -515.32076 7.4800443 8.2899484 13.988127 0.16205753 -515.32076 0 1223700 -515.32076 -515.32076 3.1204637 5.0977572 1.9639941 2.2996397 -515.32076 0 1223800 -515.32076 -515.32076 0.095249531 0.20928838 -1.0670191 1.1434793 -515.32076 0 1223900 -515.32076 -515.32076 -0.043858515 -0.13444607 -0.045806176 0.048676698 -515.32076 0 1224000 -515.32076 -515.32076 -0.0092302318 -0.0075043793 -0.071352309 0.051165993 -515.32076 0 1224100 -515.32076 -515.32076 -0.003731426 0.019807131 -0.021751648 -0.009249761 -515.32076 0 1224200 -515.32076 -515.32076 7.7365546e-05 7.9694103e-05 7.6579743e-05 7.5822792e-05 -515.32076 0 1224286 -515.32076 -515.32076 2.9946231e-09 1.622421e-09 5.4238939e-10 6.819059e-09 -515.32076 0 Loop time of 1.18137 on 1 procs for 845 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.314832425 -515.320758456 -515.320758456 Force two-norm initial, final = 1.11493 9.10907e-12 Force max component initial, final = 1.0319 5.39009e-12 Final line search alpha, max atom move = 1 5.39009e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99102 | 0.99102 | 0.99102 | 0.0 | 83.89 Neigh | 0.047643 | 0.047643 | 0.047643 | 0.0 | 4.03 Comm | 0.035732 | 0.035732 | 0.035732 | 0.0 | 3.02 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.08 Other | | 0.1058 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224286 -515.36941 -515.36941 -222.83206 -25.233773 22.939019 -666.20142 -515.36941 0 1224300 -515.37052 -515.37052 7.1955365 -111.29062 198.43874 -65.561511 -515.37052 0 1224400 -515.37075 -515.37075 -1.9325071 0.87426697 -6.5254676 -0.14632066 -515.37075 0 1224500 -515.37075 -515.37075 0.19078588 0.34501414 0.2719594 -0.044615895 -515.37075 0 1224600 -515.37076 -515.37076 -0.02257819 0.032637291 -0.012102071 -0.088269788 -515.37076 0 1224629 -515.37076 -515.37076 0.012489414 0.048981315 0.019619362 -0.031132435 -515.37076 0 Loop time of 0.507373 on 1 procs for 343 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.369413504 -515.370755103 -515.370755103 Force two-norm initial, final = 0.550442 4.90946e-05 Force max component initial, final = 0.526814 3.87251e-05 Final line search alpha, max atom move = 1 3.87251e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40203 | 0.40203 | 0.40203 | 0.0 | 79.24 Neigh | 0.045855 | 0.045855 | 0.045855 | 0.0 | 9.04 Comm | 0.016093 | 0.016093 | 0.016093 | 0.0 | 3.17 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.09 Other | | 0.04285 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224629 -515.2761 -515.2761 334.66139 -333.09888 85.783668 1251.2994 -515.2761 0 1224700 -515.28132 -515.28132 2.4400161 17.224957 6.0052742 -15.910182 -515.28132 0 1224800 -515.28134 -515.28134 0.37864842 -4.0416725 2.3631671 2.8144507 -515.28134 0 1224900 -515.28134 -515.28134 -0.47914116 -1.6076913 -0.279075 0.44934278 -515.28134 0 1225000 -515.28134 -515.28134 0.031905907 -0.02366286 0.22393677 -0.10455619 -515.28134 0 1225100 -515.28134 -515.28134 0.0044940265 -0.0019886944 0.020103201 -0.0046324272 -515.28134 0 1225200 -515.28134 -515.28134 0.00019831598 0.0001316677 -9.7141641e-07 0.00046425166 -515.28134 0 1225300 -515.28134 -515.28134 -1.3895201e-05 -1.4002011e-05 -2.0780367e-05 -6.9032244e-06 -515.28134 0 1225400 -515.28134 -515.28134 4.1305332e-08 3.3161189e-08 3.3751347e-08 5.7003458e-08 -515.28134 0 1225500 -515.28134 -515.28134 1.0067357e-09 -8.2111327e-10 2.0250665e-09 1.8162539e-09 -515.28134 0 1225600 -515.28134 -515.28134 4.9080291e-10 3.7403093e-10 -2.7695661e-09 3.8679439e-09 -515.28134 0 1225700 -515.28134 -515.28134 1.2655208e-10 4.1675977e-12 6.6995669e-10 -2.9446806e-10 -515.28134 0 1225769 -515.28134 -515.28134 1.4994653e-09 1.5638318e-09 -1.7207353e-10 3.1066376e-09 -515.28134 0 Loop time of 1.56689 on 1 procs for 1140 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.276104449 -515.281344163 -515.281344163 Force two-norm initial, final = 1.08079 3.39551e-12 Force max component initial, final = 0.989313 2.45593e-12 Final line search alpha, max atom move = 1 2.45593e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3403 | 1.3403 | 1.3403 | 0.0 | 85.54 Neigh | 0.03571 | 0.03571 | 0.03571 | 0.0 | 2.28 Comm | 0.046364 | 0.046364 | 0.046364 | 0.0 | 2.96 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.09 Other | | 0.1429 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225769 -515.19539 -515.19539 370.35742 -237.61486 124.30899 1224.3781 -515.19539 0 1225800 -515.1998 -515.1998 18.393059 -15.327563 59.89755 10.609189 -515.1998 0 1225900 -515.20015 -515.20015 -4.2228438 6.4118279 -7.5999513 -11.480408 -515.20015 0 1226000 -515.20015 -515.20015 -2.2002083 -5.7901843 5.846461 -6.6569015 -515.20015 0 1226100 -515.20015 -515.20015 -1.2147536 -2.3068087 0.53703213 -1.8744844 -515.20015 0 1226200 -515.20015 -515.20015 -0.0031271532 0.047298327 -0.04888909 -0.0077906962 -515.20015 0 1226300 -515.20015 -515.20015 0.00045432402 0.0010892421 -0.00017923924 0.00045296918 -515.20015 0 1226381 -515.20015 -515.20015 9.4644923e-05 0.00010167571 9.7651443e-05 8.4607612e-05 -515.20015 0 Loop time of 0.879556 on 1 procs for 612 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.195386905 -515.200153323 -515.200153323 Force two-norm initial, final = 1.04165 1.30219e-07 Force max component initial, final = 0.968308 8.04474e-08 Final line search alpha, max atom move = 1 8.04474e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73014 | 0.73014 | 0.73014 | 0.0 | 83.01 Neigh | 0.042698 | 0.042698 | 0.042698 | 0.0 | 4.85 Comm | 0.02689 | 0.02689 | 0.02689 | 0.0 | 3.06 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.09 Other | | 0.0789 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226381 -515.12627 -515.12627 322.99121 -300.01778 154.04873 1114.9427 -515.12627 0 1226400 -515.1296 -515.1296 -117.83686 -124.58103 -96.993285 -131.93626 -515.1296 0 1226500 -515.13005 -515.13005 -14.720094 0.18606912 9.5180244 -53.864376 -515.13005 0 1226600 -515.13006 -515.13006 1.1184812 0.9393226 1.0149536 1.4011673 -515.13006 0 1226700 -515.13006 -515.13006 0.32759798 0.55688555 0.069618076 0.35629031 -515.13006 0 1226800 -515.13006 -515.13006 -0.017868103 0.086910476 -0.070730554 -0.069784231 -515.13006 0 1226900 -515.13006 -515.13006 -0.1235855 -0.4054096 0.053017506 -0.018364425 -515.13006 0 1227000 -515.13006 -515.13006 0.01374667 0.034221877 0.0014993265 0.005518807 -515.13006 0 1227100 -515.13006 -515.13006 0.00025391219 -0.0076765434 0.019006935 -0.010568655 -515.13006 0 1227200 -515.13006 -515.13006 7.2792139e-05 4.9592785e-05 0.00010892839 5.9855244e-05 -515.13006 0 1227300 -515.13006 -515.13006 1.467273e-08 1.2887174e-09 2.2705081e-08 2.0024392e-08 -515.13006 0 1227400 -515.13006 -515.13006 -1.5832987e-09 -4.019542e-09 5.8192165e-10 -1.3122757e-09 -515.13006 0 1227438 -515.13006 -515.13006 4.9793217e-09 6.893076e-09 4.6644049e-09 3.380484e-09 -515.13006 0 Loop time of 1.42906 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.126265891 -515.13005621 -515.13005621 Force two-norm initial, final = 0.96303 7.21938e-12 Force max component initial, final = 0.882036 5.45555e-12 Final line search alpha, max atom move = 1 5.45555e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2136 | 1.2136 | 1.2136 | 0.0 | 84.92 Neigh | 0.043983 | 0.043983 | 0.043983 | 0.0 | 3.08 Comm | 0.042351 | 0.042351 | 0.042351 | 0.0 | 2.96 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.09 Other | | 0.1277 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227438 -515.07017 -515.07017 326.60149 -191.79007 182.2637 989.33083 -515.07017 0 1227500 -515.07297 -515.07297 -6.1123665 -2.3923124 -8.4722372 -7.47255 -515.07297 0 1227600 -515.073 -515.073 -0.062857396 -0.20315551 -0.13785216 0.15243549 -515.073 0 1227700 -515.073 -515.073 0.39790179 0.45511239 0.11812003 0.62047296 -515.073 0 1227800 -515.073 -515.073 -0.77477609 -0.91858016 -0.8878825 -0.51786561 -515.073 0 1227826 -515.073 -515.073 -0.047591432 -0.12869265 0.043504871 -0.057586517 -515.073 0 Loop time of 0.537952 on 1 procs for 388 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.070166979 -515.073000726 -515.073000726 Force two-norm initial, final = 0.844053 0.000185251 Force max component initial, final = 0.782888 0.000101879 Final line search alpha, max atom move = 1 0.000101879 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4476 | 0.4476 | 0.4476 | 0.0 | 83.21 Neigh | 0.026222 | 0.026222 | 0.026222 | 0.0 | 4.87 Comm | 0.016321 | 0.016321 | 0.016321 | 0.0 | 3.03 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.08 Other | | 0.04728 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227826 -515.0287 -515.0287 253.37818 -139.11381 103.78456 795.4638 -515.0287 0 1227900 -515.03045 -515.03045 12.09368 22.43384 -13.277788 27.124988 -515.03045 0 1228000 -515.03046 -515.03046 0.90417107 0.57639446 0.19307614 1.9430426 -515.03046 0 1228100 -515.03046 -515.03046 0.51899387 1.0776826 -1.2439783 1.7232773 -515.03046 0 1228200 -515.03046 -515.03046 -0.067352982 0.027737274 -0.15328446 -0.076511758 -515.03046 0 1228300 -515.03046 -515.03046 -0.00040950557 0.00075594975 -0.00053123156 -0.0014532349 -515.03046 0 1228400 -515.03046 -515.03046 4.3654802e-05 9.0799333e-05 3.321318e-05 6.9518922e-06 -515.03046 0 1228500 -515.03046 -515.03046 -1.3850861e-06 2.0560894e-06 1.3935303e-07 -6.3507008e-06 -515.03046 0 1228600 -515.03046 -515.03046 -2.5793592e-09 -1.6920284e-09 -1.7098704e-08 1.1052655e-08 -515.03046 0 1228697 -515.03046 -515.03046 3.7375144e-09 4.4121237e-10 4.7199549e-09 6.0513759e-09 -515.03046 0 Loop time of 1.20437 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.028696342 -515.030463349 -515.030463349 Force two-norm initial, final = 0.669235 6.25094e-12 Force max component initial, final = 0.629655 4.7898e-12 Final line search alpha, max atom move = 1 4.7898e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 84.87 Neigh | 0.03437 | 0.03437 | 0.03437 | 0.0 | 2.85 Comm | 0.035783 | 0.035783 | 0.035783 | 0.0 | 2.97 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.09 Other | | 0.1108 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228697 -515.00131 -515.00131 187.88197 -61.417439 43.553759 581.5096 -515.00131 0 1228700 -515.0014 -515.0014 234.22242 142.94513 99.829987 459.89215 -515.0014 0 1228800 -515.00217 -515.00217 1.7673547 -4.2217888 9.3743704 0.1494826 -515.00217 0 1228900 -515.00218 -515.00218 -0.18798664 -4.6763597 3.0328476 1.0795522 -515.00218 0 1229000 -515.00218 -515.00218 -0.50169727 -0.32383117 0.429124 -1.6103847 -515.00218 0 1229100 -515.00218 -515.00218 -0.042298665 -0.082796903 -0.0380646 -0.0060344929 -515.00218 0 1229200 -515.00218 -515.00218 -0.043380981 -0.03610334 -0.057378223 -0.03666138 -515.00218 0 1229300 -515.00218 -515.00218 0.0017588711 0.0041465403 0.00043029765 0.00069977534 -515.00218 0 1229400 -515.00218 -515.00218 0.00036601144 -7.885801e-05 -0.00018012941 0.0013570217 -515.00218 0 1229500 -515.00218 -515.00218 -4.5911299e-07 -7.6124348e-06 7.5098043e-06 -1.2747085e-06 -515.00218 0 1229600 -515.00218 -515.00218 -1.2367178e-08 -2.1841963e-08 6.0169213e-08 -7.5428783e-08 -515.00218 0 1229699 -515.00218 -515.00218 3.2363835e-08 1.6365728e-08 5.4613683e-08 2.6112095e-08 -515.00218 0 Loop time of 1.37658 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.001306059 -515.002176156 -515.002176156 Force two-norm initial, final = 0.480405 4.99999e-11 Force max component initial, final = 0.460403 4.32462e-11 Final line search alpha, max atom move = 1 4.32462e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1602 | 1.1602 | 1.1602 | 0.0 | 84.28 Neigh | 0.04889 | 0.04889 | 0.04889 | 0.0 | 3.55 Comm | 0.041326 | 0.041326 | 0.041326 | 0.0 | 3.00 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.09 Other | | 0.1248 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229699 -514.98753 -514.98753 122.35297 -7.0694627 34.561314 339.56706 -514.98753 0 1229700 -514.98754 -514.98754 -80.459479 -112.07422 -96.748075 -32.556139 -514.98754 0 1229800 -514.98782 -514.98782 -0.72669439 -3.7029979 2.2869307 -0.76401592 -514.98782 0 1229900 -514.98782 -514.98782 0.34991978 -0.89273511 1.3992517 0.54324273 -514.98782 0 1230000 -514.98782 -514.98782 0.15209843 -1.152789 0.39774729 1.211337 -514.98782 0 1230100 -514.98782 -514.98782 -0.26316823 -1.4064087 0.0097073623 0.60719666 -514.98782 0 1230200 -514.98782 -514.98782 -0.044652244 -0.060931466 -0.13787095 0.064845681 -514.98782 0 1230300 -514.98782 -514.98782 -0.034473481 -0.039811288 -0.024319664 -0.03928949 -514.98782 0 1230400 -514.98782 -514.98782 -0.0026609562 -0.0038928178 0.020006206 -0.024096257 -514.98782 0 1230500 -514.98782 -514.98782 4.8078149e-06 -4.9494968e-06 2.5131459e-05 -5.7585175e-06 -514.98782 0 1230600 -514.98782 -514.98782 -1.6828058e-08 -1.5317496e-08 -4.2754182e-08 7.5875048e-09 -514.98782 0 1230700 -514.98782 -514.98782 -1.0642109e-09 1.6896169e-09 9.8654667e-10 -5.8687962e-09 -514.98782 0 1230701 -514.98782 -514.98782 2.0148661e-09 1.7873919e-09 2.7224181e-09 1.5347883e-09 -514.98782 0 Loop time of 1.35549 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.987527923 -514.987818602 -514.987818602 Force two-norm initial, final = 0.278954 3.22149e-12 Force max component initial, final = 0.268891 2.15596e-12 Final line search alpha, max atom move = 1 2.15596e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1703 | 1.1703 | 1.1703 | 0.0 | 86.34 Neigh | 0.019006 | 0.019006 | 0.019006 | 0.0 | 1.40 Comm | 0.039622 | 0.039622 | 0.039622 | 0.0 | 2.92 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.09 Other | | 0.1251 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230701 -514.98649 -514.98649 20.384471 30.874736 3.4481037 26.830574 -514.98649 0 1230800 -514.9865 -514.9865 -1.5057758 -1.2338028 0.45915395 -3.7426785 -514.9865 0 1230900 -514.9865 -514.9865 -1.4919918 -1.8311285 -0.53897698 -2.1058698 -514.9865 0 1231000 -514.9865 -514.9865 -0.22345133 -0.30871661 0.30934276 -0.67098013 -514.9865 0 1231091 -514.9865 -514.9865 0.0012592889 0.0012682103 0.002753965 -0.00024430849 -514.9865 0 Loop time of 0.51071 on 1 procs for 390 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.986491679 -514.986503707 -514.986503707 Force two-norm initial, final = 0.0361359 3.9332e-06 Force max component initial, final = 0.0244507 2.18099e-06 Final line search alpha, max atom move = 1 2.18099e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44332 | 0.44332 | 0.44332 | 0.0 | 86.80 Neigh | 0.005393 | 0.005393 | 0.005393 | 0.0 | 1.06 Comm | 0.014738 | 0.014738 | 0.014738 | 0.0 | 2.89 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.08 Other | | 0.04677 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231091 -514.9976 -514.9976 0.82176351 123.62245 25.654705 -146.81187 -514.9976 0 1231100 -514.99769 -514.99769 -13.995553 8.6465945 -23.182841 -27.450412 -514.99769 0 1231200 -514.9977 -514.9977 0.09377281 0.71350766 -0.78448649 0.35229726 -514.9977 0 1231300 -514.9977 -514.9977 -0.21878749 -0.96405641 0.13263491 0.17505904 -514.9977 0 1231400 -514.9977 -514.9977 -9.8323062e-05 -0.0025005858 -0.0010450046 0.0032506212 -514.9977 0 1231494 -514.9977 -514.9977 -2.1514679e-08 1.9294381e-06 -3.2886561e-07 -1.6651166e-06 -514.9977 0 Loop time of 0.540185 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.997602949 -514.997696294 -514.997696294 Force two-norm initial, final = 0.160304 3.56406e-09 Force max component initial, final = 0.116267 1.52793e-09 Final line search alpha, max atom move = 1 1.52793e-09 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46253 | 0.46253 | 0.46253 | 0.0 | 85.62 Neigh | 0.010914 | 0.010914 | 0.010914 | 0.0 | 2.02 Comm | 0.016091 | 0.016091 | 0.016091 | 0.0 | 2.98 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.09 Other | | 0.05005 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231494 -515.02075 -515.02075 -50.241022 204.23152 6.569159 -361.52375 -515.02075 0 1231500 -515.02109 -515.02109 -89.953088 -102.49625 -154.46025 -12.902762 -515.02109 0 1231600 -515.02121 -515.02121 -7.2728936 -11.180621 -7.6520836 -2.9859758 -515.02121 0 1231700 -515.02121 -515.02121 -0.20180172 -0.20943122 -0.25645752 -0.13951644 -515.02121 0 1231800 -515.02121 -515.02121 -0.2744774 0.16075806 -0.20902526 -0.77516501 -515.02121 0 1231900 -515.02121 -515.02121 0.00035965393 -0.0041526259 0.0061330661 -0.00090147843 -515.02121 0 1231916 -515.02121 -515.02121 0.00021543467 0.00056850919 0.00049354794 -0.00041575312 -515.02121 0 Loop time of 0.606907 on 1 procs for 422 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.020750606 -515.021207263 -515.021207263 Force two-norm initial, final = 0.34304 1.35396e-06 Force max component initial, final = 0.286303 4.50163e-07 Final line search alpha, max atom move = 1 4.50163e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49859 | 0.49859 | 0.49859 | 0.0 | 82.15 Neigh | 0.035292 | 0.035292 | 0.035292 | 0.0 | 5.82 Comm | 0.01868 | 0.01868 | 0.01868 | 0.0 | 3.08 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.08 Other | | 0.05372 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231916 -515.05505 -515.05505 -84.927765 294.01767 -35.277763 -513.5232 -515.05505 0 1232000 -515.05606 -515.05606 -1.396651 8.3885261 -1.571676 -11.006803 -515.05606 0 1232100 -515.05606 -515.05606 -1.6347901 -0.19613093 -2.3800569 -2.3281824 -515.05606 0 1232200 -515.05606 -515.05606 -0.16010713 -0.047750315 -0.18456179 -0.24800928 -515.05606 0 1232300 -515.05606 -515.05606 0.0017454796 0.030457217 -0.01929468 -0.0059260979 -515.05606 0 1232400 -515.05606 -515.05606 4.0895657e-05 0.00039683918 -0.00035969604 8.5543837e-05 -515.05606 0 1232500 -515.05606 -515.05606 -8.4026153e-07 -7.2725233e-07 -9.055442e-07 -8.8798806e-07 -515.05606 0 1232542 -515.05606 -515.05606 2.9666258e-09 1.7905935e-08 -3.8060091e-08 2.9054034e-08 -515.05606 0 Loop time of 0.83078 on 1 procs for 626 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.055045495 -515.056063183 -515.056063183 Force two-norm initial, final = 0.49146 4.19093e-11 Force max component initial, final = 0.406654 3.01377e-11 Final line search alpha, max atom move = 1 3.01377e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7103 | 0.7103 | 0.7103 | 0.0 | 85.50 Neigh | 0.019951 | 0.019951 | 0.019951 | 0.0 | 2.40 Comm | 0.024528 | 0.024528 | 0.024528 | 0.0 | 2.95 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.09 Other | | 0.07512 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232542 -515.10126 -515.10126 -234.91945 224.23426 -168.35446 -760.63817 -515.10126 0 1232600 -515.10322 -515.10322 -51.082989 0.66111306 -35.321327 -118.58875 -515.10322 0 1232700 -515.10328 -515.10328 1.1279567 -0.64873031 1.616605 2.4159955 -515.10328 0 1232800 -515.10328 -515.10328 -1.07418 -0.6077787 -2.7249345 0.11017306 -515.10328 0 1232900 -515.10328 -515.10328 -1.2429368 -2.439509 0.56259751 -1.851899 -515.10328 0 1233000 -515.10328 -515.10328 0.060922435 0.0098688191 0.14385321 0.029045275 -515.10328 0 1233100 -515.10328 -515.10328 0.017068892 0.028847712 -0.028842898 0.051201863 -515.10328 0 1233200 -515.10328 -515.10328 -0.00074947158 -0.00052546148 -0.00058532172 -0.0011376316 -515.10328 0 1233300 -515.10328 -515.10328 0.00011992082 0.00012890254 0.00013579252 9.506739e-05 -515.10328 0 1233400 -515.10328 -515.10328 1.7148834e-07 1.6168106e-07 1.0125576e-07 2.515282e-07 -515.10328 0 1233474 -515.10328 -515.10328 3.9346911e-08 3.8487003e-08 6.5045863e-08 1.4507868e-08 -515.10328 0 Loop time of 1.28925 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.101260266 -515.10328258 -515.10328258 Force two-norm initial, final = 0.67228 6.34197e-11 Force max component initial, final = 0.602288 5.1498e-11 Final line search alpha, max atom move = 1 5.1498e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0927 | 1.0927 | 1.0927 | 0.0 | 84.76 Neigh | 0.039466 | 0.039466 | 0.039466 | 0.0 | 3.06 Comm | 0.038646 | 0.038646 | 0.038646 | 0.0 | 3.00 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.09 Other | | 0.1171 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233474 -515.16085 -515.16085 -314.28105 227.36486 -176.57142 -993.63659 -515.16085 0 1233500 -515.16376 -515.16376 12.625275 -8.56939 32.523806 13.92141 -515.16376 0 1233600 -515.16411 -515.16411 -23.143993 4.3837203 -34.958118 -38.857581 -515.16411 0 1233700 -515.16411 -515.16411 0.36962751 -1.5707893 3.2945286 -0.6148568 -515.16411 0 1233800 -515.16412 -515.16412 -0.17895539 0.095326025 -0.11224166 -0.51995053 -515.16412 0 1233900 -515.16412 -515.16412 0.46538191 0.52845871 0.96956705 -0.10188003 -515.16412 0 1234000 -515.16412 -515.16412 -0.010516232 -0.046238252 -0.036922883 0.051612438 -515.16412 0 1234100 -515.16412 -515.16412 0.0001623459 0.0016394962 0.00051873588 -0.0016711943 -515.16412 0 1234154 -515.16412 -515.16412 -0.00018326737 -8.2646386e-05 -0.00047387293 6.7172153e-06 -515.16412 0 Loop time of 0.961068 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.160845848 -515.164115389 -515.164115389 Force two-norm initial, final = 0.854092 7.06287e-07 Force max component initial, final = 0.786624 3.75072e-07 Final line search alpha, max atom move = 1 3.75072e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79778 | 0.79778 | 0.79778 | 0.0 | 83.01 Neigh | 0.049942 | 0.049942 | 0.049942 | 0.0 | 5.20 Comm | 0.029227 | 0.029227 | 0.029227 | 0.0 | 3.04 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.09 Other | | 0.08314 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234154 -515.23318 -515.23318 -373.85192 183.50158 -146.28236 -1158.775 -515.23318 0 1234200 -515.23756 -515.23756 -30.171101 -8.3543231 -36.08869 -46.07029 -515.23756 0 1234300 -515.23773 -515.23773 -3.1989495 -5.8350665 -5.462006 1.7002241 -515.23773 0 1234400 -515.23773 -515.23773 -0.95682084 6.7597312 -4.9159466 -4.7142471 -515.23773 0 1234500 -515.23773 -515.23773 1.6054368 0.20264003 2.5354252 2.0782451 -515.23773 0 1234600 -515.23773 -515.23773 -0.16060847 -0.50012402 -0.0080496117 0.026348218 -515.23773 0 1234700 -515.23773 -515.23773 0.015606064 0.0077143235 0.0092521673 0.029851703 -515.23773 0 1234706 -515.23773 -515.23773 0.042022328 -0.021790103 0.058205361 0.089651725 -515.23773 0 Loop time of 0.784136 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.233182575 -515.237732182 -515.237732182 Force two-norm initial, final = 0.976622 9.00786e-05 Force max component initial, final = 0.917112 7.09593e-05 Final line search alpha, max atom move = 1 7.09593e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65398 | 0.65398 | 0.65398 | 0.0 | 83.40 Neigh | 0.037882 | 0.037882 | 0.037882 | 0.0 | 4.83 Comm | 0.023414 | 0.023414 | 0.023414 | 0.0 | 2.99 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.08 Other | | 0.06808 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234706 -515.31861 -515.31861 -438.28087 143.18773 -127.77936 -1330.251 -515.31861 0 1234800 -515.3241 -515.3241 5.8013857 11.203664 9.9987744 -3.798281 -515.3241 0 1234900 -515.32412 -515.32412 -0.34362072 -1.7591166 0.42786106 0.30039339 -515.32412 0 1235000 -515.32412 -515.32412 0.64133665 0.34428617 -0.10219649 1.6819203 -515.32412 0 1235100 -515.32412 -515.32412 -1.6567263 -0.69491856 -5.0546759 0.77941559 -515.32412 0 1235200 -515.32412 -515.32412 -0.24586988 -0.44497091 0.2062512 -0.49888993 -515.32412 0 1235300 -515.32412 -515.32412 -0.028715658 -0.018095715 -0.059147951 -0.008903308 -515.32412 0 1235400 -515.32412 -515.32412 -0.058380281 -0.031588532 -0.10434713 -0.039205184 -515.32412 0 1235500 -515.32412 -515.32412 2.3533144e-05 2.7725935e-05 2.7818861e-05 1.5054637e-05 -515.32412 0 1235600 -515.32412 -515.32412 -6.8384563e-09 2.0684124e-09 -1.6270753e-09 -2.0956706e-08 -515.32412 0 1235700 -515.32412 -515.32412 2.5018999e-08 2.2585165e-08 3.9075848e-08 1.3395984e-08 -515.32412 0 1235705 -515.32412 -515.32412 -2.5835472e-08 -4.0158812e-08 -2.4863773e-08 -1.2483831e-08 -515.32412 0 Loop time of 1.36201 on 1 procs for 999 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.318613827 -515.324124765 -515.324124765 Force two-norm initial, final = 1.10707 3.88718e-11 Force max component initial, final = 1.05246 3.17572e-11 Final line search alpha, max atom move = 1 3.17572e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1485 | 1.1485 | 1.1485 | 0.0 | 84.33 Neigh | 0.051353 | 0.051353 | 0.051353 | 0.0 | 3.77 Comm | 0.040452 | 0.040452 | 0.040452 | 0.0 | 2.97 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.08 Other | | 0.1203 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235705 -515.41371 -515.41371 -423.9258 189.3622 -104.46163 -1356.678 -515.41371 0 1235800 -515.41945 -515.41945 0.71889229 0.17941943 2.2329146 -0.25565717 -515.41945 0 1235900 -515.41946 -515.41946 -0.1620426 -0.52614862 -0.13773358 0.1777544 -515.41946 0 1236000 -515.41946 -515.41946 0.13532504 0.19967597 0.070012488 0.13628667 -515.41946 0 1236100 -515.41946 -515.41946 -0.00027061565 0.0016401738 0.0024682587 -0.0049202794 -515.41946 0 1236200 -515.41946 -515.41946 -4.0693563e-07 -4.1157908e-06 2.5887819e-06 3.0620198e-07 -515.41946 0 1236300 -515.41946 -515.41946 -7.2292477e-09 2.3974924e-08 -2.6503342e-08 -1.9159325e-08 -515.41946 0 1236400 -515.41946 -515.41946 1.340137e-08 1.1093801e-08 1.9542474e-08 9.5678346e-09 -515.41946 0 1236473 -515.41946 -515.41946 -1.3216855e-09 -1.8408344e-09 -1.1818585e-09 -9.423636e-10 -515.41946 0 Loop time of 1.08139 on 1 procs for 768 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.413706827 -515.4194607 -515.4194607 Force two-norm initial, final = 1.13166 3.11154e-12 Force max component initial, final = 1.07297 1.45515e-12 Final line search alpha, max atom move = 1 1.45515e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9231 | 0.9231 | 0.9231 | 0.0 | 85.36 Neigh | 0.028193 | 0.028193 | 0.028193 | 0.0 | 2.61 Comm | 0.031619 | 0.031619 | 0.031619 | 0.0 | 2.92 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.09 Other | | 0.09732 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236473 -515.51249 -515.51249 -370.3564 177.97942 -56.815741 -1232.2329 -515.51249 0 1236500 -515.517 -515.517 -100.05904 -127.40286 -64.384117 -108.39014 -515.517 0 1236600 -515.5175 -515.5175 -1.8718309 -2.2666281 -4.6087888 1.2599242 -515.5175 0 1236700 -515.51753 -515.51753 2.5152697 -0.18816394 1.8807487 5.8532243 -515.51753 0 1236800 -515.51753 -515.51753 0.70623691 0.66092577 1.5699156 -0.11213065 -515.51753 0 1236900 -515.51753 -515.51753 0.00041058761 0.0070094221 -0.0052041326 -0.00057352674 -515.51753 0 1237000 -515.51753 -515.51753 1.2552635e-05 -8.0319812e-06 5.9052444e-06 3.9784641e-05 -515.51753 0 1237100 -515.51753 -515.51753 1.6647064e-06 1.8676422e-06 2.0807708e-06 1.0457062e-06 -515.51753 0 1237107 -515.51753 -515.51753 -3.2138197e-08 -5.3126529e-07 1.6535533e-07 2.6949537e-07 -515.51753 0 Loop time of 0.887835 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.51248764 -515.517531055 -515.517531055 Force two-norm initial, final = 1.03108 7.86535e-10 Force max component initial, final = 0.974196 4.19828e-10 Final line search alpha, max atom move = 1 4.19828e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73842 | 0.73842 | 0.73842 | 0.0 | 83.17 Neigh | 0.045089 | 0.045089 | 0.045089 | 0.0 | 5.08 Comm | 0.026457 | 0.026457 | 0.026457 | 0.0 | 2.98 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.08 Other | | 0.07697 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237107 -515.60569 -515.60569 -293.49512 231.27468 -49.62175 -1062.1383 -515.60569 0 1237200 -515.60946 -515.60946 -9.5235766 -4.2462352 -15.802239 -8.5222557 -515.60946 0 1237300 -515.60947 -515.60947 0.035856257 2.0132076 -1.8038723 -0.10176655 -515.60947 0 1237400 -515.60947 -515.60947 -2.180016 -0.38293341 -5.5658125 -0.59130225 -515.60947 0 1237500 -515.60947 -515.60947 0.02028868 0.048183516 0.013097891 -0.00041536839 -515.60947 0 1237600 -515.60947 -515.60947 0.019035849 0.0018107707 0.025283678 0.030013099 -515.60947 0 1237700 -515.60947 -515.60947 -0.0007143253 -0.0012430962 -0.00065680817 -0.00024307151 -515.60947 0 1237800 -515.60947 -515.60947 4.1542633e-07 3.1749598e-07 4.5999452e-07 4.687885e-07 -515.60947 0 1237900 -515.60947 -515.60947 -1.4124351e-07 -2.7191548e-08 -7.88016e-08 -3.1773738e-07 -515.60947 0 1237936 -515.60947 -515.60947 9.5973391e-09 1.9719665e-08 -2.2375996e-09 1.1309952e-08 -515.60947 0 Loop time of 1.1732 on 1 procs for 829 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.605686091 -515.609467209 -515.609467209 Force two-norm initial, final = 0.90015 1.9945e-11 Force max component initial, final = 0.839462 1.5579e-11 Final line search alpha, max atom move = 1 1.5579e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99328 | 0.99328 | 0.99328 | 0.0 | 84.66 Neigh | 0.040442 | 0.040442 | 0.040442 | 0.0 | 3.45 Comm | 0.034223 | 0.034223 | 0.034223 | 0.0 | 2.92 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.09 Other | | 0.104 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237936 -515.68161 -515.68161 -303.90179 74.151747 -93.777281 -892.07983 -515.68161 0 1238000 -515.68401 -515.68401 -10.367944 -20.368269 -20.159247 9.4236844 -515.68401 0 1238100 -515.68406 -515.68406 3.7358778 5.4168349 -0.03363837 5.8244368 -515.68406 0 1238200 -515.68406 -515.68406 -1.0417845 0.95148519 -2.2980836 -1.7787549 -515.68406 0 1238300 -515.68406 -515.68406 -1.3972055 -2.1644607 -0.78727568 -1.2398803 -515.68406 0 1238400 -515.68406 -515.68406 0.080766561 0.151238 -0.017914795 0.10897647 -515.68406 0 1238500 -515.68406 -515.68406 -0.0044989808 0.038378536 -0.034671814 -0.017203665 -515.68406 0 1238600 -515.68406 -515.68406 -0.035474808 -0.033470906 -0.033631197 -0.039322322 -515.68406 0 1238700 -515.68406 -515.68406 -0.00033321831 -0.00010317209 -0.00057749783 -0.00031898502 -515.68406 0 1238800 -515.68406 -515.68406 -1.7845263e-05 -1.1454588e-05 -2.5071303e-05 -1.7009897e-05 -515.68406 0 1238900 -515.68406 -515.68406 5.6751403e-09 7.2940065e-09 5.0056986e-09 4.7257157e-09 -515.68406 0 1238970 -515.68406 -515.68406 5.5288364e-09 1.3014945e-08 -5.3013863e-09 8.8729502e-09 -515.68406 0 Loop time of 1.42636 on 1 procs for 1034 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.681612706 -515.684059635 -515.684059635 Force two-norm initial, final = 0.741856 1.44125e-11 Force max component initial, final = 0.70489 1.02805e-11 Final line search alpha, max atom move = 1 1.02805e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2218 | 1.2218 | 1.2218 | 0.0 | 85.66 Neigh | 0.033692 | 0.033692 | 0.033692 | 0.0 | 2.36 Comm | 0.041523 | 0.041523 | 0.041523 | 0.0 | 2.91 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.08 Other | | 0.1279 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238970 -515.73011 -515.73011 -193.2715 17.574203 -32.84532 -564.54337 -515.73011 0 1239000 -515.73098 -515.73098 -10.754238 14.964285 -77.673662 30.446662 -515.73098 0 1239100 -515.73105 -515.73105 3.1755729 0.10375546 2.1091775 7.3137858 -515.73105 0 1239200 -515.73105 -515.73105 0.45081532 0.63413846 0.091395978 0.62691151 -515.73105 0 1239300 -515.73105 -515.73105 0.080152992 0.062522274 0.17869416 -0.00075746171 -515.73105 0 1239400 -515.73105 -515.73105 -0.0037176664 -0.0054799744 -0.0031858403 -0.0024871847 -515.73105 0 1239500 -515.73105 -515.73105 0.00083337549 5.3036285e-05 0.001290281 0.0011568092 -515.73105 0 1239504 -515.73105 -515.73105 -5.9985962e-05 -0.00013885231 -7.9307885e-05 3.8202309e-05 -515.73105 0 Loop time of 0.755245 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.730112476 -515.731054445 -515.731054445 Force two-norm initial, final = 0.464754 2.12899e-07 Force max component initial, final = 0.445985 1.0967e-07 Final line search alpha, max atom move = 1 1.0967e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62915 | 0.62915 | 0.62915 | 0.0 | 83.30 Neigh | 0.036543 | 0.036543 | 0.036543 | 0.0 | 4.84 Comm | 0.022568 | 0.022568 | 0.022568 | 0.0 | 2.99 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.08 Other | | 0.06622 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239504 -515.74507 -515.74507 2.0344945 40.04246 51.028216 -84.967193 -515.74507 0 1239600 -515.74514 -515.74514 -0.23935225 0.10056007 -3.7224273 2.9038105 -515.74514 0 1239700 -515.74515 -515.74515 0.23464019 0.21136439 0.16376816 0.32878801 -515.74515 0 1239800 -515.74515 -515.74515 0.013148033 0.030227821 -0.00093964511 0.010155924 -515.74515 0 1239900 -515.74515 -515.74515 0.00048971959 -0.0040682728 -0.0056027793 0.011140211 -515.74515 0 1240000 -515.74515 -515.74515 -0.00023045919 -0.00025281015 -0.00023032503 -0.00020824239 -515.74515 0 1240100 -515.74515 -515.74515 -3.8307444e-08 -5.6917648e-07 -8.9661251e-07 1.3508667e-06 -515.74515 0 1240200 -515.74515 -515.74515 9.1249314e-10 -3.1725995e-09 -7.2776964e-10 6.6378486e-09 -515.74515 0 1240300 -515.74515 -515.74515 -4.4766559e-09 -5.1757295e-09 -1.7370542e-09 -6.5171839e-09 -515.74515 0 1240345 -515.74515 -515.74515 2.9473155e-10 1.2203066e-09 -6.3138376e-10 2.9527181e-10 -515.74515 0 Loop time of 1.13688 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.745070172 -515.745148321 -515.745148321 Force two-norm initial, final = 0.0917651 2.20356e-12 Force max component initial, final = 0.0671144 9.63884e-13 Final line search alpha, max atom move = 1 9.63884e-13 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98183 | 0.98183 | 0.98183 | 0.0 | 86.36 Neigh | 0.018642 | 0.018642 | 0.018642 | 0.0 | 1.64 Comm | 0.03273 | 0.03273 | 0.03273 | 0.0 | 2.88 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.09 Other | | 0.1025 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240345 -515.72617 -515.72617 137.89446 -33.929091 133.86209 313.75038 -515.72617 0 1240400 -515.72656 -515.72656 -1.3213323 -32.878967 -14.441803 43.356773 -515.72656 0 1240500 -515.72657 -515.72657 -2.0508184 -1.7399794 -2.4844894 -1.9279864 -515.72657 0 1240600 -515.72657 -515.72657 -1.8222914 -1.6401046 -2.0598041 -1.7669656 -515.72657 0 1240700 -515.72657 -515.72657 0.12358102 0.10533672 0.13129096 0.13411537 -515.72657 0 1240800 -515.72657 -515.72657 -0.094621661 -0.15962493 -0.11620633 -0.0080337245 -515.72657 0 1240900 -515.72657 -515.72657 -0.018524308 0.025420156 0.095836078 -0.17682916 -515.72657 0 1241000 -515.72657 -515.72657 0.06289036 0.044996463 0.073660277 0.070014341 -515.72657 0 1241100 -515.72657 -515.72657 -3.8520383e-05 0.0011905075 -0.0011995751 -0.00010649358 -515.72657 0 1241200 -515.72657 -515.72657 -7.4256771e-07 1.8149817e-06 -1.3892133e-07 -3.9037635e-06 -515.72657 0 1241300 -515.72657 -515.72657 1.6379878e-08 2.0682592e-08 8.6341014e-09 1.982294e-08 -515.72657 0 1241350 -515.72657 -515.72657 1.0234212e-08 1.0734583e-08 4.6313077e-08 -2.6345024e-08 -515.72657 0 Loop time of 1.38928 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.726172659 -515.726571756 -515.726571756 Force two-norm initial, final = 0.286068 4.51017e-11 Force max component initial, final = 0.247826 3.65832e-11 Final line search alpha, max atom move = 1 3.65832e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1987 | 1.1987 | 1.1987 | 0.0 | 86.28 Neigh | 0.023571 | 0.023571 | 0.023571 | 0.0 | 1.70 Comm | 0.040024 | 0.040024 | 0.040024 | 0.0 | 2.88 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.09 Other | | 0.1255 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241350 -515.67813 -515.67813 169.58436 -198.86396 153.65832 553.95874 -515.67813 0 1241400 -515.67941 -515.67941 -23.678201 -24.693882 29.774475 -76.115196 -515.67941 0 1241500 -515.67944 -515.67944 0.055996088 1.9233875 -0.11996221 -1.6354371 -515.67944 0 1241600 -515.67944 -515.67944 0.0048783085 -0.063045754 0.15120842 -0.073527741 -515.67944 0 1241700 -515.67944 -515.67944 0.042979852 -0.21778479 0.55960184 -0.2128775 -515.67944 0 1241800 -515.67944 -515.67944 3.3792089e-05 0.00011778487 0.00010249321 -0.00011890182 -515.67944 0 1241834 -515.67944 -515.67944 0.00013054107 -0.00091730015 0.00094024837 0.00036867499 -515.67944 0 Loop time of 0.6796 on 1 procs for 484 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678130067 -515.679441108 -515.679441108 Force two-norm initial, final = 0.510443 1.08165e-06 Force max component initial, final = 0.437602 7.42785e-07 Final line search alpha, max atom move = 1 7.42785e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57065 | 0.57065 | 0.57065 | 0.0 | 83.97 Neigh | 0.028359 | 0.028359 | 0.028359 | 0.0 | 4.17 Comm | 0.020355 | 0.020355 | 0.020355 | 0.0 | 3.00 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.08 Other | | 0.05955 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241834 -515.61007 -515.61007 131.96965 -444.91582 108.34338 732.48139 -515.61007 0 1241900 -515.6123 -515.6123 -7.151998 -10.742599 -3.5875649 -7.1258296 -515.6123 0 1242000 -515.61233 -515.61233 0.10091022 0.062834817 0.11846583 0.12143003 -515.61233 0 1242100 -515.61233 -515.61233 0.24790647 0.25537839 0.11666198 0.37167905 -515.61233 0 1242200 -515.61233 -515.61233 -0.014948766 0.16930216 0.12791745 -0.34206591 -515.61233 0 1242300 -515.61233 -515.61233 1.4108531e-05 4.9589573e-05 -2.8165371e-05 2.0901392e-05 -515.61233 0 1242400 -515.61233 -515.61233 -4.3215688e-08 -1.2911155e-07 -5.7005738e-08 5.6470223e-08 -515.61233 0 1242500 -515.61233 -515.61233 -9.8725765e-09 2.3559326e-08 -1.5435527e-08 -3.7741528e-08 -515.61233 0 1242507 -515.61233 -515.61233 3.2773023e-09 2.6991101e-09 4.4279903e-09 2.7048065e-09 -515.61233 0 Loop time of 0.950061 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.610074006 -515.612334504 -515.612334504 Force two-norm initial, final = 0.719088 5.58675e-12 Force max component initial, final = 0.578698 3.49845e-12 Final line search alpha, max atom move = 1 3.49845e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79069 | 0.79069 | 0.79069 | 0.0 | 83.22 Neigh | 0.046602 | 0.046602 | 0.046602 | 0.0 | 4.91 Comm | 0.028583 | 0.028583 | 0.028583 | 0.0 | 3.01 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.08 Other | | 0.08324 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242507 -515.53105 -515.53105 170.9043 -502.55161 121.50491 893.75959 -515.53105 0 1242600 -515.53409 -515.53409 -3.006706 -7.7277202 -6.3749678 5.0825699 -515.53409 0 1242700 -515.5341 -515.5341 1.3075823 2.2684318 -1.5249869 3.1793021 -515.5341 0 1242800 -515.5341 -515.5341 0.088749297 0.01864793 0.18232849 0.065271469 -515.5341 0 1242900 -515.53411 -515.53411 0.0037495965 -0.028251669 0.043946949 -0.0044464904 -515.53411 0 1243000 -515.53411 -515.53411 1.7556754e-05 -2.5169242e-06 3.6104006e-07 5.4826145e-05 -515.53411 0 1243014 -515.53411 -515.53411 1.2870263e-05 1.5315986e-05 7.5661666e-06 1.5728635e-05 -515.53411 0 Loop time of 0.739651 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.531045355 -515.534105002 -515.534105002 Force two-norm initial, final = 0.856976 3.55714e-08 Force max component initial, final = 0.7062 1.2426e-08 Final line search alpha, max atom move = 1 1.2426e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61533 | 0.61533 | 0.61533 | 0.0 | 83.19 Neigh | 0.035949 | 0.035949 | 0.035949 | 0.0 | 4.86 Comm | 0.022233 | 0.022233 | 0.022233 | 0.0 | 3.01 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.08 Other | | 0.0654 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25121 ave 25121 max 25121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25121 Ave neighs/atom = 216.56 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243014 -515.44969 -515.44969 256.31428 -379.25177 152.36769 995.82693 -515.44969 0 1243100 -515.45313 -515.45313 46.881176 45.067123 49.067969 46.508437 -515.45313 0 1243200 -515.45316 -515.45316 -0.23564595 1.9135322 -3.8040657 1.1835957 -515.45316 0 1243300 -515.45316 -515.45316 0.77813304 -0.2730904 1.3342906 1.2731989 -515.45316 0 1243400 -515.45316 -515.45316 -1.1842374 -0.9306208 -1.7972888 -0.82480262 -515.45316 0 1243500 -515.45316 -515.45316 0.011826579 0.020209461 0.014265673 0.0010046039 -515.45316 0 1243600 -515.45316 -515.45316 0.0058692803 0.0031670384 0.0068470193 0.0075937832 -515.45316 0 1243700 -515.45316 -515.45316 -0.00018569834 -0.00091946879 -0.00046631248 0.00082868624 -515.45316 0 1243780 -515.45316 -515.45316 -6.6559148e-09 -4.9533826e-08 3.4531834e-08 -4.9657527e-09 -515.45316 0 Loop time of 1.06623 on 1 procs for 766 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.449692196 -515.453156371 -515.453156371 Force two-norm initial, final = 0.894748 2.41756e-10 Force max component initial, final = 0.786968 5.15435e-11 Final line search alpha, max atom move = 0.5 2.57717e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90474 | 0.90474 | 0.90474 | 0.0 | 84.85 Neigh | 0.034473 | 0.034473 | 0.034473 | 0.0 | 3.23 Comm | 0.031314 | 0.031314 | 0.031314 | 0.0 | 2.94 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.09 Other | | 0.09461 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243780 -515.37337 -515.37337 280.51354 -325.82465 169.9439 997.42137 -515.37337 0 1243800 -515.37629 -515.37629 25.220731 21.982649 27.934864 25.74468 -515.37629 0 1243900 -515.37664 -515.37664 -0.63921394 -0.49180547 -0.094057471 -1.3317789 -515.37664 0 1244000 -515.37664 -515.37664 -0.51991762 0.29379158 -1.0710522 -0.78249227 -515.37664 0 1244100 -515.37664 -515.37664 0.63804417 0.70115479 0.68362677 0.52935096 -515.37664 0 1244200 -515.37664 -515.37664 0.60596537 0.66425814 0.68959783 0.46404013 -515.37664 0 1244300 -515.37664 -515.37664 0.00023729484 0.0012567016 0.0015943653 -0.0021391824 -515.37664 0 1244400 -515.37664 -515.37664 -0.0001858179 -0.00030626327 -3.6803905e-05 -0.00021438651 -515.37664 0 1244500 -515.37664 -515.37664 2.9861667e-06 -6.7630332e-06 5.1792117e-06 1.0542322e-05 -515.37664 0 1244600 -515.37664 -515.37664 -1.9742184e-08 -1.8895414e-08 2.9054516e-09 -4.323659e-08 -515.37664 0 1244700 -515.37664 -515.37664 2.6321393e-09 -2.9099364e-09 3.7497761e-09 7.0565782e-09 -515.37664 0 1244712 -515.37664 -515.37664 1.894033e-10 -2.2213435e-09 2.7794901e-09 1.0063308e-11 -515.37664 0 Loop time of 1.27591 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.373366047 -515.37664034 -515.37664034 Force two-norm initial, final = 0.881394 3.22657e-12 Force max component initial, final = 0.788393 2.19736e-12 Final line search alpha, max atom move = 1 2.19736e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0858 | 1.0858 | 1.0858 | 0.0 | 85.10 Neigh | 0.036289 | 0.036289 | 0.036289 | 0.0 | 2.84 Comm | 0.037591 | 0.037591 | 0.037591 | 0.0 | 2.95 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.08 Other | | 0.115 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244712 -515.30545 -515.30545 247.135 -367.68674 189.91658 919.17518 -515.30545 0 1244800 -515.30805 -515.30805 26.237131 -3.0773757 21.636235 60.152534 -515.30805 0 1244900 -515.30808 -515.30808 -3.0834858 -8.7791872 -2.4395268 1.9682564 -515.30808 0 1245000 -515.30808 -515.30808 -0.078558444 1.0365571 -0.60980931 -0.66242316 -515.30808 0 1245100 -515.30808 -515.30808 1.2099278 1.0095798 1.2275825 1.3926212 -515.30808 0 1245200 -515.30808 -515.30808 -0.032458482 -0.1502792 0.11098849 -0.058084741 -515.30808 0 1245300 -515.30808 -515.30808 -0.011103534 -0.05515213 0.041045304 -0.019203775 -515.30808 0 1245400 -515.30808 -515.30808 0.00081490365 0.0028876508 -0.0011919132 0.00074897336 -515.30808 0 1245500 -515.30808 -515.30808 2.312359e-05 -2.3003578e-05 7.2490599e-05 1.9883748e-05 -515.30808 0 1245600 -515.30808 -515.30808 -2.7879928e-07 -4.2475549e-07 -6.8861782e-08 -3.4278056e-07 -515.30808 0 1245646 -515.30808 -515.30808 1.4486122e-08 2.2122287e-08 -9.666109e-10 2.2302691e-08 -515.30808 0 Loop time of 1.31577 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.305453154 -515.308081659 -515.308081659 Force two-norm initial, final = 0.830829 2.71686e-11 Force max component initial, final = 0.726714 1.76313e-11 Final line search alpha, max atom move = 1 1.76313e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.104 | 1.104 | 1.104 | 0.0 | 83.90 Neigh | 0.053384 | 0.053384 | 0.053384 | 0.0 | 4.06 Comm | 0.03953 | 0.03953 | 0.03953 | 0.0 | 3.00 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.09 Other | | 0.1174 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245646 -515.24838 -515.24838 263.8567 -230.31031 205.13766 816.74276 -515.24838 0 1245700 -515.25027 -515.25027 -42.149835 -80.232643 9.6759062 -55.892768 -515.25027 0 1245800 -515.25033 -515.25033 4.0217055 4.0869763 2.0744471 5.9036931 -515.25033 0 1245900 -515.25033 -515.25033 -0.53728647 -0.12581647 -0.75384361 -0.73219934 -515.25033 0 1246000 -515.25033 -515.25033 -0.16445137 -0.12923904 -0.19030054 -0.17381453 -515.25033 0 1246100 -515.25033 -515.25033 0.11383678 0.056343959 0.13306821 0.15209818 -515.25033 0 1246200 -515.25033 -515.25033 0.00020521744 8.1892343e-05 0.00045268959 8.1070401e-05 -515.25033 0 1246300 -515.25033 -515.25033 1.6824351e-05 2.7545936e-05 1.4335522e-05 8.5915947e-06 -515.25033 0 1246400 -515.25033 -515.25033 -1.7123445e-07 -1.8812469e-07 -2.6718138e-07 -5.8397298e-08 -515.25033 0 1246500 -515.25033 -515.25033 -9.0190016e-09 -3.084041e-09 7.3248233e-09 -3.1297787e-08 -515.25033 0 1246527 -515.25033 -515.25033 -7.1701419e-11 2.3090523e-09 -3.0436682e-09 5.1951165e-10 -515.25033 0 Loop time of 1.19545 on 1 procs for 881 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.248381767 -515.250326138 -515.250326138 Force two-norm initial, final = 0.718091 3.48991e-12 Force max component initial, final = 0.645862 2.40721e-12 Final line search alpha, max atom move = 1 2.40721e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0229 | 1.0229 | 1.0229 | 0.0 | 85.56 Neigh | 0.030177 | 0.030177 | 0.030177 | 0.0 | 2.52 Comm | 0.035012 | 0.035012 | 0.035012 | 0.0 | 2.93 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.08 Other | | 0.1062 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246527 -515.20488 -515.20488 231.44402 -115.63588 140.19336 669.77458 -515.20488 0 1246600 -515.20605 -515.20605 -12.234982 -10.773437 -6.5276688 -19.403839 -515.20605 0 1246700 -515.20607 -515.20607 -0.067730596 -0.56654419 1.4645374 -1.101185 -515.20607 0 1246800 -515.20607 -515.20607 0.083179237 -0.64176703 0.060191355 0.83111339 -515.20607 0 1246886 -515.20607 -515.20607 -0.0029979654 -0.0029091381 -0.0038649483 -0.0022198096 -515.20607 0 Loop time of 0.52538 on 1 procs for 359 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.204876599 -515.206072762 -515.206072762 Force two-norm initial, final = 0.568878 7.29608e-06 Force max component initial, final = 0.529756 3.05742e-06 Final line search alpha, max atom move = 1 3.05742e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42288 | 0.42288 | 0.42288 | 0.0 | 80.49 Neigh | 0.040761 | 0.040761 | 0.040761 | 0.0 | 7.76 Comm | 0.016468 | 0.016468 | 0.016468 | 0.0 | 3.13 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.08 Other | | 0.04477 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246886 -515.17654 -515.17654 211.30353 5.089719 115.90954 512.91133 -515.17654 0 1246900 -515.17702 -515.17702 -133.70254 38.573972 -199.32806 -240.35352 -515.17702 0 1247000 -515.17713 -515.17713 0.6813567 -0.81790142 -6.5523889 9.4143604 -515.17713 0 1247100 -515.17713 -515.17713 0.39001882 1.1646107 1.135015 -1.1295693 -515.17713 0 1247200 -515.17713 -515.17713 0.15266979 0.17343865 0.28381916 0.00075157328 -515.17713 0 1247300 -515.17713 -515.17713 -0.076054705 -0.092601234 -0.062123079 -0.073439803 -515.17713 0 1247390 -515.17713 -515.17713 -0.029091296 -0.044056077 -0.028356567 -0.014861246 -515.17713 0 Loop time of 0.699544 on 1 procs for 504 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.176535538 -515.177134856 -515.177134856 Force two-norm initial, final = 0.427682 5.36651e-05 Force max component initial, final = 0.405764 3.48589e-05 Final line search alpha, max atom move = 1 3.48589e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59009 | 0.59009 | 0.59009 | 0.0 | 84.35 Neigh | 0.025311 | 0.025311 | 0.025311 | 0.0 | 3.62 Comm | 0.020805 | 0.020805 | 0.020805 | 0.0 | 2.97 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.08 Other | | 0.06265 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247390 -515.16348 -515.16348 155.30429 63.928407 62.435268 339.54918 -515.16348 0 1247400 -515.1636 -515.1636 -56.664905 -25.124101 -65.634775 -79.23584 -515.1636 0 1247500 -515.16366 -515.16366 -1.9841686 6.5900627 -6.5447862 -5.9977821 -515.16366 0 1247600 -515.16367 -515.16367 0.028592657 -0.46930176 0.16705268 0.38802705 -515.16367 0 1247644 -515.16367 -515.16367 -0.0064705022 -0.0013955236 -0.024838411 0.0068224278 -515.16367 0 Loop time of 0.380323 on 1 procs for 254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.163475198 -515.163665391 -515.163665391 Force two-norm initial, final = 0.281721 2.98382e-05 Force max component initial, final = 0.268661 1.96551e-05 Final line search alpha, max atom move = 1 1.96551e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30584 | 0.30584 | 0.30584 | 0.0 | 80.42 Neigh | 0.029695 | 0.029695 | 0.029695 | 0.0 | 7.81 Comm | 0.011879 | 0.011879 | 0.011879 | 0.0 | 3.12 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.08 Other | | 0.03251 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247644 -515.16488 -515.16488 136.47832 173.26175 64.73522 171.43798 -515.16488 0 1247700 -515.16492 -515.16492 -2.1947663 0.86469962 -2.4724701 -4.9765284 -515.16492 0 1247800 -515.16493 -515.16493 -1.0930791 0.33808438 -0.65133962 -2.9659819 -515.16493 0 1247900 -515.16493 -515.16493 -0.33878758 -0.94162642 -1.4031475 1.3284111 -515.16493 0 1248000 -515.16493 -515.16493 -0.12268513 0.34217295 -1.4574803 0.74725197 -515.16493 0 1248100 -515.16493 -515.16493 -0.064516606 -0.24249328 0.0095398653 0.039403599 -515.16493 0 1248200 -515.16493 -515.16493 -0.010734719 -0.012083835 -0.0078522523 -0.012268069 -515.16493 0 1248300 -515.16493 -515.16493 -0.0040858949 -0.0016558693 -0.0037611777 -0.0068406378 -515.16493 0 1248400 -515.16493 -515.16493 -3.2910589e-06 -1.5237774e-05 -9.4710245e-05 0.00010007484 -515.16493 0 1248500 -515.16493 -515.16493 3.0981137e-08 1.1458062e-07 1.691352e-08 -3.8550727e-08 -515.16493 0 1248593 -515.16493 -515.16493 1.7041284e-09 1.898901e-10 4.8529867e-09 6.9508468e-11 -515.16493 0 Loop time of 1.24507 on 1 procs for 949 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.164884701 -515.164925994 -515.164925994 Force two-norm initial, final = 0.200671 4.20917e-12 Force max component initial, final = 0.137105 3.8406e-12 Final line search alpha, max atom move = 1 3.8406e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0862 | 1.0862 | 1.0862 | 0.0 | 87.24 Neigh | 0.007931 | 0.007931 | 0.007931 | 0.0 | 0.64 Comm | 0.03577 | 0.03577 | 0.03577 | 0.0 | 2.87 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.09 Other | | 0.1139 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248593 -515.18026 -515.18026 14.415807 164.62645 -28.046316 -93.332708 -515.18026 0 1248600 -515.18042 -515.18042 9.4559514 98.601948 -47.514015 -22.720078 -515.18042 0 1248700 -515.18046 -515.18046 -3.7271307 -7.644688 -1.8697353 -1.6669689 -515.18046 0 1248800 -515.18046 -515.18046 0.56645381 1.0459306 -2.0828162 2.7362469 -515.18046 0 1248900 -515.18046 -515.18046 0.34675473 0.15518992 0.33086894 0.55420534 -515.18046 0 1249000 -515.18046 -515.18046 -0.012572301 -0.025361493 -0.035145028 0.022789618 -515.18046 0 1249100 -515.18046 -515.18046 0.0096371694 0.015222229 0.006148659 0.0075406201 -515.18046 0 1249124 -515.18046 -515.18046 0.0047232927 -0.0057435321 -0.013501395 0.033414805 -515.18046 0 Loop time of 0.744377 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.180261486 -515.180457292 -515.180457292 Force two-norm initial, final = 0.166446 2.94799e-05 Force max component initial, final = 0.130282 2.64444e-05 Final line search alpha, max atom move = 1 2.64444e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63869 | 0.63869 | 0.63869 | 0.0 | 85.80 Neigh | 0.015634 | 0.015634 | 0.015634 | 0.0 | 2.10 Comm | 0.021583 | 0.021583 | 0.021583 | 0.0 | 2.90 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.09 Other | | 0.06768 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249124 -515.20861 -515.20861 -50.637765 183.73281 -92.716478 -242.92963 -515.20861 0 1249200 -515.20917 -515.20917 22.315888 3.7248558 24.651892 38.570916 -515.20917 0 1249300 -515.20917 -515.20917 0.012832727 -0.17131839 -0.0097270899 0.21954366 -515.20917 0 1249400 -515.20917 -515.20917 0.073006479 0.17282823 -0.035445107 0.081636315 -515.20917 0 1249500 -515.20917 -515.20917 0.00012796696 -6.3921019e-05 -1.9500266e-05 0.00046732217 -515.20917 0 1249600 -515.20917 -515.20917 6.6739026e-06 5.2352469e-06 1.0241152e-05 4.5453085e-06 -515.20917 0 1249700 -515.20917 -515.20917 1.3359025e-09 -2.0419596e-09 8.043269e-10 5.2453402e-09 -515.20917 0 1249774 -515.20917 -515.20917 9.0956814e-09 2.6059118e-09 -4.5045849e-09 2.9185717e-08 -515.20917 0 Loop time of 0.893331 on 1 procs for 650 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.20861205 -515.209172216 -515.209172216 Force two-norm initial, final = 0.277364 2.36055e-11 Force max component initial, final = 0.192248 2.30972e-11 Final line search alpha, max atom move = 1 2.30972e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75475 | 0.75475 | 0.75475 | 0.0 | 84.49 Neigh | 0.03088 | 0.03088 | 0.03088 | 0.0 | 3.46 Comm | 0.026716 | 0.026716 | 0.026716 | 0.0 | 2.99 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.09 Other | | 0.08006 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249774 -515.24924 -515.24924 -158.2187 193.14563 -153.1598 -514.64193 -515.24924 0 1249800 -515.25045 -515.25045 3.1667254 8.8652937 29.095938 -28.461056 -515.25045 0 1249900 -515.25054 -515.25054 2.8080584 2.667987 4.53531 1.2208781 -515.25054 0 1250000 -515.25054 -515.25054 -1.6966002 -2.5638847 -0.87314344 -1.6527723 -515.25054 0 1250100 -515.25055 -515.25055 -7.7859167 -16.303823 -6.636569 -0.4173582 -515.25055 0 1250200 -515.25055 -515.25055 0.073707254 0.74089409 -1.447934 0.92816165 -515.25055 0 1250300 -515.25055 -515.25055 0.1614859 0.069455329 0.21561454 0.19938783 -515.25055 0 1250400 -515.25055 -515.25055 0.077249947 0.031056812 0.11589914 0.084793887 -515.25055 0 1250500 -515.25055 -515.25055 -0.067247551 -0.092833031 -0.040671636 -0.068237986 -515.25055 0 1250600 -515.25055 -515.25055 -0.016828622 -0.010950986 0.019895708 -0.059430587 -515.25055 0 1250700 -515.25055 -515.25055 0.00078601248 0.0016038705 0.0029768386 -0.0022226717 -515.25055 0 1250800 -515.25055 -515.25055 -0.0031492922 -0.0040222779 -0.0036985307 -0.001727068 -515.25055 0 1250900 -515.25055 -515.25055 -2.6244574e-06 2.3253361e-05 1.4074246e-05 -4.520098e-05 -515.25055 0 1250994 -515.25055 -515.25055 -5.9085221e-08 -5.0623438e-08 -4.938379e-08 -7.7248436e-08 -515.25055 0 Loop time of 1.65458 on 1 procs for 1220 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.249241601 -515.250549829 -515.250549829 Force two-norm initial, final = 0.480986 1.1102e-10 Force max component initial, final = 0.407245 6.11297e-11 Final line search alpha, max atom move = 1 6.11297e-11 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4115 | 1.4115 | 1.4115 | 0.0 | 85.31 Neigh | 0.042747 | 0.042747 | 0.042747 | 0.0 | 2.58 Comm | 0.048741 | 0.048741 | 0.048741 | 0.0 | 2.95 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.02 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.09 Other | | 0.1498 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25105 ave 25105 max 25105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25105 Ave neighs/atom = 216.422 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250994 -515.30239 -515.30239 -214.65234 246.15598 -132.50168 -757.61133 -515.30239 0 1251000 -515.30394 -515.30394 -46.486516 -50.824361 -173.55302 84.917838 -515.30394 0 1251100 -515.30454 -515.30454 -8.1857121 -2.7940072 -18.405954 -3.3571748 -515.30454 0 1251200 -515.30455 -515.30455 -0.35250419 -1.294956 -0.29004643 0.52748982 -515.30455 0 1251300 -515.30455 -515.30455 -0.013485937 -0.87848666 -0.34827732 1.1863062 -515.30455 0 1251400 -515.30455 -515.30455 0.058327896 0.056834257 -0.02080779 0.13895722 -515.30455 0 1251484 -515.30455 -515.30455 0.045211891 0.035937549 0.0082813427 0.091416781 -515.30455 0 Loop time of 0.686654 on 1 procs for 490 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.302389749 -515.304548057 -515.304548057 Force two-norm initial, final = 0.670614 8.05829e-05 Force max component initial, final = 0.599409 7.23322e-05 Final line search alpha, max atom move = 1 7.23322e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57084 | 0.57084 | 0.57084 | 0.0 | 83.13 Neigh | 0.033237 | 0.033237 | 0.033237 | 0.0 | 4.84 Comm | 0.020866 | 0.020866 | 0.020866 | 0.0 | 3.04 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.08 Other | | 0.06098 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25101 ave 25101 max 25101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25101 Ave neighs/atom = 216.388 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251484 -515.36602 -515.36602 -235.98857 271.46808 -100.98366 -878.45013 -515.36602 0 1251500 -515.36845 -515.36845 61.007996 -98.782811 157.54119 124.26561 -515.36845 0 1251600 -515.36892 -515.36892 -34.678818 -17.779724 -45.849543 -40.407187 -515.36892 0 1251700 -515.36895 -515.36895 0.98405145 0.47059505 0.93216346 1.5493958 -515.36895 0 1251800 -515.36895 -515.36895 -0.66786647 -1.4321165 -0.19157764 -0.37990522 -515.36895 0 1251900 -515.36895 -515.36895 -0.14397716 -0.12348438 -0.13816925 -0.17027785 -515.36895 0 1252000 -515.36895 -515.36895 0.044502027 -0.0088619804 0.078342419 0.064025643 -515.36895 0 1252100 -515.36895 -515.36895 -0.014223363 -0.024764716 -0.018151542 0.00024616915 -515.36895 0 1252200 -515.36895 -515.36895 -9.334808e-05 -8.0986033e-05 -0.00020143872 2.3805131e-06 -515.36895 0 1252300 -515.36895 -515.36895 6.8265277e-07 4.7110702e-06 -7.7096755e-06 5.0465637e-06 -515.36895 0 1252400 -515.36895 -515.36895 1.323223e-08 2.8304925e-08 1.2023579e-08 -6.3181439e-10 -515.36895 0 1252500 -515.36895 -515.36895 -7.1159641e-09 -4.8062072e-09 -1.4204332e-08 -2.3373535e-09 -515.36895 0 1252541 -515.36895 -515.36895 -5.1078701e-10 -6.2344372e-10 1.1176685e-09 -2.0265858e-09 -515.36895 0 Loop time of 1.48845 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.366017398 -515.368954931 -515.368954931 Force two-norm initial, final = 0.767454 2.54435e-12 Force max component initial, final = 0.694867 1.60322e-12 Final line search alpha, max atom move = 1 1.60322e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2464 | 1.2464 | 1.2464 | 0.0 | 83.74 Neigh | 0.06264 | 0.06264 | 0.06264 | 0.0 | 4.21 Comm | 0.044622 | 0.044622 | 0.044622 | 0.0 | 3.00 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.02 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.08 Other | | 0.1332 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252541 -515.43765 -515.43765 -269.13931 250.01423 -116.92467 -940.50751 -515.43765 0 1252600 -515.44094 -515.44094 -16.98415 94.109122 -145.30838 0.24680784 -515.44094 0 1252700 -515.44109 -515.44109 4.1125234 3.6667097 4.9526781 3.7181824 -515.44109 0 1252800 -515.4411 -515.4411 0.82013854 3.3050632 2.9586737 -3.8033213 -515.4411 0 1252900 -515.4411 -515.4411 -0.35279757 -0.83281847 -1.147338 0.92176382 -515.4411 0 1253000 -515.4411 -515.4411 0.00097542466 -0.037773584 0.012857378 0.027842479 -515.4411 0 1253100 -515.4411 -515.4411 5.1141661e-05 -1.6271888e-06 0.00025855322 -0.00010350105 -515.4411 0 1253200 -515.4411 -515.4411 -3.3726842e-05 -5.1517939e-05 -7.6783764e-05 2.7121177e-05 -515.4411 0 1253242 -515.4411 -515.4411 -1.7869065e-07 2.2569553e-07 2.8278538e-07 -1.0445528e-06 -515.4411 0 Loop time of 0.983663 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.43764935 -515.441101258 -515.441101258 Force two-norm initial, final = 0.813719 2.03393e-09 Force max component initial, final = 0.743774 8.26139e-10 Final line search alpha, max atom move = 1 8.26139e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81624 | 0.81624 | 0.81624 | 0.0 | 82.98 Neigh | 0.04996 | 0.04996 | 0.04996 | 0.0 | 5.08 Comm | 0.02981 | 0.02981 | 0.02981 | 0.0 | 3.03 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.09 Other | | 0.08655 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253242 -515.51365 -515.51365 -254.88117 309.61294 -168.05689 -906.19958 -515.51365 0 1253300 -515.51696 -515.51696 -18.037785 -30.125955 6.0864918 -30.073892 -515.51696 0 1253400 -515.51706 -515.51706 -0.21946583 -0.19738579 -0.20065779 -0.26035392 -515.51706 0 1253500 -515.51706 -515.51706 -2.020835 -1.2569221 -2.3865327 -2.4190502 -515.51706 0 1253600 -515.51706 -515.51706 -0.0040092162 0.0077879458 0.0078042542 -0.027619849 -515.51706 0 1253700 -515.51706 -515.51706 0.00075353988 0.00097557457 0.00034660606 0.00093843901 -515.51706 0 1253800 -515.51706 -515.51706 3.0364571e-05 3.7916283e-05 3.2117572e-05 2.1059857e-05 -515.51706 0 1253805 -515.51706 -515.51706 -2.8761163e-06 1.3151974e-05 -1.2273645e-05 -9.506678e-06 -515.51706 0 Loop time of 0.779661 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.513654425 -515.51706215 -515.51706215 Force two-norm initial, final = 0.807024 2.04366e-08 Force max component initial, final = 0.716428 1.03928e-08 Final line search alpha, max atom move = 1 1.03928e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6437 | 0.6437 | 0.6437 | 0.0 | 82.56 Neigh | 0.04317 | 0.04317 | 0.04317 | 0.0 | 5.54 Comm | 0.023923 | 0.023923 | 0.023923 | 0.0 | 3.07 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.08 Other | | 0.06808 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 69 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253805 -515.58775 -515.58775 -186.69472 360.77729 -155.27863 -765.58282 -515.58775 0 1253900 -515.59035 -515.59035 -38.564461 -57.717579 -51.624035 -6.3517696 -515.59035 0 1254000 -515.59037 -515.59037 5.7037771 3.1076535 5.2350518 8.7686261 -515.59037 0 1254100 -515.59037 -515.59037 -0.95341995 -1.0620402 -0.1238507 -1.6743689 -515.59037 0 1254200 -515.59037 -515.59037 0.25080986 0.29470211 0.038293286 0.4194342 -515.59037 0 1254300 -515.59037 -515.59037 -0.00071228147 0.00083475744 -0.0092471621 0.0062755602 -515.59037 0 1254400 -515.59037 -515.59037 -2.1617364e-05 0.00027375072 -4.8694389e-05 -0.00028990842 -515.59037 0 1254500 -515.59037 -515.59037 4.3152283e-07 5.7493134e-07 -7.9543392e-07 1.5150711e-06 -515.59037 0 1254600 -515.59037 -515.59037 1.4168919e-09 1.7345895e-09 -1.99904e-09 4.5151261e-09 -515.59037 0 1254661 -515.59037 -515.59037 5.278135e-10 -1.079865e-09 1.522432e-09 1.1408734e-09 -515.59037 0 Loop time of 1.20224 on 1 procs for 856 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.587751272 -515.590374663 -515.590374663 Force two-norm initial, final = 0.714829 2.25171e-12 Force max component initial, final = 0.605079 1.20312e-12 Final line search alpha, max atom move = 1 1.20312e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0201 | 1.0201 | 1.0201 | 0.0 | 84.85 Neigh | 0.036193 | 0.036193 | 0.036193 | 0.0 | 3.01 Comm | 0.035772 | 0.035772 | 0.035772 | 0.0 | 2.98 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.08 Other | | 0.109 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254661 -515.65077 -515.65077 -217.06489 153.87213 -169.74378 -635.32302 -515.65077 0 1254700 -515.65234 -515.65234 -4.1593202 0.52980842 2.42345 -15.431219 -515.65234 0 1254800 -515.65241 -515.65241 -1.4949596 -8.9611815 12.06326 -7.5869573 -515.65241 0 1254900 -515.65241 -515.65241 1.0535892 1.5891361 1.304273 0.26735852 -515.65241 0 1255000 -515.65241 -515.65241 -0.2161122 0.033991355 -0.16754809 -0.51477985 -515.65241 0 1255100 -515.65241 -515.65241 0.012325283 -0.0026558936 -0.020776952 0.060408696 -515.65241 0 1255164 -515.65241 -515.65241 -0.027627624 -0.010473118 -0.019634399 -0.052775355 -515.65241 0 Loop time of 0.707576 on 1 procs for 503 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.650766897 -515.652410095 -515.652410095 Force two-norm initial, final = 0.562512 5.6195e-05 Force max component initial, final = 0.502023 4.17042e-05 Final line search alpha, max atom move = 1 4.17042e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58791 | 0.58791 | 0.58791 | 0.0 | 83.09 Neigh | 0.036064 | 0.036064 | 0.036064 | 0.0 | 5.10 Comm | 0.021363 | 0.021363 | 0.021363 | 0.0 | 3.02 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.08 Other | | 0.06155 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255164 -515.69147 -515.69147 -127.28989 104.14473 -170.94963 -315.06477 -515.69147 0 1255200 -515.69196 -515.69196 -9.4813286 -23.10008 -1.670737 -3.6731687 -515.69196 0 1255300 -515.69199 -515.69199 -5.825124 -5.6671197 -5.447196 -6.3610563 -515.69199 0 1255400 -515.69199 -515.69199 0.45083106 0.49773027 0.86373314 -0.0089702113 -515.69199 0 1255500 -515.69199 -515.69199 0.19416627 0.15862563 0.14093611 0.28293706 -515.69199 0 1255600 -515.69199 -515.69199 -0.0026917873 -0.0025452733 0.0023606622 -0.0078907508 -515.69199 0 1255622 -515.69199 -515.69199 -1.3558954e-05 -0.00046245238 -0.0041486844 0.0045704599 -515.69199 0 Loop time of 0.650827 on 1 procs for 458 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.691467414 -515.691987869 -515.691987869 Force two-norm initial, final = 0.31231 1.11771e-05 Force max component initial, final = 0.248913 3.6109e-06 Final line search alpha, max atom move = 1 3.6109e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54626 | 0.54626 | 0.54626 | 0.0 | 83.93 Neigh | 0.026072 | 0.026072 | 0.026072 | 0.0 | 4.01 Comm | 0.019449 | 0.019449 | 0.019449 | 0.0 | 2.99 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.08 Other | | 0.05839 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255622 -515.70101 -515.70101 -43.264249 56.120769 -155.96832 -29.945191 -515.70101 0 1255700 -515.70104 -515.70104 -0.67546538 -0.80184075 -0.55528456 -0.66927084 -515.70104 0 1255800 -515.70104 -515.70104 -0.5036716 -0.46877872 -0.53662659 -0.5056095 -515.70104 0 1255900 -515.70104 -515.70104 -0.15581368 -0.13969057 -0.17679755 -0.15095292 -515.70104 0 1256000 -515.70104 -515.70104 -0.0045225318 -0.0071037606 -0.0071538394 0.00069000461 -515.70104 0 1256100 -515.70104 -515.70104 0.00036987052 -0.0024043443 0.0016055567 0.0019083992 -515.70104 0 1256118 -515.70104 -515.70104 0.0039301562 0.003441466 0.0046001971 0.0037488055 -515.70104 0 Loop time of 0.671965 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.701011627 -515.701042923 -515.701042923 Force two-norm initial, final = 0.135771 5.59391e-06 Force max component initial, final = 0.123208 3.63409e-06 Final line search alpha, max atom move = 1 3.63409e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58872 | 0.58872 | 0.58872 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019236 | 0.019236 | 0.019236 | 0.0 | 2.86 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.09 Other | | 0.06327 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256118 -515.67638 -515.67638 105.36506 78.184121 -98.050985 335.96206 -515.67638 0 1256200 -515.67693 -515.67693 -3.4734555 -2.6714635 -4.0040024 -3.7449007 -515.67693 0 1256300 -515.67693 -515.67693 -0.23747415 0.8077585 -0.94943099 -0.57074996 -515.67693 0 1256400 -515.67693 -515.67693 0.060269906 0.2679793 -0.14198602 0.054816435 -515.67693 0 1256500 -515.67693 -515.67693 -0.00047304481 -0.0015806305 -0.0010589516 0.0012204477 -515.67693 0 1256546 -515.67693 -515.67693 0.00069977803 0.0005327333 0.00069622088 0.00087037991 -515.67693 0 Loop time of 0.624638 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.676381479 -515.67693394 -515.67693394 Force two-norm initial, final = 0.302939 1.03323e-06 Force max component initial, final = 0.265388 6.8752e-07 Final line search alpha, max atom move = 1 6.8752e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51566 | 0.51566 | 0.51566 | 0.0 | 82.55 Neigh | 0.03427 | 0.03427 | 0.03427 | 0.0 | 5.49 Comm | 0.018932 | 0.018932 | 0.018932 | 0.0 | 3.03 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.09 Other | | 0.05514 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256546 -515.62167 -515.62167 231.70813 27.223967 -41.818661 709.71909 -515.62167 0 1256600 -515.62352 -515.62352 53.486269 26.351237 75.563097 58.544473 -515.62352 0 1256700 -515.62355 -515.62355 0.18734277 0.21711441 0.27196141 0.072952481 -515.62355 0 1256800 -515.62355 -515.62355 0.017591414 0.049074977 -0.25328138 0.25698065 -515.62355 0 1256834 -515.62355 -515.62355 -0.10253628 0.037316125 -0.099641856 -0.2452831 -515.62355 0 Loop time of 0.425622 on 1 procs for 288 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.621671006 -515.623552771 -515.623552771 Force two-norm initial, final = 0.597224 0.000214348 Force max component initial, final = 0.560674 0.000193762 Final line search alpha, max atom move = 1 0.000193762 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34751 | 0.34751 | 0.34751 | 0.0 | 81.65 Neigh | 0.027465 | 0.027465 | 0.027465 | 0.0 | 6.45 Comm | 0.013084 | 0.013084 | 0.013084 | 0.0 | 3.07 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.09 Other | | 0.0371 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 41 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256834 -515.54537 -515.54537 203.32666 -250.61046 -46.543345 907.13378 -515.54537 0 1256900 -515.54843 -515.54843 8.7926744 15.782571 6.1148397 4.4806122 -515.54843 0 1257000 -515.54852 -515.54852 0.75596119 0.66876979 0.33442859 1.2646852 -515.54852 0 1257100 -515.54852 -515.54852 0.13066206 -0.0049658425 0.26730597 0.12964606 -515.54852 0 1257200 -515.54852 -515.54852 0.11475081 0.1482037 0.036839972 0.15920875 -515.54852 0 1257300 -515.54852 -515.54852 1.56661e-05 -7.1472326e-05 7.2641232e-05 4.5829393e-05 -515.54852 0 1257400 -515.54852 -515.54852 3.3993474e-06 3.2631618e-06 2.7929135e-06 4.1419668e-06 -515.54852 0 1257500 -515.54852 -515.54852 6.1571096e-08 1.5105836e-07 -1.8403778e-08 5.2058708e-08 -515.54852 0 1257516 -515.54852 -515.54852 -1.3890179e-08 -2.0745398e-08 -7.5310077e-09 -1.3394132e-08 -515.54852 0 Loop time of 0.967153 on 1 procs for 682 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.545366197 -515.548519026 -515.548519026 Force two-norm initial, final = 0.791417 2.09911e-11 Force max component initial, final = 0.716751 1.63967e-11 Final line search alpha, max atom move = 1 1.63967e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80436 | 0.80436 | 0.80436 | 0.0 | 83.17 Neigh | 0.047808 | 0.047808 | 0.047808 | 0.0 | 4.94 Comm | 0.029097 | 0.029097 | 0.029097 | 0.0 | 3.01 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.08 Other | | 0.08494 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257516 -515.45659 -515.45659 242.26846 -333.16132 2.1016091 1057.8651 -515.45659 0 1257600 -515.46095 -515.46095 8.2956925 17.328629 17.647382 -10.088933 -515.46095 0 1257700 -515.46097 -515.46097 -0.23737521 -0.17330009 0.31591153 -0.85473707 -515.46097 0 1257800 -515.46097 -515.46097 0.28350288 0.21836688 0.19010448 0.44203728 -515.46097 0 1257900 -515.46097 -515.46097 0.061304511 -0.12615067 0.068101029 0.24196317 -515.46097 0 1258000 -515.46097 -515.46097 -2.8509189e-05 -0.00074981029 0.00035031284 0.00031396988 -515.46097 0 1258003 -515.46097 -515.46097 -0.00015877226 -0.00011788382 -0.00041452764 5.6094688e-05 -515.46097 0 Loop time of 0.705613 on 1 procs for 487 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.45659138 -515.460968395 -515.460968395 Force two-norm initial, final = 0.932175 1.17899e-06 Force max component initial, final = 0.835984 3.27634e-07 Final line search alpha, max atom move = 1 3.27634e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57227 | 0.57227 | 0.57227 | 0.0 | 81.10 Neigh | 0.04842 | 0.04842 | 0.04842 | 0.0 | 6.86 Comm | 0.02225 | 0.02225 | 0.02225 | 0.0 | 3.15 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.08 Other | | 0.06198 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258003 -515.36421 -515.36421 312.55818 -324.43404 50.730569 1211.378 -515.36421 0 1258100 -515.36942 -515.36942 -5.6800175 3.4488847 -6.3691373 -14.1198 -515.36942 0 1258200 -515.36942 -515.36942 -0.048661555 -0.21404932 -0.078425346 0.14649 -515.36942 0 1258300 -515.36942 -515.36942 -0.18708411 -0.016407235 -0.20610759 -0.33873749 -515.36942 0 1258400 -515.36942 -515.36942 -0.00085000884 -0.0048474571 0.0053131586 -0.003015728 -515.36942 0 1258437 -515.36942 -515.36942 0.0013814148 0.0060077069 0.0076311151 -0.0094945776 -515.36942 0 Loop time of 0.596554 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.364211219 -515.369418559 -515.369418559 Force two-norm initial, final = 1.04943 1.10608e-05 Force max component initial, final = 0.957499 7.50378e-06 Final line search alpha, max atom move = 1 7.50378e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49612 | 0.49612 | 0.49612 | 0.0 | 83.16 Neigh | 0.028776 | 0.028776 | 0.028776 | 0.0 | 4.82 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 3.04 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.09 Other | | 0.05289 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258437 -515.42274 -515.42274 -210.9389 -23.042172 71.50932 -681.28386 -515.42274 0 1258500 -515.42418 -515.42418 6.8813659 23.398652 5.0587732 -7.8133276 -515.42418 0 1258600 -515.42421 -515.42421 0.28731556 -0.25091184 -0.27727166 1.3901302 -515.42421 0 1258700 -515.42421 -515.42421 -0.32857605 1.4596193 -1.2185247 -1.2268228 -515.42421 0 1258800 -515.42421 -515.42421 0.0063935499 -0.0079465656 -0.011272593 0.038399808 -515.42421 0 1258900 -515.42421 -515.42421 0.0023154489 0.0016992151 0.0018142586 0.0034328729 -515.42421 0 1259000 -515.42421 -515.42421 0.00046359959 0.001045999 -1.207144e-05 0.00035687118 -515.42421 0 1259100 -515.42421 -515.42421 1.3606271e-06 2.2547919e-05 -2.605958e-05 7.5935421e-06 -515.42421 0 1259200 -515.42421 -515.42421 5.5496175e-07 -1.1825946e-06 2.3907179e-06 4.5676201e-07 -515.42421 0 1259300 -515.42421 -515.42421 1.2991914e-08 -3.8397897e-08 -2.5925429e-09 7.9966182e-08 -515.42421 0 1259328 -515.42421 -515.42421 1.769705e-09 1.4635673e-08 2.3004838e-09 -1.1627042e-08 -515.42421 0 Loop time of 1.20959 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.422744911 -515.424206724 -515.424206724 Force two-norm initial, final = 0.566845 1.53148e-11 Force max component initial, final = 0.538644 1.15692e-11 Final line search alpha, max atom move = 1 1.15692e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0248 | 1.0248 | 1.0248 | 0.0 | 84.72 Neigh | 0.038982 | 0.038982 | 0.038982 | 0.0 | 3.22 Comm | 0.035999 | 0.035999 | 0.035999 | 0.0 | 2.98 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.09 Other | | 0.1086 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259328 -515.33169 -515.33169 304.57603 -360.35853 97.165228 1176.9214 -515.33169 0 1259400 -515.33639 -515.33639 12.866121 -3.1284494 35.847525 5.8792868 -515.33639 0 1259500 -515.33641 -515.33641 -2.7604036 -2.7350179 -4.1256622 -1.4205307 -515.33641 0 1259600 -515.33641 -515.33641 -1.315643 -4.5083408 -0.52758656 1.0889984 -515.33641 0 1259700 -515.33641 -515.33641 0.72360988 0.40657897 1.1397752 0.62447541 -515.33641 0 1259800 -515.33641 -515.33641 -0.0039090151 -0.018661889 0.0028567727 0.0040780708 -515.33641 0 1259900 -515.33641 -515.33641 -0.0003517273 -0.00060940229 0.00038805261 -0.00083383221 -515.33641 0 1260000 -515.33641 -515.33641 1.8333844e-06 -1.2564616e-06 8.9513046e-06 -2.1946898e-06 -515.33641 0 1260100 -515.33641 -515.33641 5.7237525e-09 -2.0366143e-08 1.4094331e-08 2.3443069e-08 -515.33641 0 1260122 -515.33641 -515.33641 -3.3074642e-08 8.1009272e-08 -9.3528937e-08 -8.6704262e-08 -515.33641 0 Loop time of 1.08862 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.331694325 -515.336407014 -515.336407014 Force two-norm initial, final = 1.02815 1.28958e-10 Force max component initial, final = 0.930349 7.3948e-11 Final line search alpha, max atom move = 1 7.3948e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9176 | 0.9176 | 0.9176 | 0.0 | 84.29 Neigh | 0.040153 | 0.040153 | 0.040153 | 0.0 | 3.69 Comm | 0.032375 | 0.032375 | 0.032375 | 0.0 | 2.97 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.09 Other | | 0.09732 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260122 -515.25065 -515.25065 349.68379 -252.92247 130.88452 1171.0893 -515.25065 0 1260200 -515.25497 -515.25497 -69.213106 -84.658517 -41.801717 -81.179084 -515.25497 0 1260300 -515.25506 -515.25506 -0.015954861 -2.8404464 1.4785656 1.3140162 -515.25506 0 1260400 -515.25506 -515.25506 0.0071243162 1.0567162 -0.094051467 -0.94129179 -515.25506 0 1260500 -515.25506 -515.25506 -0.004909137 0.0076554249 -0.070086896 0.04770406 -515.25506 0 1260600 -515.25506 -515.25506 -0.00021749804 -0.00060216403 0.00039372186 -0.00044405194 -515.25506 0 1260700 -515.25506 -515.25506 -2.1120728e-06 2.791352e-05 -4.5251947e-05 1.1002209e-05 -515.25506 0 1260800 -515.25506 -515.25506 3.5484313e-09 1.7709199e-08 -2.0702489e-08 1.3638584e-08 -515.25506 0 1260900 -515.25506 -515.25506 3.791873e-09 1.9184289e-09 7.1166068e-09 2.3405832e-09 -515.25506 0 1260922 -515.25506 -515.25506 -1.4454574e-08 -1.8196211e-08 -1.4058892e-08 -1.110862e-08 -515.25506 0 Loop time of 1.1458 on 1 procs for 800 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.250648134 -515.255060642 -515.255060642 Force two-norm initial, final = 1.00191 2.02928e-11 Force max component initial, final = 0.925979 1.43939e-11 Final line search alpha, max atom move = 1 1.43939e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93633 | 0.93633 | 0.93633 | 0.0 | 81.72 Neigh | 0.072428 | 0.072428 | 0.072428 | 0.0 | 6.32 Comm | 0.035565 | 0.035565 | 0.035565 | 0.0 | 3.10 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.08 Other | | 0.1003 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 107 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260922 -515.18014 -515.18014 300.40298 -328.30413 155.37158 1074.1415 -515.18014 0 1261000 -515.18364 -515.18364 -5.0224186 -22.579271 31.743183 -24.231168 -515.18364 0 1261100 -515.18369 -515.18369 -3.8555679 0.031650619 -5.9464499 -5.6519044 -515.18369 0 1261200 -515.18369 -515.18369 0.28629186 -1.0850376 2.0504926 -0.10657944 -515.18369 0 1261300 -515.18369 -515.18369 -1.338351 -0.37502097 -1.9684231 -1.6716088 -515.18369 0 1261400 -515.18369 -515.18369 -0.086155455 -0.14420888 -0.152951 0.038693518 -515.18369 0 1261412 -515.18369 -515.18369 0.012861417 0.051124412 -0.037618384 0.025078223 -515.18369 0 Loop time of 0.720324 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.180137035 -515.183689043 -515.183689043 Force two-norm initial, final = 0.937296 5.5604e-05 Force max component initial, final = 0.84957 4.04529e-05 Final line search alpha, max atom move = 1 4.04529e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58313 | 0.58313 | 0.58313 | 0.0 | 80.95 Neigh | 0.052524 | 0.052524 | 0.052524 | 0.0 | 7.29 Comm | 0.022191 | 0.022191 | 0.022191 | 0.0 | 3.08 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.08 Other | | 0.06178 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261412 -515.12172 -515.12172 305.10069 -221.64359 179.12036 957.8253 -515.12172 0 1261500 -515.12439 -515.12439 5.7426086 16.765158 1.0657498 -0.60308216 -515.12439 0 1261600 -515.1244 -515.1244 2.3865029 3.4096918 1.8149374 1.9348795 -515.1244 0 1261700 -515.1244 -515.1244 0.0072275183 -1.4951979 0.94389649 0.57298392 -515.1244 0 1261800 -515.1244 -515.1244 0.96757634 0.76745527 1.3045869 0.83068686 -515.1244 0 1261870 -515.1244 -515.1244 0.0040776701 0.02930763 -0.0036725604 -0.013402059 -515.1244 0 Loop time of 0.660943 on 1 procs for 458 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.121724091 -515.124398668 -515.124398668 Force two-norm initial, final = 0.823693 2.65208e-05 Force max component initial, final = 0.757771 2.31951e-05 Final line search alpha, max atom move = 1 2.31951e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53674 | 0.53674 | 0.53674 | 0.0 | 81.21 Neigh | 0.046246 | 0.046246 | 0.046246 | 0.0 | 7.00 Comm | 0.020571 | 0.020571 | 0.020571 | 0.0 | 3.11 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.08 Other | | 0.05676 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261870 -515.0777 -515.0777 296.18403 -112.32741 189.31974 811.55976 -515.0777 0 1261900 -515.07935 -515.07935 -105.08956 -167.23935 -28.431451 -119.59787 -515.07935 0 1262000 -515.07948 -515.07948 -3.0449235 -2.4226792 0.84577372 -7.5578649 -515.07948 0 1262100 -515.07948 -515.07948 -3.5816286 -1.536636 -1.3233053 -7.8849446 -515.07948 0 1262200 -515.07948 -515.07948 -0.50442327 1.2566657 -1.7441357 -1.0257999 -515.07948 0 1262300 -515.07948 -515.07948 -0.76642982 -0.24785141 0.49894917 -2.5503872 -515.07948 0 1262400 -515.07948 -515.07948 0.0021443361 0.011551612 -0.012766167 0.0076475635 -515.07948 0 1262500 -515.07948 -515.07948 2.5740591e-05 -3.4157166e-05 0.00013008388 -1.8704935e-05 -515.07948 0 1262600 -515.07948 -515.07948 -2.5772683e-06 -2.6647784e-06 -2.6056051e-06 -2.4614214e-06 -515.07948 0 1262700 -515.07948 -515.07948 -1.1180042e-09 -1.0725425e-08 1.9149593e-09 5.4564534e-09 -515.07948 0 1262701 -515.07948 -515.07948 3.9476492e-09 7.5802386e-09 1.7942465e-09 2.4684626e-09 -515.07948 0 Loop time of 1.17121 on 1 procs for 831 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.077695037 -515.079479533 -515.079479533 Force two-norm initial, final = 0.690109 9.11846e-12 Force max component initial, final = 0.642223 6.00048e-12 Final line search alpha, max atom move = 1 6.00048e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98897 | 0.98897 | 0.98897 | 0.0 | 84.44 Neigh | 0.038323 | 0.038323 | 0.038323 | 0.0 | 3.27 Comm | 0.03502 | 0.03502 | 0.03502 | 0.0 | 2.99 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.09 Other | | 0.1077 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262701 -515.04848 -515.04848 224.03901 -59.706589 124.97711 606.8465 -515.04848 0 1262800 -515.04942 -515.04942 0.32533032 0.12992739 0.22118053 0.62488304 -515.04942 0 1262900 -515.04942 -515.04942 -1.8357818 -2.6107546 -1.0774468 -1.8191441 -515.04942 0 1263000 -515.04942 -515.04942 -0.081303138 -0.067950771 -0.0877754 -0.088183244 -515.04942 0 1263100 -515.04942 -515.04942 0.00079548475 0.0004977996 0.00019887039 0.0016897843 -515.04942 0 1263200 -515.04942 -515.04942 4.5922574e-05 -8.7491924e-05 9.096828e-05 0.00013429137 -515.04942 0 1263300 -515.04942 -515.04942 1.4143506e-06 1.2622871e-06 1.7941618e-06 1.186603e-06 -515.04942 0 1263392 -515.04942 -515.04942 3.4956042e-09 1.0916471e-08 3.7840632e-10 -8.0806465e-10 -515.04942 0 Loop time of 0.950727 on 1 procs for 691 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.048475519 -515.049422848 -515.049422848 Force two-norm initial, final = 0.508592 9.2857e-12 Force max component initial, final = 0.480341 8.64283e-12 Final line search alpha, max atom move = 1 8.64283e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80696 | 0.80696 | 0.80696 | 0.0 | 84.88 Neigh | 0.027811 | 0.027811 | 0.027811 | 0.0 | 2.93 Comm | 0.028273 | 0.028273 | 0.028273 | 0.0 | 2.97 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.09 Other | | 0.08671 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263392 -515.03366 -515.03366 169.73722 20.71536 73.694428 414.80186 -515.03366 0 1263400 -515.03387 -515.03387 -78.670763 94.29183 -44.679577 -285.62454 -515.03387 0 1263500 -515.03399 -515.03399 -1.5375642 -4.7794713 -3.2708856 3.4376643 -515.03399 0 1263600 -515.03399 -515.03399 0.17485328 -0.16063512 -0.54517939 1.2303743 -515.03399 0 1263700 -515.03399 -515.03399 -1.4060162 -1.7150441 -1.7943808 -0.70862359 -515.03399 0 1263800 -515.03399 -515.03399 -0.11563918 -0.16101182 -0.13613246 -0.049773276 -515.03399 0 1263900 -515.03399 -515.03399 -0.00086077006 -0.00011188756 -0.0020352935 -0.00043512914 -515.03399 0 1264000 -515.03399 -515.03399 -9.3360444e-05 -0.00015028411 -6.1160413e-05 -6.8636808e-05 -515.03399 0 1264100 -515.03399 -515.03399 -1.2072526e-07 -2.3731831e-06 3.1874513e-06 -1.1764439e-06 -515.03399 0 1264200 -515.03399 -515.03399 -1.6313699e-08 -1.8079249e-09 -2.7356001e-08 -1.9777171e-08 -515.03399 0 1264300 -515.03399 -515.03399 -1.2982039e-09 4.2529677e-09 -6.2300137e-09 -1.9175657e-09 -515.03399 0 1264320 -515.03399 -515.03399 -1.4554935e-09 5.878705e-09 8.8931489e-09 -1.9138334e-08 -515.03399 0 Loop time of 1.25942 on 1 procs for 928 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.033655494 -515.033988895 -515.033988895 Force two-norm initial, final = 0.341526 1.78887e-11 Force max component initial, final = 0.328394 1.51517e-11 Final line search alpha, max atom move = 1 1.51517e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0764 | 1.0764 | 1.0764 | 0.0 | 85.47 Neigh | 0.030534 | 0.030534 | 0.030534 | 0.0 | 2.42 Comm | 0.037091 | 0.037091 | 0.037091 | 0.0 | 2.95 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.08 Other | | 0.1141 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264320 -515.03208 -515.03208 89.891424 63.05745 23.805125 182.8117 -515.03208 0 1264400 -515.03215 -515.03215 3.8497196 3.310098 3.6753633 4.5636976 -515.03215 0 1264500 -515.03216 -515.03216 2.6804712 2.776108 2.8212668 2.4440388 -515.03216 0 1264579 -515.03216 -515.03216 -0.012595311 0.011149751 -0.010892559 -0.038043126 -515.03216 0 Loop time of 0.366874 on 1 procs for 259 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.032080526 -515.032157784 -515.032157784 Force two-norm initial, final = 0.156378 4.75359e-05 Force max component initial, final = 0.144747 3.0122e-05 Final line search alpha, max atom move = 1 3.0122e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31147 | 0.31147 | 0.31147 | 0.0 | 84.90 Neigh | 0.010979 | 0.010979 | 0.010979 | 0.0 | 2.99 Comm | 0.010856 | 0.010856 | 0.010856 | 0.0 | 2.96 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.08 Other | | 0.0332 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264579 -515.04274 -515.04274 -9.6398126 116.25672 12.55112 -157.72728 -515.04274 0 1264600 -515.04283 -515.04283 7.7259148 0.15319658 11.680424 11.344124 -515.04283 0 1264700 -515.04284 -515.04284 4.9283996 3.0582539 6.3942966 5.3326483 -515.04284 0 1264800 -515.04284 -515.04284 -0.36856813 1.5288898 -1.2595195 -1.3750747 -515.04284 0 1264900 -515.04284 -515.04284 -1.4677926 -2.6271556 -1.4444184 -0.33180384 -515.04284 0 1265000 -515.04284 -515.04284 0.049755816 0.038234633 0.068105897 0.042926918 -515.04284 0 1265100 -515.04284 -515.04284 0.0012846211 0.0017140212 0.0012676874 0.00087215461 -515.04284 0 1265136 -515.04284 -515.04284 -0.00033625338 -0.00070238594 -0.00014774208 -0.00015863213 -515.04284 0 Loop time of 0.732652 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.042739429 -515.042841791 -515.042841791 Force two-norm initial, final = 0.162706 6.45156e-07 Force max component initial, final = 0.124892 5.56135e-07 Final line search alpha, max atom move = 1 5.56135e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63146 | 0.63146 | 0.63146 | 0.0 | 86.19 Neigh | 0.011588 | 0.011588 | 0.011588 | 0.0 | 1.58 Comm | 0.021296 | 0.021296 | 0.021296 | 0.0 | 2.91 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.09 Other | | 0.06753 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265136 -515.06525 -515.06525 -51.08846 213.95966 -34.922918 -332.30213 -515.06525 0 1265200 -515.06568 -515.06568 9.5483684 15.726755 15.530639 -2.6122884 -515.06568 0 1265300 -515.06569 -515.06569 0.32161826 1.015185 0.18191581 -0.23224604 -515.06569 0 1265400 -515.06569 -515.06569 -0.23932468 -0.18257471 -0.29975896 -0.23564037 -515.06569 0 1265500 -515.06569 -515.06569 0.21028136 -1.0192343 1.1036759 0.54640247 -515.06569 0 1265600 -515.06569 -515.06569 0.012127795 0.022639256 0.017901772 -0.0041576439 -515.06569 0 1265700 -515.06569 -515.06569 -0.001057522 -0.0010150198 -0.00054184602 -0.0016157002 -515.06569 0 1265800 -515.06569 -515.06569 -9.8544664e-07 1.5639042e-05 -3.3788436e-05 1.5193055e-05 -515.06569 0 1265900 -515.06569 -515.06569 2.9502649e-06 3.2310423e-06 2.8999872e-06 2.7197652e-06 -515.06569 0 1266000 -515.06569 -515.06569 -2.0623015e-08 -5.3702383e-09 -4.3300355e-08 -1.3198452e-08 -515.06569 0 1266022 -515.06569 -515.06569 3.4902571e-09 4.5909104e-09 8.7417477e-09 -2.8618868e-09 -515.06569 0 Loop time of 1.20641 on 1 procs for 886 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.065254785 -515.065690906 -515.065690906 Force two-norm initial, final = 0.32894 8.69089e-12 Force max component initial, final = 0.263121 6.92169e-12 Final line search alpha, max atom move = 1 6.92169e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0309 | 1.0309 | 1.0309 | 0.0 | 85.45 Neigh | 0.028167 | 0.028167 | 0.028167 | 0.0 | 2.33 Comm | 0.035533 | 0.035533 | 0.035533 | 0.0 | 2.95 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.09 Other | | 0.1106 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266022 -515.09944 -515.09944 -127.89895 222.80085 -93.36358 -513.13412 -515.09944 0 1266100 -515.10048 -515.10048 5.7725292 -15.539051 11.153957 21.702682 -515.10048 0 1266200 -515.10048 -515.10048 0.7447526 1.1949791 0.51727665 0.52200209 -515.10048 0 1266300 -515.10048 -515.10048 0.19241061 0.13167449 -0.76062089 1.2061782 -515.10048 0 1266400 -515.10048 -515.10048 -0.011451036 -0.013005712 -0.017775658 -0.0035717384 -515.10048 0 1266500 -515.10048 -515.10048 -0.0014266912 -0.00092516505 -0.0022226614 -0.0011322472 -515.10048 0 1266600 -515.10048 -515.10048 -1.8174126e-06 -1.9947689e-06 -1.8433004e-06 -1.6141684e-06 -515.10048 0 1266700 -515.10048 -515.10048 5.5353551e-08 1.4547724e-07 -3.7330623e-08 5.7914035e-08 -515.10048 0 1266745 -515.10048 -515.10048 -3.9840986e-08 -2.4684935e-08 -5.5388215e-08 -3.9449807e-08 -515.10048 0 Loop time of 0.978708 on 1 procs for 723 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.099437402 -515.100483219 -515.100483219 Force two-norm initial, final = 0.472892 5.77909e-11 Force max component initial, final = 0.406284 4.38523e-11 Final line search alpha, max atom move = 1 4.38523e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83665 | 0.83665 | 0.83665 | 0.0 | 85.49 Neigh | 0.02257 | 0.02257 | 0.02257 | 0.0 | 2.31 Comm | 0.028914 | 0.028914 | 0.028914 | 0.0 | 2.95 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.09 Other | | 0.08953 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25043 ave 25043 max 25043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25043 Ave neighs/atom = 215.888 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266745 -515.14649 -515.14649 -225.50392 204.55268 -124.133 -756.93143 -515.14649 0 1266800 -515.14835 -515.14835 16.651852 -48.921926 75.658491 23.21899 -515.14835 0 1266900 -515.14843 -515.14843 -0.67465984 -0.75422427 -2.0456785 0.7759232 -515.14843 0 1267000 -515.14843 -515.14843 1.8778176 2.6254046 -1.1954121 4.2034602 -515.14843 0 1267100 -515.14843 -515.14843 -0.083062558 -0.28029276 0.30496451 -0.27385942 -515.14843 0 1267200 -515.14843 -515.14843 0.38356389 0.30590914 0.47740167 0.36738086 -515.14843 0 1267300 -515.14843 -515.14843 -0.4240058 -0.41398165 -0.41764217 -0.44039358 -515.14843 0 1267400 -515.14843 -515.14843 0.0020034409 0.014647992 0.011368408 -0.020006077 -515.14843 0 1267500 -515.14843 -515.14843 0.0057481845 0.002556451 0.011068092 0.0036200104 -515.14843 0 1267569 -515.14843 -515.14843 4.7432445e-05 0.00011294192 -4.5310949e-05 7.4666365e-05 -515.14843 0 Loop time of 1.18734 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.146493066 -515.148429857 -515.148429857 Force two-norm initial, final = 0.658473 1.13312e-07 Force max component initial, final = 0.599246 8.93898e-08 Final line search alpha, max atom move = 1 8.93898e-08 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97007 | 0.97007 | 0.97007 | 0.0 | 81.70 Neigh | 0.076361 | 0.076361 | 0.076361 | 0.0 | 6.43 Comm | 0.036537 | 0.036537 | 0.036537 | 0.0 | 3.08 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.08 Other | | 0.1032 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267569 -515.20657 -515.20657 -311.19046 238.91183 -131.15244 -1041.3308 -515.20657 0 1267600 -515.20941 -515.20941 -187.96232 -117.1241 -122.66854 -324.09431 -515.20941 0 1267700 -515.2097 -515.2097 -5.5427739 1.6374277 -24.060264 5.7945152 -515.2097 0 1267800 -515.20971 -515.20971 9.2822823 11.010565 -6.4643411 23.300623 -515.20971 0 1267900 -515.20971 -515.20971 -0.076146898 0.0036204817 0.48003536 -0.71209653 -515.20971 0 1268000 -515.20971 -515.20971 -0.0047466192 -0.0012004764 0.0049875786 -0.01802696 -515.20971 0 1268100 -515.20971 -515.20971 -0.00020901674 0.00065121776 0.004408509 -0.005686777 -515.20971 0 1268200 -515.20971 -515.20971 -0.0021828214 0.010582854 -0.0028639523 -0.014267366 -515.20971 0 1268300 -515.20971 -515.20971 -4.6529119e-05 0.001808915 -0.0020910709 0.00014256852 -515.20971 0 1268400 -515.20971 -515.20971 -1.0050762e-06 -9.2852795e-08 -1.2662292e-06 -1.6561465e-06 -515.20971 0 1268500 -515.20971 -515.20971 -8.6231766e-09 -1.7733311e-08 -3.3196967e-08 2.5060748e-08 -515.20971 0 1268507 -515.20971 -515.20971 7.7035888e-09 2.8170458e-09 -7.5347129e-09 2.7828434e-08 -515.20971 0 Loop time of 1.32865 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.206570194 -515.209712783 -515.209712783 Force two-norm initial, final = 0.884811 2.46687e-11 Force max component initial, final = 0.824251 2.20288e-11 Final line search alpha, max atom move = 1 2.20288e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0908 | 1.0908 | 1.0908 | 0.0 | 82.10 Neigh | 0.081975 | 0.081975 | 0.081975 | 0.0 | 6.17 Comm | 0.040547 | 0.040547 | 0.040547 | 0.0 | 3.05 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.08 Other | | 0.114 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268507 -515.27861 -515.27861 -399.18108 181.68974 -154.27775 -1224.9552 -515.27861 0 1268600 -515.28294 -515.28294 22.689775 12.971388 21.089564 34.008373 -515.28294 0 1268700 -515.28296 -515.28296 -0.08016738 0.095122655 -0.17765639 -0.1579684 -515.28296 0 1268800 -515.28296 -515.28296 -0.16776933 -0.84102008 0.17562097 0.16209112 -515.28296 0 1268900 -515.28296 -515.28296 0.0028053318 0.002033933 0.0029186143 0.0034634482 -515.28296 0 1269000 -515.28296 -515.28296 1.3909879e-06 8.596306e-06 -2.4515259e-06 -1.9718164e-06 -515.28296 0 1269100 -515.28296 -515.28296 1.0479095e-07 1.4591288e-06 -1.2517208e-06 1.0696485e-07 -515.28296 0 1269198 -515.28296 -515.28296 9.7992009e-09 6.3594932e-09 4.8531669e-09 1.8184943e-08 -515.28296 0 Loop time of 0.94464 on 1 procs for 691 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.278609064 -515.282960907 -515.282960907 Force two-norm initial, final = 1.02483 1.58632e-11 Force max component initial, final = 0.969353 1.43915e-11 Final line search alpha, max atom move = 1 1.43915e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79483 | 0.79483 | 0.79483 | 0.0 | 84.14 Neigh | 0.038303 | 0.038303 | 0.038303 | 0.0 | 4.05 Comm | 0.027844 | 0.027844 | 0.027844 | 0.0 | 2.95 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.09 Other | | 0.08271 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269198 -515.362 -515.362 -416.82199 192.3078 -152.08872 -1290.685 -515.362 0 1269200 -515.36231 -515.36231 -156.0239 -251.30238 -232.84611 16.076783 -515.36231 0 1269300 -515.36706 -515.36706 5.5852231 21.529714 -3.3412901 -1.4327547 -515.36706 0 1269400 -515.36708 -515.36708 -0.74231775 1.3578186 0.043863747 -3.6286356 -515.36708 0 1269500 -515.36708 -515.36708 -0.33309494 -2.5314674 0.63691408 0.89526851 -515.36708 0 1269600 -515.36708 -515.36708 -0.29877926 -0.28140921 -0.25446258 -0.36046599 -515.36708 0 1269700 -515.36708 -515.36708 -0.037815992 -0.074764742 0.063961704 -0.10264494 -515.36708 0 1269800 -515.36708 -515.36708 0.00081143579 0.0013708894 -0.00052185808 0.001585276 -515.36708 0 1269900 -515.36708 -515.36708 -3.2986601e-05 -2.8207017e-05 -3.705361e-05 -3.3699176e-05 -515.36708 0 1270000 -515.36708 -515.36708 -5.8539079e-09 -3.847332e-09 1.2464025e-08 -2.6178417e-08 -515.36708 0 1270004 -515.36708 -515.36708 -8.6314954e-08 -1.0476994e-07 -3.2748787e-08 -1.2142613e-07 -515.36708 0 Loop time of 1.12832 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.361997551 -515.367079117 -515.367079117 Force two-norm initial, final = 1.08019 1.34424e-10 Force max component initial, final = 1.02103 9.60656e-11 Final line search alpha, max atom move = 1 9.60656e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95152 | 0.95152 | 0.95152 | 0.0 | 84.33 Neigh | 0.042664 | 0.042664 | 0.042664 | 0.0 | 3.78 Comm | 0.033519 | 0.033519 | 0.033519 | 0.0 | 2.97 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.08 Other | | 0.09947 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270004 -515.45235 -515.45235 -390.45804 232.40348 -120.57303 -1283.2046 -515.45235 0 1270100 -515.45736 -515.45736 30.837728 49.701412 32.79513 10.016641 -515.45736 0 1270200 -515.45741 -515.45741 -3.761767 0.59370478 -8.6405939 -3.2384119 -515.45741 0 1270300 -515.45741 -515.45741 -4.3076895 -3.7566401 -4.2328996 -4.9335289 -515.45741 0 1270400 -515.45741 -515.45741 -2.0077812 -2.3318167 -1.5436436 -2.1478833 -515.45741 0 1270500 -515.45741 -515.45741 -0.0011269104 -0.0020166626 0.0090921625 -0.010456231 -515.45741 0 1270600 -515.45741 -515.45741 5.6323446e-05 9.5498841e-05 0.00015046974 -7.6998241e-05 -515.45741 0 1270640 -515.45741 -515.45741 0.00011156887 5.8663074e-06 0.00017935178 0.00014948852 -515.45741 0 Loop time of 0.943304 on 1 procs for 636 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.452354051 -515.457409744 -515.457409744 Force two-norm initial, final = 1.0772 1.85124e-07 Force max component initial, final = 1.01476 1.41791e-07 Final line search alpha, max atom move = 1 1.41791e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76292 | 0.76292 | 0.76292 | 0.0 | 80.88 Neigh | 0.070653 | 0.070653 | 0.070653 | 0.0 | 7.49 Comm | 0.029352 | 0.029352 | 0.029352 | 0.0 | 3.11 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.08 Other | | 0.07948 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 110 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270640 -515.54323 -515.54323 -358.11889 198.43142 -119.24448 -1153.5436 -515.54323 0 1270700 -515.54745 -515.54745 -42.360679 -45.84584 -16.453209 -64.782989 -515.54745 0 1270800 -515.54757 -515.54757 -0.55020589 -2.2098581 1.3856878 -0.82644739 -515.54757 0 1270900 -515.54757 -515.54757 -0.1584315 -0.82504141 2.1476317 -1.7978848 -515.54757 0 1271000 -515.54757 -515.54757 -0.11476684 -0.036616706 0.46393421 -0.77161804 -515.54757 0 1271100 -515.54757 -515.54757 0.23448931 0.33104595 0.12457106 0.24785091 -515.54757 0 1271200 -515.54757 -515.54757 -0.0091866436 -0.0039481058 -0.030852895 0.0072410701 -515.54757 0 1271300 -515.54757 -515.54757 -8.4744756e-05 -0.0015314002 -0.0014870805 0.0027642464 -515.54757 0 1271400 -515.54757 -515.54757 1.5940303e-06 0.00017957259 -0.0001733648 -1.4257007e-06 -515.54757 0 1271441 -515.54757 -515.54757 -6.3008728e-09 -8.607531e-09 -1.231355e-08 2.0184626e-09 -515.54757 0 Loop time of 1.15827 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.543229271 -515.547569538 -515.547569538 Force two-norm initial, final = 0.970838 6.45094e-11 Force max component initial, final = 0.911923 1.49368e-11 Final line search alpha, max atom move = 1 1.49368e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97512 | 0.97512 | 0.97512 | 0.0 | 84.19 Neigh | 0.044125 | 0.044125 | 0.044125 | 0.0 | 3.81 Comm | 0.034458 | 0.034458 | 0.034458 | 0.0 | 2.97 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.08 Other | | 0.1034 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271441 -515.62592 -515.62592 -320.73384 176.16761 -145.41097 -992.95816 -515.62592 0 1271500 -515.62899 -515.62899 24.518426 42.378475 24.119968 7.056835 -515.62899 0 1271600 -515.62906 -515.62906 -2.2183483 4.5507341 2.1384542 -13.344233 -515.62906 0 1271700 -515.62906 -515.62906 0.15025072 0.25174389 0.8789241 -0.67991583 -515.62906 0 1271800 -515.62906 -515.62906 -0.055554005 0.13066646 -0.13400487 -0.1633236 -515.62906 0 1271900 -515.62906 -515.62906 0.060011765 0.16690196 0.099418764 -0.086285424 -515.62906 0 1272000 -515.62906 -515.62906 0.078025795 0.073140766 0.040784788 0.12015183 -515.62906 0 1272100 -515.62906 -515.62906 0.01360052 0.014877906 0.0066178091 0.019305844 -515.62906 0 1272200 -515.62906 -515.62906 0.00030588275 0.00037032913 0.00043519542 0.00011212372 -515.62906 0 1272270 -515.62906 -515.62906 -8.9097166e-08 -1.89535e-08 -1.5543035e-07 -9.2907649e-08 -515.62906 0 Loop time of 1.21671 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.625920698 -515.629060867 -515.629060867 Force two-norm initial, final = 0.839315 1.48273e-10 Force max component initial, final = 0.784739 1.22816e-10 Final line search alpha, max atom move = 1 1.22816e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0223 | 1.0223 | 1.0223 | 0.0 | 84.02 Neigh | 0.048521 | 0.048521 | 0.048521 | 0.0 | 3.99 Comm | 0.036234 | 0.036234 | 0.036234 | 0.0 | 2.98 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.09 Other | | 0.1084 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272270 -515.6883 -515.6883 -266.47689 59.871178 -128.20307 -731.09879 -515.6883 0 1272300 -515.68975 -515.68975 -120.02688 -57.675361 -166.11056 -136.29471 -515.68975 0 1272400 -515.6899 -515.6899 -0.68562057 -0.8843729 -0.65320141 -0.51928742 -515.6899 0 1272500 -515.6899 -515.6899 -0.8529637 -0.27809584 -0.98455434 -1.2962409 -515.6899 0 1272600 -515.6899 -515.6899 -0.11484959 -0.17160756 -0.066861871 -0.10607935 -515.6899 0 1272700 -515.6899 -515.6899 -0.00029559941 -0.00084964853 0.00040790657 -0.00044505627 -515.6899 0 1272800 -515.6899 -515.6899 -3.3877463e-06 -3.1118525e-06 -3.6159253e-06 -3.435461e-06 -515.6899 0 1272900 -515.6899 -515.6899 1.4051682e-08 3.3243303e-08 5.9620543e-10 8.3155373e-09 -515.6899 0 1272925 -515.6899 -515.6899 -1.0053536e-08 -2.0872715e-08 1.1530503e-09 -1.0440943e-08 -515.6899 0 Loop time of 0.910375 on 1 procs for 655 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688298007 -515.689903046 -515.689903046 Force two-norm initial, final = 0.612541 1.93682e-11 Force max component initial, final = 0.577646 1.64868e-11 Final line search alpha, max atom move = 1 1.64868e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77285 | 0.77285 | 0.77285 | 0.0 | 84.89 Neigh | 0.029604 | 0.029604 | 0.029604 | 0.0 | 3.25 Comm | 0.026634 | 0.026634 | 0.026634 | 0.0 | 2.93 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.08 Other | | 0.08036 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272925 -515.72053 -515.72053 -136.8526 26.473341 -58.911028 -378.12013 -515.72053 0 1273000 -515.72093 -515.72093 -26.330045 -22.804577 -11.555834 -44.629724 -515.72093 0 1273100 -515.72094 -515.72094 1.9805928 4.9601256 -0.20155793 1.1832109 -515.72094 0 1273200 -515.72094 -515.72094 -0.2899522 -0.46796209 -0.060220841 -0.34167366 -515.72094 0 1273300 -515.72094 -515.72094 -0.41386337 0.083141608 -0.63444763 -0.69028408 -515.72094 0 1273400 -515.72094 -515.72094 -0.00018647391 -0.0026889354 0.0015049038 0.00062460991 -515.72094 0 1273413 -515.72094 -515.72094 0.0072747445 -0.011376882 0.023233031 0.0099680847 -515.72094 0 Loop time of 0.695738 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.720529009 -515.720939749 -515.720939749 Force two-norm initial, final = 0.313878 2.19459e-05 Force max component initial, final = 0.298699 1.83519e-05 Final line search alpha, max atom move = 1 1.83519e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58199 | 0.58199 | 0.58199 | 0.0 | 83.65 Neigh | 0.032037 | 0.032037 | 0.032037 | 0.0 | 4.60 Comm | 0.020597 | 0.020597 | 0.020597 | 0.0 | 2.96 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.08 Other | | 0.06042 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273413 -515.71857 -515.71857 67.244686 61.839032 28.355989 111.53904 -515.71857 0 1273500 -515.7187 -515.7187 -8.5361182 -10.868338 6.6766986 -21.416715 -515.7187 0 1273600 -515.7187 -515.7187 -0.28936283 -0.49983721 -0.47662191 0.10837063 -515.7187 0 1273700 -515.7187 -515.7187 -0.10789619 -0.17429606 0.13607416 -0.28546666 -515.7187 0 1273800 -515.7187 -515.7187 0.0035166429 -0.0089791946 -0.02779978 0.047328904 -515.7187 0 1273900 -515.7187 -515.7187 9.4485375e-05 -0.00021409346 0.00054917612 -5.162654e-05 -515.7187 0 1274000 -515.7187 -515.7187 8.9567842e-07 1.6426779e-06 1.1550801e-06 -1.1072275e-07 -515.7187 0 1274100 -515.7187 -515.7187 -6.5787411e-08 -3.5670596e-08 -2.0846071e-07 4.6769079e-08 -515.7187 0 1274200 -515.7187 -515.7187 1.6051768e-08 2.210842e-08 -1.5322283e-09 2.7579112e-08 -515.7187 0 1274207 -515.7187 -515.7187 2.422575e-08 1.6824381e-08 3.09978e-08 2.4855069e-08 -515.7187 0 Loop time of 1.10581 on 1 procs for 794 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.718567264 -515.718699364 -515.718699364 Force two-norm initial, final = 0.114551 3.42066e-11 Force max component initial, final = 0.0881033 2.44857e-11 Final line search alpha, max atom move = 1 2.44857e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95258 | 0.95258 | 0.95258 | 0.0 | 86.14 Neigh | 0.020164 | 0.020164 | 0.020164 | 0.0 | 1.82 Comm | 0.031915 | 0.031915 | 0.031915 | 0.0 | 2.89 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.09 Other | | 0.09999 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274207 -515.68424 -515.68424 173.56364 -40.430319 89.275629 471.84562 -515.68424 0 1274300 -515.6851 -515.6851 1.8849027 -2.8819036 -1.7056784 10.24229 -515.6851 0 1274400 -515.6851 -515.6851 1.4655481 -0.83260637 -0.67325646 5.9025071 -515.6851 0 1274500 -515.6851 -515.6851 1.5697042 3.2631925 1.3568943 0.089025677 -515.6851 0 1274600 -515.6851 -515.6851 -0.2658259 -0.13898751 -1.1242946 0.46580437 -515.6851 0 1274700 -515.6851 -515.6851 -0.0022950534 -0.030848115 -0.0026592729 0.026622228 -515.6851 0 1274800 -515.6851 -515.6851 -9.6101431e-05 -9.1010551e-05 -0.00011322877 -8.4064967e-05 -515.6851 0 1274900 -515.6851 -515.6851 -6.8366547e-07 5.2785035e-06 -2.1144564e-06 -5.2150436e-06 -515.6851 0 1275000 -515.6851 -515.6851 -5.5858641e-08 -2.7250869e-08 -7.0222404e-09 -1.3330281e-07 -515.6851 0 1275072 -515.6851 -515.6851 3.0818379e-09 1.0659067e-08 -7.6512294e-09 6.2376761e-09 -515.6851 0 Loop time of 1.16168 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.684235948 -515.685098462 -515.685098462 Force two-norm initial, final = 0.40473 1.49457e-11 Force max component initial, final = 0.37272 8.42136e-12 Final line search alpha, max atom move = 1 8.42136e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9991 | 0.9991 | 0.9991 | 0.0 | 86.00 Neigh | 0.025734 | 0.025734 | 0.025734 | 0.0 | 2.22 Comm | 0.033505 | 0.033505 | 0.033505 | 0.0 | 2.88 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.09 Other | | 0.1022 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25149 ave 25149 max 25149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25149 Ave neighs/atom = 216.802 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275072 -515.62402 -515.62402 176.15108 -250.63677 91.13382 687.95618 -515.62402 0 1275100 -515.62589 -515.62589 -15.739907 14.90154 -30.045399 -32.075862 -515.62589 0 1275200 -515.626 -515.626 4.6019612 10.966662 2.430561 0.40866042 -515.626 0 1275300 -515.62601 -515.62601 0.076182699 -0.70624633 0.87925444 0.055539989 -515.62601 0 1275400 -515.62601 -515.62601 0.00020964781 0.00094909008 -2.1813679e-05 -0.00029833296 -515.62601 0 1275500 -515.62601 -515.62601 1.7845629e-08 9.2109465e-08 1.0260083e-08 -4.8832662e-08 -515.62601 0 1275600 -515.62601 -515.62601 8.1559671e-08 -3.7748153e-08 6.7656806e-08 2.1477036e-07 -515.62601 0 1275700 -515.62601 -515.62601 -2.4803551e-09 -8.0737071e-09 8.5104624e-09 -7.8778206e-09 -515.62601 0 1275725 -515.62601 -515.62601 -2.9721682e-09 4.2777131e-11 -3.4577903e-09 -5.5014915e-09 -515.62601 0 Loop time of 0.924923 on 1 procs for 653 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.624015026 -515.626007442 -515.626007442 Force two-norm initial, final = 0.619841 6.20212e-12 Force max component initial, final = 0.543493 4.34586e-12 Final line search alpha, max atom move = 1 4.34586e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76881 | 0.76881 | 0.76881 | 0.0 | 83.12 Neigh | 0.047057 | 0.047057 | 0.047057 | 0.0 | 5.09 Comm | 0.027905 | 0.027905 | 0.027905 | 0.0 | 3.02 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.08 Other | | 0.08026 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275725 -515.54792 -515.54792 169.8869 -411.23472 71.288985 849.60644 -515.54792 0 1275800 -515.55084 -515.55084 -24.761066 -36.320925 -18.881024 -19.08125 -515.55084 0 1275900 -515.55087 -515.55087 0.32733084 0.43880235 0.41652651 0.12666367 -515.55087 0 1276000 -515.55087 -515.55087 -0.12582264 -0.27019881 -0.31313816 0.20586905 -515.55087 0 1276100 -515.55087 -515.55087 -0.020494432 -0.013555288 -0.033860813 -0.014067194 -515.55087 0 1276200 -515.55087 -515.55087 -3.0818492e-05 -7.926247e-05 -6.6285903e-06 -6.5644142e-06 -515.55087 0 1276267 -515.55087 -515.55087 -5.1177355e-06 -1.1373438e-05 -1.0661181e-06 -2.9136504e-06 -515.55087 0 Loop time of 0.823265 on 1 procs for 542 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.547918548 -515.550873673 -515.550873673 Force two-norm initial, final = 0.79193 9.82728e-09 Force max component initial, final = 0.671297 8.98971e-09 Final line search alpha, max atom move = 1 8.98971e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66383 | 0.66383 | 0.66383 | 0.0 | 80.63 Neigh | 0.061616 | 0.061616 | 0.061616 | 0.0 | 7.48 Comm | 0.025583 | 0.025583 | 0.025583 | 0.0 | 3.11 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.08 Other | | 0.07141 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25119 ave 25119 max 25119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25119 Ave neighs/atom = 216.543 Neighbor list builds = 91 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276267 -515.4641 -515.4641 213.90814 -464.73264 101.62112 1004.8359 -515.4641 0 1276300 -515.46766 -515.46766 -0.5212685 14.509825 30.934629 -47.008259 -515.46766 0 1276400 -515.46781 -515.46781 -4.9454054 -8.6884121 0.023378049 -6.1711821 -515.46781 0 1276500 -515.46781 -515.46781 1.8735962 3.4917312 2.8017871 -0.67272969 -515.46781 0 1276600 -515.46781 -515.46781 1.5748924 2.0856478 3.3843703 -0.74534092 -515.46781 0 1276700 -515.46781 -515.46781 0.028175239 -0.095655792 0.049846914 0.13033459 -515.46781 0 1276800 -515.46781 -515.46781 0.010895687 0.013221972 0.0085781363 0.010886953 -515.46781 0 1276900 -515.46781 -515.46781 0.00043763816 0.00095800567 0.001315433 -0.00096052417 -515.46781 0 1277000 -515.46781 -515.46781 -1.2058772e-07 4.6260668e-07 -7.4889637e-07 -7.5473469e-08 -515.46781 0 1277100 -515.46781 -515.46781 -3.0237686e-09 -6.6168759e-09 -8.7021849e-08 8.4567419e-08 -515.46781 0 1277114 -515.46781 -515.46781 1.8918448e-09 2.2787255e-09 1.7081926e-09 1.6886164e-09 -515.46781 0 Loop time of 1.17555 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.464103696 -515.467811672 -515.467811672 Force two-norm initial, final = 0.924742 6.48747e-12 Force max component initial, final = 0.794066 1.8015e-12 Final line search alpha, max atom move = 1 1.8015e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98254 | 0.98254 | 0.98254 | 0.0 | 83.58 Neigh | 0.054252 | 0.054252 | 0.054252 | 0.0 | 4.62 Comm | 0.035345 | 0.035345 | 0.035345 | 0.0 | 3.01 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.09 Other | | 0.1022 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277114 -515.38064 -515.38064 291.0436 -341.03015 135.02077 1079.1402 -515.38064 0 1277200 -515.38456 -515.38456 11.076963 8.6909252 18.61076 5.9292041 -515.38456 0 1277300 -515.38459 -515.38459 -0.47226925 1.6317551 -1.2510518 -1.7975111 -515.38459 0 1277400 -515.38459 -515.38459 -0.13103821 -0.32214494 -0.21737696 0.14640727 -515.38459 0 1277500 -515.38459 -515.38459 -0.015044097 -0.020998097 0.012006482 -0.036140675 -515.38459 0 1277600 -515.38459 -515.38459 2.5103673e-05 0.00010128711 -4.8150963e-05 2.217487e-05 -515.38459 0 1277700 -515.38459 -515.38459 1.5075872e-05 1.5269118e-05 1.3422762e-05 1.6535734e-05 -515.38459 0 1277800 -515.38459 -515.38459 3.4923286e-08 -9.8852326e-07 1.0112353e-06 8.2057807e-08 -515.38459 0 1277900 -515.38459 -515.38459 1.5067724e-08 -2.4187052e-09 -1.4223909e-08 6.1845786e-08 -515.38459 0 1277951 -515.38459 -515.38459 2.2047257e-10 -9.0234841e-10 -2.1955691e-09 3.7593352e-09 -515.38459 0 Loop time of 1.14766 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.380636525 -515.384594669 -515.384594669 Force two-norm initial, final = 0.948239 4.59294e-12 Force max component initial, final = 0.852944 2.97104e-12 Final line search alpha, max atom move = 1 2.97104e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97665 | 0.97665 | 0.97665 | 0.0 | 85.10 Neigh | 0.034784 | 0.034784 | 0.034784 | 0.0 | 3.03 Comm | 0.033115 | 0.033115 | 0.033115 | 0.0 | 2.89 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.09 Other | | 0.1019 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277951 -515.30417 -515.30417 306.08365 -295.43162 156.76521 1056.9174 -515.30417 0 1278000 -515.30765 -515.30765 -14.599585 -5.409948 -12.26422 -26.124587 -515.30765 0 1278100 -515.30776 -515.30776 0.2209099 0.65926001 -0.64098936 0.64445904 -515.30776 0 1278200 -515.30776 -515.30776 -1.1639711 -2.2752756 -1.3307147 0.11407704 -515.30776 0 1278300 -515.30776 -515.30776 0.29272148 0.48003828 0.23395618 0.16416998 -515.30776 0 1278400 -515.30776 -515.30776 -0.00023372641 -0.0040777467 0.0067799654 -0.0034033979 -515.30776 0 1278493 -515.30776 -515.30776 0.00033106682 0.00036453921 0.00046372184 0.0001649394 -515.30776 0 Loop time of 0.783094 on 1 procs for 542 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.304171833 -515.307760058 -515.307760058 Force two-norm initial, final = 0.919596 4.87406e-07 Force max component initial, final = 0.83558 3.66677e-07 Final line search alpha, max atom move = 1 3.66677e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64681 | 0.64681 | 0.64681 | 0.0 | 82.60 Neigh | 0.043167 | 0.043167 | 0.043167 | 0.0 | 5.51 Comm | 0.023741 | 0.023741 | 0.023741 | 0.0 | 3.03 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.08 Other | | 0.06862 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25043 ave 25043 max 25043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25043 Ave neighs/atom = 215.888 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278493 -515.23733 -515.23733 265.61274 -335.94754 172.08139 960.70439 -515.23733 0 1278500 -515.23932 -515.23932 -27.256267 -29.367526 -87.191207 34.789931 -515.23932 0 1278600 -515.24014 -515.24014 13.929759 54.088041 23.65497 -35.953733 -515.24014 0 1278700 -515.24015 -515.24015 2.0643874 0.52443299 1.0172525 4.6514768 -515.24015 0 1278800 -515.24015 -515.24015 0.40237282 0.26937434 0.62089107 0.31685304 -515.24015 0 1278900 -515.24015 -515.24015 0.0022683589 -0.0099791631 0.029557419 -0.012773179 -515.24015 0 1278929 -515.24015 -515.24015 -0.00056405799 -0.00080246482 -0.0015239426 0.00063423344 -515.24015 0 Loop time of 0.627082 on 1 procs for 436 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.237328133 -515.240149503 -515.240149503 Force two-norm initial, final = 0.851402 4.53292e-06 Force max component initial, final = 0.759706 1.20529e-06 Final line search alpha, max atom move = 1 1.20529e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51028 | 0.51028 | 0.51028 | 0.0 | 81.37 Neigh | 0.043264 | 0.043264 | 0.043264 | 0.0 | 6.90 Comm | 0.019315 | 0.019315 | 0.019315 | 0.0 | 3.08 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.08 Other | | 0.05361 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278929 -515.18248 -515.18248 276.55846 -202.65597 187.05177 845.27959 -515.18248 0 1279000 -515.18451 -515.18451 -15.385349 -36.462361 -5.8199371 -3.8737492 -515.18451 0 1279100 -515.18453 -515.18453 -0.076734618 0.5612868 0.034382023 -0.82587267 -515.18453 0 1279200 -515.18453 -515.18453 -0.0051187761 -0.099208353 0.020894097 0.062957928 -515.18453 0 1279300 -515.18453 -515.18453 -0.0079829567 0.019624894 0.0072499777 -0.050823742 -515.18453 0 1279400 -515.18453 -515.18453 -3.3454924e-06 6.271991e-05 7.1194717e-05 -0.0001439511 -515.18453 0 1279404 -515.18453 -515.18453 3.0745399e-06 2.7620031e-06 -1.195428e-06 7.6570447e-06 -515.18453 0 Loop time of 0.690928 on 1 procs for 475 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.182480784 -515.184529271 -515.184529271 Force two-norm initial, final = 0.73158 2.0061e-08 Force max component initial, final = 0.668582 6.05619e-09 Final line search alpha, max atom move = 1 6.05619e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57085 | 0.57085 | 0.57085 | 0.0 | 82.62 Neigh | 0.038128 | 0.038128 | 0.038128 | 0.0 | 5.52 Comm | 0.020983 | 0.020983 | 0.020983 | 0.0 | 3.04 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.08 Other | | 0.06025 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279404 -515.14183 -515.14183 278.87707 -78.675695 211.91088 703.39602 -515.14183 0 1279500 -515.14313 -515.14313 2.4107858 1.5676744 3.3281349 2.3365481 -515.14313 0 1279600 -515.14314 -515.14314 0.042914609 0.20894389 -0.33146374 0.25126368 -515.14314 0 1279672 -515.14314 -515.14314 -0.036837473 -0.050711717 0.0091393235 -0.068940027 -515.14314 0 Loop time of 0.381956 on 1 procs for 268 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.14183282 -515.143135515 -515.143135515 Force two-norm initial, final = 0.604628 7.05034e-05 Force max component initial, final = 0.556485 5.45417e-05 Final line search alpha, max atom move = 1 5.45417e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31602 | 0.31602 | 0.31602 | 0.0 | 82.74 Neigh | 0.020648 | 0.020648 | 0.020648 | 0.0 | 5.41 Comm | 0.011559 | 0.011559 | 0.011559 | 0.0 | 3.03 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.08 Other | | 0.03336 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279672 -515.11627 -515.11627 229.25186 -6.9524895 163.19977 531.50831 -515.11627 0 1279700 -515.11685 -515.11685 0.099568525 13.392712 -35.956607 22.862601 -515.11685 0 1279800 -515.11691 -515.11691 1.4778637 2.1414776 1.4197105 0.8724029 -515.11691 0 1279900 -515.11691 -515.11691 -0.24075649 0.19860241 -0.81402702 -0.10684487 -515.11691 0 1280000 -515.11691 -515.11691 -0.086243454 0.1106764 -0.28023486 -0.089171906 -515.11691 0 1280100 -515.11691 -515.11691 -0.18267125 -0.1896257 -0.26994536 -0.088442691 -515.11691 0 1280200 -515.11691 -515.11691 -0.00014759271 0.00041628841 -0.00072117695 -0.00013788958 -515.11691 0 1280300 -515.11691 -515.11691 -7.2595576e-06 -8.2505601e-06 -4.7056994e-06 -8.8224131e-06 -515.11691 0 1280400 -515.11691 -515.11691 1.1130329e-08 2.7051442e-08 3.7988452e-09 2.5407005e-09 -515.11691 0 1280500 -515.11691 -515.11691 1.0753393e-08 2.3142016e-08 -6.3208996e-09 1.5439062e-08 -515.11691 0 1280541 -515.11691 -515.11691 6.5121721e-09 1.2046784e-08 5.8312142e-09 1.6585177e-09 -515.11691 0 Loop time of 1.20289 on 1 procs for 869 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.116272038 -515.116909819 -515.116909819 Force two-norm initial, final = 0.451492 1.07603e-11 Force max component initial, final = 0.420592 9.53477e-12 Final line search alpha, max atom move = 1 9.53477e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 85.85 Neigh | 0.023956 | 0.023956 | 0.023956 | 0.0 | 1.99 Comm | 0.034827 | 0.034827 | 0.034827 | 0.0 | 2.90 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.09 Other | | 0.1102 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280541 -515.1054 -515.1054 167.52832 73.021148 72.878417 356.6854 -515.1054 0 1280600 -515.10559 -515.10559 4.3237917 -5.3663618 11.537225 6.8005118 -515.10559 0 1280700 -515.1056 -515.1056 0.22474151 -0.75086624 3.7716366 -2.3465458 -515.1056 0 1280800 -515.1056 -515.1056 -0.79815337 0.42948987 -2.1826881 -0.64126185 -515.1056 0 1280900 -515.1056 -515.1056 0.64764446 0.66715333 0.68933919 0.58644087 -515.1056 0 1281000 -515.1056 -515.1056 0.013768879 0.00072122208 0.023977224 0.016608192 -515.1056 0 1281100 -515.1056 -515.1056 0.013525368 0.00079912694 0.025213756 0.01456322 -515.1056 0 1281200 -515.1056 -515.1056 0.00075849647 3.890251e-05 -0.00044905543 0.0026856423 -515.1056 0 1281300 -515.1056 -515.1056 -3.5935272e-06 -5.5188221e-06 4.3848275e-06 -9.6465871e-06 -515.1056 0 1281400 -515.1056 -515.1056 -7.7965445e-09 -1.373814e-08 2.723023e-09 -1.2374516e-08 -515.1056 0 1281497 -515.1056 -515.1056 1.0399167e-08 2.349887e-08 -7.5484365e-10 8.4534741e-09 -515.1056 0 Loop time of 1.29708 on 1 procs for 956 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.105402588 -515.105598792 -515.105598792 Force two-norm initial, final = 0.297623 2.10766e-11 Force max component initial, final = 0.282301 1.86003e-11 Final line search alpha, max atom move = 1 1.86003e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1158 | 1.1158 | 1.1158 | 0.0 | 86.03 Neigh | 0.024419 | 0.024419 | 0.024419 | 0.0 | 1.88 Comm | 0.037708 | 0.037708 | 0.037708 | 0.0 | 2.91 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.09 Other | | 0.1178 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25043 ave 25043 max 25043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25043 Ave neighs/atom = 215.888 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281497 -515.10887 -515.10887 100.04348 123.05702 30.888812 146.18461 -515.10887 0 1281500 -515.10888 -515.10888 48.443534 27.518552 45.196503 72.615547 -515.10888 0 1281600 -515.10891 -515.10891 -1.8283372 -0.39833845 -1.1977987 -3.8888744 -515.10891 0 1281700 -515.10891 -515.10891 1.3446456 1.1389622 1.1053524 1.7896221 -515.10891 0 1281800 -515.10891 -515.10891 -0.39740185 -0.58394325 -0.59045043 -0.017811857 -515.10891 0 1281900 -515.10891 -515.10891 -0.4140623 -0.39595546 -0.47197956 -0.37425188 -515.10891 0 1282000 -515.10891 -515.10891 0.17473118 0.18434841 0.18661316 0.15323195 -515.10891 0 1282100 -515.10891 -515.10891 7.3681073e-05 -0.00080775958 -0.00064200199 0.0016708048 -515.10891 0 1282200 -515.10891 -515.10891 5.1753151e-05 0.0012698647 0.00063791898 -0.0017525243 -515.10891 0 1282205 -515.10891 -515.10891 -2.6047565e-05 0.00082310029 0.00074502405 -0.001646267 -515.10891 0 Loop time of 0.963261 on 1 procs for 708 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.108872597 -515.10891161 -515.10891161 Force two-norm initial, final = 0.15501 1.59144e-06 Force max component initial, final = 0.115712 1.30312e-06 Final line search alpha, max atom move = 1 1.30312e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83671 | 0.83671 | 0.83671 | 0.0 | 86.86 Neigh | 0.0083101 | 0.0083101 | 0.0083101 | 0.0 | 0.86 Comm | 0.02766 | 0.02766 | 0.02766 | 0.0 | 2.87 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.09 Other | | 0.08956 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282205 -515.12518 -515.12518 -27.244486 170.33541 -74.530219 -177.53865 -515.12518 0 1282300 -515.12541 -515.12541 5.175923 7.4402532 8.1016898 -0.014174002 -515.12541 0 1282400 -515.12541 -515.12541 0.36694673 2.258106 -1.4825476 0.32528175 -515.12541 0 1282500 -515.12541 -515.12541 0.58254566 0.67011401 0.19828199 0.87924098 -515.12541 0 1282600 -515.12541 -515.12541 0.0024340743 0.035271174 -0.00052258715 -0.027446364 -515.12541 0 1282700 -515.12541 -515.12541 -0.0029153079 -0.005262789 0.006272085 -0.0097552198 -515.12541 0 1282769 -515.12541 -515.12541 -0.00020860716 -0.0003560878 0.000159538 -0.00042927168 -515.12541 0 Loop time of 0.776762 on 1 procs for 564 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.125179921 -515.125410778 -515.125410778 Force two-norm initial, final = 0.216183 4.96109e-07 Force max component initial, final = 0.140538 3.39815e-07 Final line search alpha, max atom move = 1 3.39815e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66648 | 0.66648 | 0.66648 | 0.0 | 85.80 Neigh | 0.015843 | 0.015843 | 0.015843 | 0.0 | 2.04 Comm | 0.022579 | 0.022579 | 0.022579 | 0.0 | 2.91 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.09 Other | | 0.07108 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282769 -515.15349 -515.15349 -86.153369 186.88849 -150.26799 -295.0806 -515.15349 0 1282800 -515.15411 -515.15411 -21.248313 24.07913 -65.901435 -21.922634 -515.15411 0 1282900 -515.15413 -515.15413 -1.6284295 0.4468614 -3.3002968 -2.0318532 -515.15413 0 1283000 -515.15414 -515.15414 0.59048897 0.59162048 0.55205869 0.62778775 -515.15414 0 1283100 -515.15414 -515.15414 -0.024884167 -0.168597 -0.095940017 0.18988451 -515.15414 0 1283200 -515.15414 -515.15414 -9.5348029e-05 -0.00085851666 -0.0017495044 0.002321977 -515.15414 0 1283300 -515.15414 -515.15414 1.5895184e-05 -0.00014637434 -0.00010860266 0.00030266255 -515.15414 0 1283400 -515.15414 -515.15414 4.5134612e-05 1.6601258e-05 3.9873214e-05 7.8929365e-05 -515.15414 0 1283500 -515.15414 -515.15414 -2.9986724e-07 -9.1081763e-08 -4.9291589e-07 -3.1560406e-07 -515.15414 0 1283600 -515.15414 -515.15414 5.900779e-08 7.6487196e-08 4.9957568e-08 5.0578605e-08 -515.15414 0 1283645 -515.15414 -515.15414 7.3363081e-10 -5.730033e-11 1.4776577e-10 2.110427e-09 -515.15414 0 Loop time of 1.18678 on 1 procs for 876 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.153490828 -515.154135085 -515.154135085 Force two-norm initial, final = 0.324601 4.59025e-12 Force max component initial, final = 0.233574 1.67053e-12 Final line search alpha, max atom move = 1 1.67053e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0144 | 1.0144 | 1.0144 | 0.0 | 85.48 Neigh | 0.028568 | 0.028568 | 0.028568 | 0.0 | 2.41 Comm | 0.034863 | 0.034863 | 0.034863 | 0.0 | 2.94 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.08 Other | | 0.1077 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283645 -515.19436 -515.19436 -152.99812 222.33833 -124.8369 -556.49579 -515.19436 0 1283700 -515.19566 -515.19566 22.268673 26.11433 47.707381 -7.0156912 -515.19566 0 1283800 -515.19572 -515.19572 1.8595135 11.067238 1.3699199 -6.8586174 -515.19572 0 1283900 -515.19572 -515.19572 0.43450557 -0.020260659 0.63745346 0.68632391 -515.19572 0 1284000 -515.19572 -515.19572 0.2301254 0.46128381 -0.1819854 0.41107778 -515.19572 0 1284070 -515.19572 -515.19572 0.0023295426 0.0025763214 0.00072069065 0.0036916157 -515.19572 0 Loop time of 0.633757 on 1 procs for 425 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.194364508 -515.195720736 -515.195720736 Force two-norm initial, final = 0.512987 7.56105e-06 Force max component initial, final = 0.440461 2.92194e-06 Final line search alpha, max atom move = 1 2.92194e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49259 | 0.49259 | 0.49259 | 0.0 | 77.73 Neigh | 0.06704 | 0.06704 | 0.06704 | 0.0 | 10.58 Comm | 0.020717 | 0.020717 | 0.020717 | 0.0 | 3.27 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.08 Other | | 0.0528 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25093 ave 25093 max 25093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25093 Ave neighs/atom = 216.319 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284070 -515.24795 -515.24795 -250.9293 231.89021 -111.11405 -873.56408 -515.24795 0 1284100 -515.25005 -515.25005 14.961321 61.583359 75.510577 -92.209971 -515.25005 0 1284200 -515.25034 -515.25034 20.692501 26.345716 -0.16719101 35.898979 -515.25034 0 1284300 -515.25036 -515.25036 -0.59126358 -0.54364975 -0.63644406 -0.59369695 -515.25036 0 1284400 -515.25037 -515.25037 0.13794689 -0.3081694 0.089351063 0.63265899 -515.25037 0 1284500 -515.25037 -515.25037 -0.0616958 -0.076208899 -0.16317157 0.054293063 -515.25037 0 1284600 -515.25037 -515.25037 -0.10723279 -0.36589369 -0.064290495 0.10848581 -515.25037 0 1284700 -515.25037 -515.25037 -0.04334023 0.013299092 -0.0069391152 -0.13638067 -515.25037 0 1284800 -515.25037 -515.25037 -0.012098873 0.014668953 -0.046017407 -0.0049481667 -515.25037 0 1284854 -515.25037 -515.25037 -3.172594e-05 -1.7349265e-05 -6.78338e-06 -7.1045176e-05 -515.25037 0 Loop time of 1.12897 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.247946048 -515.250366733 -515.250366733 Force two-norm initial, final = 0.750811 9.47362e-08 Force max component initial, final = 0.691316 5.6227e-08 Final line search alpha, max atom move = 1 5.6227e-08 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90544 | 0.90544 | 0.90544 | 0.0 | 80.20 Neigh | 0.090885 | 0.090885 | 0.090885 | 0.0 | 8.05 Comm | 0.035405 | 0.035405 | 0.035405 | 0.0 | 3.14 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.08 Other | | 0.09614 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 Neighbor list builds = 140 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284854 -515.31314 -515.31314 -286.99898 258.9806 -93.37652 -1026.601 -515.31314 0 1284900 -515.31621 -515.31621 -22.109214 -39.033222 -29.713027 2.4186062 -515.31621 0 1285000 -515.31641 -515.31641 2.3232543 2.6587121 2.6372329 1.6738179 -515.31641 0 1285100 -515.31641 -515.31641 -0.44981857 -0.71756282 2.4893318 -3.1212247 -515.31641 0 1285200 -515.31641 -515.31641 0.9739069 2.4373041 -1.2972488 1.7816654 -515.31641 0 1285300 -515.31641 -515.31641 0.25398141 0.32129795 0.45790259 -0.017256306 -515.31641 0 1285400 -515.31641 -515.31641 0.018936915 0.067758838 0.041757558 -0.052705652 -515.31641 0 1285455 -515.31641 -515.31641 0.012028099 0.023836236 0.051987633 -0.039739574 -515.31641 0 Loop time of 0.851985 on 1 procs for 601 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.313142274 -515.316411645 -515.316411645 Force two-norm initial, final = 0.875165 6.19388e-05 Force max component initial, final = 0.812246 4.11232e-05 Final line search alpha, max atom move = 1 4.11232e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70666 | 0.70666 | 0.70666 | 0.0 | 82.94 Neigh | 0.041895 | 0.041895 | 0.041895 | 0.0 | 4.92 Comm | 0.026672 | 0.026672 | 0.026672 | 0.0 | 3.13 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.08 Other | | 0.07592 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285455 -515.38808 -515.38808 -306.12244 217.03044 -80.851117 -1054.5466 -515.38808 0 1285500 -515.39162 -515.39162 55.481614 113.61763 5.2993507 47.527858 -515.39162 0 1285600 -515.3919 -515.3919 -13.497598 -13.682767 -26.288803 -0.52122509 -515.3919 0 1285700 -515.39191 -515.39191 -0.50022673 6.3932366 -3.44372 -4.4501968 -515.39191 0 1285800 -515.39191 -515.39191 0.40023547 1.6122507 -1.0425073 0.63096301 -515.39191 0 1285900 -515.39191 -515.39191 -0.27618655 -0.57492848 -0.081663097 -0.17196807 -515.39191 0 1285963 -515.39191 -515.39191 0.013591802 0.021909566 0.007973188 0.010892651 -515.39191 0 Loop time of 0.778077 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.388079485 -515.391910555 -515.391910555 Force two-norm initial, final = 0.893447 2.98352e-05 Force max component initial, final = 0.834136 1.73228e-05 Final line search alpha, max atom move = 1 1.73228e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59852 | 0.59852 | 0.59852 | 0.0 | 76.92 Neigh | 0.088586 | 0.088586 | 0.088586 | 0.0 | 11.39 Comm | 0.025797 | 0.025797 | 0.025797 | 0.0 | 3.32 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.07 Other | | 0.06448 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25162 ave 25162 max 25162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25162 Ave neighs/atom = 216.914 Neighbor list builds = 135 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285963 -515.46908 -515.46908 -267.56311 284.61021 -85.70785 -1001.5917 -515.46908 0 1286000 -515.47272 -515.47272 -66.251505 -202.75363 83.623569 -79.62445 -515.47272 0 1286100 -515.47297 -515.47297 20.238253 7.756357 8.8776935 44.08071 -515.47297 0 1286200 -515.47297 -515.47297 1.2808692 2.0754784 1.4949059 0.27222323 -515.47297 0 1286300 -515.47297 -515.47297 0.14935581 0.12186563 0.16519778 0.16100402 -515.47297 0 1286400 -515.47297 -515.47297 -0.012250336 -0.010690773 -0.015695314 -0.010364922 -515.47297 0 1286500 -515.47297 -515.47297 -4.5167893e-06 -1.0915746e-06 -5.2371904e-06 -7.2216028e-06 -515.47297 0 1286569 -515.47297 -515.47297 4.2734503e-06 3.7971036e-06 2.2327588e-06 6.7904884e-06 -515.47297 0 Loop time of 0.870238 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.469075204 -515.472973859 -515.472973859 Force two-norm initial, final = 0.867199 6.45356e-09 Force max component initial, final = 0.792009 5.37018e-09 Final line search alpha, max atom move = 1 5.37018e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71672 | 0.71672 | 0.71672 | 0.0 | 82.36 Neigh | 0.049663 | 0.049663 | 0.049663 | 0.0 | 5.71 Comm | 0.026662 | 0.026662 | 0.026662 | 0.0 | 3.06 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.09 Other | | 0.07631 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286569 -515.55049 -515.55049 -265.52725 282.42403 -140.06702 -938.93876 -515.55049 0 1286600 -515.55347 -515.55347 -80.997746 -66.761793 17.888855 -194.1203 -515.55347 0 1286700 -515.55392 -515.55392 25.183872 35.534712 47.146072 -7.1291669 -515.55392 0 1286800 -515.55395 -515.55395 2.3281064 -4.1311938 2.9547829 8.1607301 -515.55395 0 1286900 -515.55395 -515.55395 2.5918206 -0.32019327 1.5886118 6.5070432 -515.55395 0 1287000 -515.55396 -515.55396 1.8510339 0.71625412 2.6740764 2.1627711 -515.55396 0 1287100 -515.55396 -515.55396 -0.016373966 0.17208424 -0.12635534 -0.094850801 -515.55396 0 1287200 -515.55396 -515.55396 0.08207239 0.10391303 -0.0050449165 0.14734906 -515.55396 0 1287300 -515.55396 -515.55396 0.066242093 0.14331604 -0.0069644171 0.062374658 -515.55396 0 1287400 -515.55396 -515.55396 -0.00020773321 -0.00023988132 -0.00023328771 -0.0001500306 -515.55396 0 1287500 -515.55396 -515.55396 -2.3254416e-06 -1.5082911e-06 -3.9547447e-06 -1.5132891e-06 -515.55396 0 1287600 -515.55396 -515.55396 -2.4295588e-07 1.9467829e-07 -6.9554112e-07 -2.2800481e-07 -515.55396 0 1287700 -515.55396 -515.55396 -4.0999793e-08 1.702618e-09 2.5800948e-08 -1.5050295e-07 -515.55396 0 1287800 -515.55396 -515.55396 -6.2684022e-09 -3.1012552e-09 -1.4707307e-09 -1.4233221e-08 -515.55396 0 1287864 -515.55396 -515.55396 1.8009348e-09 3.3806297e-09 7.8855619e-09 -5.8633872e-09 -515.55396 0 Loop time of 1.83874 on 1 procs for 1295 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.550487318 -515.553955183 -515.553955183 Force two-norm initial, final = 0.821522 1.33593e-11 Force max component initial, final = 0.742241 6.2324e-12 Final line search alpha, max atom move = 1 6.2324e-12 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5293 | 1.5293 | 1.5293 | 0.0 | 83.17 Neigh | 0.08824 | 0.08824 | 0.08824 | 0.0 | 4.80 Comm | 0.055777 | 0.055777 | 0.055777 | 0.0 | 3.03 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.02 Modify | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.08 Other | | 0.1636 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 137 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287864 -515.62474 -515.62474 -269.07433 190.42208 -185.81329 -811.83179 -515.62474 0 1287900 -515.627 -515.627 -48.076347 -59.544478 -31.644985 -53.039576 -515.627 0 1288000 -515.62716 -515.62716 2.7335604 5.0260631 1.7711187 1.4034993 -515.62716 0 1288100 -515.62716 -515.62716 -1.0342754 0.56844644 -3.4457188 -0.22555385 -515.62716 0 1288200 -515.62716 -515.62716 0.22034707 -0.28252363 0.25064716 0.69291767 -515.62716 0 1288300 -515.62716 -515.62716 -0.029622924 -0.0020358174 -0.038253361 -0.048579593 -515.62716 0 1288400 -515.62716 -515.62716 -0.014282357 -0.00062304505 -0.010580342 -0.031643684 -515.62716 0 1288500 -515.62716 -515.62716 -0.0020391381 -0.0046031949 -0.0028327739 0.0013185546 -515.62716 0 1288600 -515.62716 -515.62716 -0.0015005454 -0.0015542055 -0.0015507528 -0.0013966779 -515.62716 0 1288700 -515.62716 -515.62716 4.4686658e-07 3.140077e-07 4.8615616e-07 5.4043588e-07 -515.62716 0 1288773 -515.62716 -515.62716 3.7467797e-08 1.0464746e-07 6.1133007e-08 -5.3377074e-08 -515.62716 0 Loop time of 1.25212 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.624740266 -515.627163036 -515.627163036 Force two-norm initial, final = 0.707702 1.0481e-10 Force max component initial, final = 0.641588 8.26702e-11 Final line search alpha, max atom move = 1 8.26702e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 85.14 Neigh | 0.033509 | 0.033509 | 0.033509 | 0.0 | 2.68 Comm | 0.037137 | 0.037137 | 0.037137 | 0.0 | 2.97 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.08 Other | | 0.1142 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288773 -515.67954 -515.67954 -243.90477 75.673642 -211.0979 -596.29004 -515.67954 0 1288800 -515.68066 -515.68066 -107.36905 -105.36818 -81.53319 -135.20578 -515.68066 0 1288900 -515.68073 -515.68073 0.060002622 -0.4222249 0.53568028 0.066552488 -515.68073 0 1289000 -515.68073 -515.68073 -0.0076051073 -0.074781224 0.0035207368 0.048445165 -515.68073 0 1289100 -515.68073 -515.68073 0.01119305 0.0019955238 0.013124384 0.018459244 -515.68073 0 1289200 -515.68073 -515.68073 1.4035757e-05 6.1313013e-06 6.3782575e-07 3.5338143e-05 -515.68073 0 1289300 -515.68073 -515.68073 -2.4620116e-08 1.1042139e-08 -1.7533459e-08 -6.7369028e-08 -515.68073 0 1289400 -515.68073 -515.68073 -6.6509747e-10 1.182881e-09 -5.7447107e-09 2.5665373e-09 -515.68073 0 1289432 -515.68073 -515.68073 2.0951779e-10 3.7902927e-09 -5.5322007e-09 2.3704613e-09 -515.68073 0 Loop time of 0.939244 on 1 procs for 659 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679537483 -515.680726442 -515.680726442 Force two-norm initial, final = 0.52496 5.79335e-12 Force max component initial, final = 0.471137 4.37073e-12 Final line search alpha, max atom move = 1 4.37073e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78368 | 0.78368 | 0.78368 | 0.0 | 83.44 Neigh | 0.041274 | 0.041274 | 0.041274 | 0.0 | 4.39 Comm | 0.028547 | 0.028547 | 0.028547 | 0.0 | 3.04 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.05 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.08 Other | | 0.08451 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289432 -515.70473 -515.70473 -144.65842 33.011796 -152.30302 -314.68405 -515.70473 0 1289500 -515.70499 -515.70499 -9.6632634 -10.536613 -9.3070427 -9.1461343 -515.70499 0 1289600 -515.705 -515.705 0.69743537 3.0176655 0.87466079 -1.8000202 -515.705 0 1289700 -515.70501 -515.70501 -1.5706544 -0.75952805 -3.687361 -0.26507412 -515.70501 0 1289800 -515.70501 -515.70501 0.92690212 0.81303301 1.0253441 0.94232924 -515.70501 0 1289900 -515.70501 -515.70501 -0.0054282367 -0.1606165 -0.028503142 0.17283493 -515.70501 0 1290000 -515.70501 -515.70501 -0.10040548 -0.09978017 -0.069925701 -0.13151058 -515.70501 0 1290100 -515.70501 -515.70501 -0.00059830694 0.0024510055 0.00069216455 -0.0049380908 -515.70501 0 1290159 -515.70501 -515.70501 0.00022658853 0.00069427423 0.0013658218 -0.0013803304 -515.70501 0 Loop time of 1.00688 on 1 procs for 727 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704726765 -515.705006287 -515.705006287 Force two-norm initial, final = 0.285007 1.76396e-06 Force max component initial, final = 0.248595 1.09044e-06 Final line search alpha, max atom move = 1 1.09044e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85466 | 0.85466 | 0.85466 | 0.0 | 84.88 Neigh | 0.029795 | 0.029795 | 0.029795 | 0.0 | 2.96 Comm | 0.029808 | 0.029808 | 0.029808 | 0.0 | 2.96 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.09 Other | | 0.09151 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290159 -515.69579 -515.69579 65.63197 73.946867 -50.932408 173.88145 -515.69579 0 1290200 -515.69599 -515.69599 -6.3399759 -27.715635 7.4597186 1.2359883 -515.69599 0 1290300 -515.696 -515.696 0.27243776 -4.1624716 0.22224752 4.7575373 -515.696 0 1290400 -515.696 -515.696 -0.35074301 -0.78068856 -0.075306208 -0.19623426 -515.696 0 1290500 -515.696 -515.696 -0.34334646 -0.10061022 -0.52605858 -0.40337058 -515.696 0 1290600 -515.696 -515.696 -0.034151121 -0.069920332 0.015026082 -0.047559113 -515.696 0 1290700 -515.696 -515.696 -2.8737509e-05 1.9166905e-05 -9.0475194e-05 -1.4904236e-05 -515.696 0 1290717 -515.696 -515.696 2.107578e-05 4.9572711e-05 2.970032e-05 -1.604569e-05 -515.696 0 Loop time of 0.796806 on 1 procs for 558 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.695789948 -515.696000224 -515.696000224 Force two-norm initial, final = 0.167653 4.89775e-08 Force max component initial, final = 0.137351 3.9159e-08 Final line search alpha, max atom move = 1 3.9159e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67444 | 0.67444 | 0.67444 | 0.0 | 84.64 Neigh | 0.025551 | 0.025551 | 0.025551 | 0.0 | 3.21 Comm | 0.023742 | 0.023742 | 0.023742 | 0.0 | 2.98 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.09 Other | | 0.07226 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290717 -515.65475 -515.65475 210.91347 43.445522 6.5343559 582.76055 -515.65475 0 1290800 -515.65594 -515.65594 19.461274 15.985457 27.847609 14.550757 -515.65594 0 1290900 -515.65595 -515.65595 0.24541655 -0.89134264 -1.1979561 2.8255484 -515.65595 0 1291000 -515.65595 -515.65595 -0.12622109 -0.14366308 -0.16028571 -0.074714501 -515.65595 0 1291100 -515.65595 -515.65595 0.00056299104 0.0028813813 -0.0039592609 0.0027668527 -515.65595 0 1291200 -515.65595 -515.65595 -0.0010229687 -0.00054193923 -0.0011582017 -0.0013687652 -515.65595 0 1291300 -515.65595 -515.65595 5.6776439e-07 1.0710448e-06 1.0144945e-06 -3.8224612e-07 -515.65595 0 1291400 -515.65595 -515.65595 6.7057679e-08 7.3152849e-08 6.0228374e-08 6.7791813e-08 -515.65595 0 1291416 -515.65595 -515.65595 -1.359259e-08 -2.2282306e-08 2.2216857e-08 -4.0712322e-08 -515.65595 0 Loop time of 0.983444 on 1 procs for 699 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.65475004 -515.655946924 -515.655946924 Force two-norm initial, final = 0.488812 5.36295e-11 Force max component initial, final = 0.460349 3.21594e-11 Final line search alpha, max atom move = 1 3.21594e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83058 | 0.83058 | 0.83058 | 0.0 | 84.46 Neigh | 0.033978 | 0.033978 | 0.033978 | 0.0 | 3.45 Comm | 0.029324 | 0.029324 | 0.029324 | 0.0 | 2.98 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.09 Other | | 0.08853 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291416 -515.58856 -515.58856 204.43651 -193.17736 12.511077 793.97583 -515.58856 0 1291500 -515.59095 -515.59095 -3.5629361 -7.596155 1.5806044 -4.6732578 -515.59095 0 1291600 -515.59098 -515.59098 0.455498 4.9972749 -2.2372794 -1.3935014 -515.59098 0 1291700 -515.59098 -515.59098 -2.2873515 -2.5153525 -2.534099 -1.8126031 -515.59098 0 1291800 -515.59098 -515.59098 -0.5807934 0.67606771 -0.84654546 -1.5719025 -515.59098 0 1291840 -515.59098 -515.59098 -0.070788065 -0.16228281 -0.15946415 0.10938276 -515.59098 0 Loop time of 0.599342 on 1 procs for 424 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.588557877 -515.590981712 -515.590981712 Force two-norm initial, final = 0.68682 0.000205666 Force max component initial, final = 0.627284 0.000128249 Final line search alpha, max atom move = 1 0.000128249 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49314 | 0.49314 | 0.49314 | 0.0 | 82.28 Neigh | 0.03469 | 0.03469 | 0.03469 | 0.0 | 5.79 Comm | 0.018504 | 0.018504 | 0.018504 | 0.0 | 3.09 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.08 Other | | 0.05243 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291840 -515.5068 -515.5068 208.17172 -349.86301 29.446921 944.93125 -515.5068 0 1291900 -515.51033 -515.51033 18.750791 -15.827843 69.10459 2.9756272 -515.51033 0 1292000 -515.5104 -515.5104 -0.82543434 0.15565737 -1.3328463 -1.2991141 -515.5104 0 1292100 -515.5104 -515.5104 0.0092172969 0.054993559 0.018555717 -0.045897386 -515.5104 0 1292200 -515.5104 -515.5104 -0.00096453727 -0.023561971 0.025332263 -0.0046639043 -515.5104 0 1292300 -515.5104 -515.5104 5.1987024e-05 0.00011248022 8.7191801e-05 -4.371095e-05 -515.5104 0 1292400 -515.5104 -515.5104 -7.5466874e-07 7.2570373e-06 -5.2737744e-06 -4.2472691e-06 -515.5104 0 1292500 -515.5104 -515.5104 -6.9349872e-10 -9.7594346e-09 2.631041e-08 -1.8631472e-08 -515.5104 0 1292600 -515.5104 -515.5104 -1.3392779e-08 -2.676748e-08 -1.6000523e-08 2.5896657e-09 -515.5104 0 1292700 -515.5104 -515.5104 -1.9098338e-08 -1.4800556e-08 -2.1154887e-08 -2.1339571e-08 -515.5104 0 1292790 -515.5104 -515.5104 -2.9131412e-09 -1.1685003e-09 -6.4575909e-09 -1.1133324e-09 -515.5104 0 Loop time of 1.32782 on 1 procs for 950 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.506801916 -515.510397931 -515.510397931 Force two-norm initial, final = 0.84672 5.48786e-12 Force max component initial, final = 0.746661 5.10327e-12 Final line search alpha, max atom move = 1 5.10327e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1241 | 1.1241 | 1.1241 | 0.0 | 84.65 Neigh | 0.041365 | 0.041365 | 0.041365 | 0.0 | 3.12 Comm | 0.039695 | 0.039695 | 0.039695 | 0.0 | 2.99 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.08 Other | | 0.1214 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292790 -515.41846 -515.41846 258.23429 -393.46811 62.028809 1106.1422 -515.41846 0 1292800 -515.42219 -515.42219 -77.08338 31.459543 -85.952266 -176.75742 -515.42219 0 1292900 -515.4229 -515.4229 -1.7022035 13.285549 37.263274 -55.655434 -515.4229 0 1293000 -515.42291 -515.42291 0.63593824 0.14631021 1.007064 0.75444046 -515.42291 0 1293100 -515.42291 -515.42291 0.31250291 0.4002842 0.5742174 -0.036992875 -515.42291 0 1293200 -515.42291 -515.42291 -0.056885047 0.1556932 -0.32773152 0.0013831783 -515.42291 0 1293300 -515.42291 -515.42291 0.057181902 -0.081425553 0.30956042 -0.056589159 -515.42291 0 1293400 -515.42291 -515.42291 0.0015043426 0.0062824256 -0.048589697 0.046820299 -515.42291 0 1293500 -515.42291 -515.42291 -0.043262312 -0.057940152 -0.088097223 0.016250439 -515.42291 0 1293574 -515.42291 -515.42291 4.8722349e-05 0.00030341935 0.00018183468 -0.00033908699 -515.42291 0 Loop time of 1.11195 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.418455292 -515.422913107 -515.422913107 Force two-norm initial, final = 0.981827 4.16728e-07 Force max component initial, final = 0.874207 2.6795e-07 Final line search alpha, max atom move = 1 2.6795e-07 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92628 | 0.92628 | 0.92628 | 0.0 | 83.30 Neigh | 0.051286 | 0.051286 | 0.051286 | 0.0 | 4.61 Comm | 0.033636 | 0.033636 | 0.033636 | 0.0 | 3.02 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.04 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.09 Other | | 0.09931 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293574 -515.4802 -515.4802 -194.18365 -11.980201 117.58462 -688.15537 -515.4802 0 1293600 -515.48158 -515.48158 -17.839198 81.958309 -3.8186049 -131.6573 -515.48158 0 1293700 -515.48175 -515.48175 -16.395185 -5.3955181 -33.214012 -10.576025 -515.48175 0 1293800 -515.48175 -515.48175 0.84657408 0.54964964 -0.93398248 2.9240551 -515.48175 0 1293900 -515.48175 -515.48175 0.07597837 1.0478807 -0.82740547 0.0074599043 -515.48175 0 1294000 -515.48175 -515.48175 0.092907953 0.26224409 -0.015526496 0.03200627 -515.48175 0 1294100 -515.48175 -515.48175 0.11113754 0.023475168 0.28298702 0.026950432 -515.48175 0 1294200 -515.48175 -515.48175 0.013543668 0.0020584698 0.010771142 0.027801394 -515.48175 0 1294300 -515.48175 -515.48175 -0.00077162234 0.00073483595 -0.0036583527 0.0006086497 -515.48175 0 1294400 -515.48175 -515.48175 1.4512656e-08 -1.5251927e-07 1.4085847e-07 5.5198766e-08 -515.48175 0 1294500 -515.48175 -515.48175 2.7971703e-09 -1.8172252e-09 1.0349253e-09 9.1738108e-09 -515.48175 0 1294549 -515.48175 -515.48175 2.1894636e-08 1.7325143e-08 1.5269735e-08 3.3089029e-08 -515.48175 0 Loop time of 1.36986 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.480199133 -515.481753138 -515.481753138 Force two-norm initial, final = 0.57848 3.23903e-11 Force max component initial, final = 0.543984 2.61586e-11 Final line search alpha, max atom move = 1 2.61586e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.148 | 1.148 | 1.148 | 0.0 | 83.80 Neigh | 0.056435 | 0.056435 | 0.056435 | 0.0 | 4.12 Comm | 0.041304 | 0.041304 | 0.041304 | 0.0 | 3.02 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.08 Other | | 0.1228 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294549 -515.39216 -515.39216 273.97143 -385.82011 112.80539 1094.929 -515.39216 0 1294600 -515.3962 -515.3962 15.971757 -27.85418 24.572664 51.196786 -515.3962 0 1294700 -515.39632 -515.39632 -0.56152953 -1.1147227 3.3043051 -3.874171 -515.39632 0 1294800 -515.39632 -515.39632 0.020297066 -0.019941434 0.0047726378 0.076059996 -515.39632 0 1294900 -515.39632 -515.39632 0.0076721328 0.0037946781 0.01152934 0.0076923806 -515.39632 0 1294992 -515.39632 -515.39632 0.00010449383 8.8071094e-05 8.3741737e-05 0.00014166866 -515.39632 0 Loop time of 0.676493 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.392156413 -515.39632325 -515.39632325 Force two-norm initial, final = 0.970922 1.47663e-07 Force max component initial, final = 0.865396 1.11957e-07 Final line search alpha, max atom move = 1 1.11957e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53584 | 0.53584 | 0.53584 | 0.0 | 79.21 Neigh | 0.059564 | 0.059564 | 0.059564 | 0.0 | 8.80 Comm | 0.022169 | 0.022169 | 0.022169 | 0.0 | 3.28 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.07 Other | | 0.05833 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25075 ave 25075 max 25075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25075 Ave neighs/atom = 216.164 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294992 -515.31139 -515.31139 325.85183 -274.50536 141.46302 1110.5978 -515.31139 0 1295000 -515.31433 -515.31433 261.63053 381.0048 70.011792 333.87501 -515.31433 0 1295100 -515.31541 -515.31541 3.6950739 6.4917676 2.2810925 2.3123615 -515.31541 0 1295200 -515.31541 -515.31541 2.7364345 5.0072879 0.48016543 2.7218501 -515.31541 0 1295300 -515.31542 -515.31542 -1.2626048 -3.5140785 -0.92439681 0.65066084 -515.31542 0 1295400 -515.31542 -515.31542 -0.15150634 -0.27363215 0.10123113 -0.282118 -515.31542 0 1295500 -515.31542 -515.31542 -0.00049112659 0.002417916 -0.0019103838 -0.001980912 -515.31542 0 1295600 -515.31542 -515.31542 -6.0800824e-06 -3.0811988e-05 5.0627414e-05 -3.8055673e-05 -515.31542 0 1295700 -515.31542 -515.31542 -8.6214486e-08 -2.3101207e-07 1.1840767e-06 -1.2117081e-06 -515.31542 0 1295800 -515.31542 -515.31542 -4.5209942e-09 3.0884082e-09 -5.3215738e-09 -1.1329817e-08 -515.31542 0 1295900 -515.31542 -515.31542 -3.8692799e-09 -7.4906647e-09 5.9327497e-10 -4.7104502e-09 -515.31542 0 1295904 -515.31542 -515.31542 -4.8803111e-09 -6.9104995e-09 -1.089885e-09 -6.6405488e-09 -515.31542 0 Loop time of 1.278 on 1 procs for 912 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.311385594 -515.315415504 -515.315415504 Force two-norm initial, final = 0.958375 7.86402e-12 Force max component initial, final = 0.877983 5.46535e-12 Final line search alpha, max atom move = 1 5.46535e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0773 | 1.0773 | 1.0773 | 0.0 | 84.30 Neigh | 0.045293 | 0.045293 | 0.045293 | 0.0 | 3.54 Comm | 0.038211 | 0.038211 | 0.038211 | 0.0 | 2.99 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.08 Other | | 0.1158 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295904 -515.23995 -515.23995 281.26305 -347.11301 160.93749 1029.9647 -515.23995 0 1296000 -515.24325 -515.24325 -15.938828 -35.323165 -21.971406 9.4780883 -515.24325 0 1296100 -515.24326 -515.24326 -2.111892 4.4955646 -6.2876569 -4.5435837 -515.24326 0 1296200 -515.24326 -515.24326 1.8582619 0.7574881 3.4520213 1.3652762 -515.24326 0 1296300 -515.24326 -515.24326 0.06815207 0.085070534 0.11839909 0.00098658818 -515.24326 0 1296400 -515.24326 -515.24326 -0.086542762 -0.16906331 -0.1028446 0.012279626 -515.24326 0 1296500 -515.24326 -515.24326 -0.0031404861 -0.0027234643 -0.0039234807 -0.0027745133 -515.24326 0 1296600 -515.24326 -515.24326 -1.2751527e-05 -2.8552504e-05 1.5123603e-05 -2.482568e-05 -515.24326 0 1296700 -515.24326 -515.24326 1.1904449e-07 9.7615807e-08 6.7487994e-08 1.9202968e-07 -515.24326 0 1296800 -515.24326 -515.24326 5.1310511e-10 6.4542775e-09 1.2037394e-09 -6.1187016e-09 -515.24326 0 1296839 -515.24326 -515.24326 1.0260107e-09 1.264751e-08 -4.0523168e-09 -5.5171612e-09 -515.24326 0 Loop time of 1.318 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.239949905 -515.24325671 -515.24325671 Force two-norm initial, final = 0.908118 1.16894e-11 Force max component initial, final = 0.814456 1.00052e-11 Final line search alpha, max atom move = 1 1.00052e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1119 | 1.1119 | 1.1119 | 0.0 | 84.37 Neigh | 0.045856 | 0.045856 | 0.045856 | 0.0 | 3.48 Comm | 0.039088 | 0.039088 | 0.039088 | 0.0 | 2.97 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.08 Other | | 0.1198 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296839 -515.17962 -515.17962 284.05196 -249.64107 178.72864 923.06833 -515.17962 0 1296900 -515.18208 -515.18208 -17.286006 32.710411 -51.421678 -33.14675 -515.18208 0 1297000 -515.18213 -515.18213 -0.54917095 -0.103972 -2.9495429 1.406002 -515.18213 0 1297100 -515.18213 -515.18213 0.39447131 0.26174728 0.44992281 0.47174383 -515.18213 0 1297200 -515.18213 -515.18213 0.25500503 0.43190542 -0.22285796 0.55596762 -515.18213 0 1297300 -515.18213 -515.18213 -0.003434087 -0.0010110843 -0.010881998 0.0015908211 -515.18213 0 1297351 -515.18213 -515.18213 -2.0399138e-05 -2.7554019e-05 -1.973963e-05 -1.3903763e-05 -515.18213 0 Loop time of 0.756036 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.179622692 -515.182132624 -515.182132624 Force two-norm initial, final = 0.801767 3.68752e-08 Force max component initial, final = 0.730102 2.18018e-08 Final line search alpha, max atom move = 1 2.18018e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62542 | 0.62542 | 0.62542 | 0.0 | 82.72 Neigh | 0.038668 | 0.038668 | 0.038668 | 0.0 | 5.11 Comm | 0.023146 | 0.023146 | 0.023146 | 0.0 | 3.06 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.08 Other | | 0.06803 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297351 -515.13298 -515.13298 285.30768 -126.96926 195.75495 787.13737 -515.13298 0 1297400 -515.13459 -515.13459 -14.982255 -65.522315 9.0541475 11.521403 -515.13459 0 1297500 -515.13467 -515.13467 7.4300136 8.9854589 16.86647 -3.5618881 -515.13467 0 1297600 -515.13467 -515.13467 -0.084764274 0.090614087 -0.13832265 -0.20658426 -515.13467 0 1297700 -515.13467 -515.13467 0.046500282 0.012111682 0.19681046 -0.069421299 -515.13467 0 1297800 -515.13467 -515.13467 0.00037614713 -0.0020778994 -0.0060055677 0.0092119085 -515.13467 0 1297900 -515.13467 -515.13467 6.6254069e-06 1.2758641e-05 7.7326481e-06 -6.1506883e-07 -515.13467 0 1298000 -515.13467 -515.13467 3.273841e-07 -5.2465938e-07 6.0942258e-07 8.973891e-07 -515.13467 0 1298100 -515.13467 -515.13467 8.696809e-09 -2.7047397e-09 1.126604e-08 1.7529127e-08 -515.13467 0 1298127 -515.13467 -515.13467 6.3178534e-09 1.1737007e-08 9.8764994e-09 -2.6599458e-09 -515.13467 0 Loop time of 1.09906 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.132975233 -515.134673107 -515.134673107 Force two-norm initial, final = 0.673941 1.338e-11 Force max component initial, final = 0.622737 9.2885e-12 Final line search alpha, max atom move = 1 9.2885e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92096 | 0.92096 | 0.92096 | 0.0 | 83.80 Neigh | 0.046119 | 0.046119 | 0.046119 | 0.0 | 4.20 Comm | 0.032761 | 0.032761 | 0.032761 | 0.0 | 2.98 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.09 Other | | 0.09805 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298127 -515.10134 -515.10134 257.70957 -35.531865 183.36381 625.29676 -515.10134 0 1298200 -515.10228 -515.10228 6.5573538 16.422085 7.9359838 -4.6860076 -515.10228 0 1298300 -515.10229 -515.10229 1.0906136 -0.22509191 -0.10632209 3.6032548 -515.10229 0 1298400 -515.10229 -515.10229 -0.0090797878 0.019362586 -0.028681418 -0.017920531 -515.10229 0 1298500 -515.10229 -515.10229 9.3382584e-05 6.0577505e-05 -8.7704604e-05 0.00030727485 -515.10229 0 1298600 -515.10229 -515.10229 3.7230487e-07 1.6121033e-06 -8.7747533e-07 3.8228665e-07 -515.10229 0 1298700 -515.10229 -515.10229 2.5915874e-09 -1.2706048e-08 8.8405931e-09 1.1640217e-08 -515.10229 0 1298789 -515.10229 -515.10229 -5.3538918e-10 -1.3190938e-08 -6.3069669e-09 1.7891738e-08 -515.10229 0 Loop time of 0.925702 on 1 procs for 662 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.10133894 -515.102293697 -515.102293697 Force two-norm initial, final = 0.532114 2.19589e-11 Force max component initial, final = 0.494813 1.41583e-11 Final line search alpha, max atom move = 1 1.41583e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78299 | 0.78299 | 0.78299 | 0.0 | 84.58 Neigh | 0.030015 | 0.030015 | 0.030015 | 0.0 | 3.24 Comm | 0.027433 | 0.027433 | 0.027433 | 0.0 | 2.96 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.09 Other | | 0.08432 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 47 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298789 -515.08432 -515.08432 202.12357 27.394474 137.65097 441.32526 -515.08432 0 1298800 -515.08459 -515.08459 -0.19892695 -2.6635241 -23.018849 25.085592 -515.08459 0 1298900 -515.08469 -515.08469 -16.973003 -25.292222 -21.493011 -4.133777 -515.08469 0 1299000 -515.08469 -515.08469 0.54869079 0.81539248 -0.58659457 1.4172745 -515.08469 0 1299100 -515.08469 -515.08469 0.42902302 0.52497416 0.014858972 0.74723594 -515.08469 0 1299200 -515.08469 -515.08469 -0.097664014 -1.2265831 -0.72971923 1.6633103 -515.08469 0 1299300 -515.08469 -515.08469 0.082113431 0.038381317 0.11605485 0.091904131 -515.08469 0 1299400 -515.08469 -515.08469 0.028207843 0.028120416 0.0073084346 0.049194679 -515.08469 0 1299431 -515.08469 -515.08469 -0.099370137 -0.1055139 -0.10120543 -0.091391082 -515.08469 0 Loop time of 0.889554 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.08432486 -515.084693725 -515.084693725 Force two-norm initial, final = 0.373845 0.000199209 Force max component initial, final = 0.349302 8.35258e-05 Final line search alpha, max atom move = 1 8.35258e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75439 | 0.75439 | 0.75439 | 0.0 | 84.81 Neigh | 0.026799 | 0.026799 | 0.026799 | 0.0 | 3.01 Comm | 0.026545 | 0.026545 | 0.026545 | 0.0 | 2.98 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.09 Other | | 0.08088 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299431 -515.08168 -515.08168 134.88617 97.100633 53.406257 254.15163 -515.08168 0 1299500 -515.08176 -515.08176 2.0487107 2.7196544 1.8655408 1.560937 -515.08176 0 1299600 -515.08176 -515.08176 2.2176972 0.68514811 1.8157672 4.1521763 -515.08176 0 1299700 -515.08176 -515.08176 -0.38923862 -0.42804642 -0.7369596 -0.002709846 -515.08176 0 1299800 -515.08176 -515.08176 -0.069839408 -0.01433568 -0.089103438 -0.1060791 -515.08176 0 1299879 -515.08176 -515.08176 0.017844638 0.064211869 -0.025807759 0.015129806 -515.08176 0 Loop time of 0.621291 on 1 procs for 448 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.081677519 -515.081762063 -515.081762063 Force two-norm initial, final = 0.220945 6.21688e-05 Force max component initial, final = 0.201186 5.08338e-05 Final line search alpha, max atom move = 1 5.08338e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53264 | 0.53264 | 0.53264 | 0.0 | 85.73 Neigh | 0.013035 | 0.013035 | 0.013035 | 0.0 | 2.10 Comm | 0.018327 | 0.018327 | 0.018327 | 0.0 | 2.95 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.09 Other | | 0.05666 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299879 -515.09217 -515.09217 -0.90710966 137.15637 -68.65025 -71.227448 -515.09217 0 1299900 -515.09226 -515.09226 -20.227079 -2.5687328 -25.110941 -33.001563 -515.09226 0 1300000 -515.09227 -515.09227 -0.78702204 -2.9458573 1.3656013 -0.7808101 -515.09227 0 1300100 -515.09227 -515.09227 -1.9319886 -3.9733292 -0.45604876 -1.3665878 -515.09227 0 1300200 -515.09227 -515.09227 0.57194625 -0.59565908 2.0306916 0.28080621 -515.09227 0 1300300 -515.09227 -515.09227 0.036531174 0.032125972 0.0087992355 0.068668314 -515.09227 0 1300400 -515.09227 -515.09227 0.026612496 -0.032526142 0.07849735 0.033866279 -515.09227 0 1300500 -515.09227 -515.09227 0.017876253 0.041121514 -0.020474691 0.032981935 -515.09227 0 1300600 -515.09227 -515.09227 -0.044087563 -0.038610296 -0.050373561 -0.043278833 -515.09227 0 1300700 -515.09227 -515.09227 -0.00021484975 -0.00020504258 -0.00038838723 -5.1119431e-05 -515.09227 0 1300800 -515.09227 -515.09227 1.0311882e-08 9.0304489e-08 -1.2144159e-07 6.2072745e-08 -515.09227 0 1300841 -515.09227 -515.09227 -6.2003505e-10 1.93207e-09 3.6936966e-09 -7.4858717e-09 -515.09227 0 Loop time of 1.31807 on 1 procs for 962 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.092170062 -515.092268071 -515.092268071 Force two-norm initial, final = 0.142197 1.93304e-11 Force max component initial, final = 0.108583 5.92642e-12 Final line search alpha, max atom move = 1 5.92642e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.143 | 1.143 | 1.143 | 0.0 | 86.72 Neigh | 0.013235 | 0.013235 | 0.013235 | 0.0 | 1.00 Comm | 0.037818 | 0.037818 | 0.037818 | 0.0 | 2.87 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.09 Other | | 0.1226 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300841 -515.11451 -515.11451 -58.259961 195.53493 -93.452255 -276.86256 -515.11451 0 1300900 -515.11492 -515.11492 16.049034 -2.4342225 16.509403 34.071921 -515.11492 0 1301000 -515.11493 -515.11493 1.0859475 1.2152177 -0.018991755 2.0616166 -515.11493 0 1301100 -515.11493 -515.11493 1.0613454 2.0516951 0.34874896 0.78359212 -515.11493 0 1301200 -515.11493 -515.11493 0.01740085 -0.15312228 -0.15402697 0.35935181 -515.11493 0 1301300 -515.11493 -515.11493 -8.8130469e-05 -0.00036408334 0.00064819202 -0.00054850008 -515.11493 0 1301400 -515.11493 -515.11493 -0.00013841252 -0.00017589295 -9.4231306e-05 -0.00014511331 -515.11493 0 1301500 -515.11493 -515.11493 -7.2309088e-08 -1.1881371e-06 -3.8292954e-07 1.3541394e-06 -515.11493 0 1301571 -515.11493 -515.11493 6.7595378e-08 5.8286086e-08 1.1571633e-07 2.878372e-08 -515.11493 0 Loop time of 1.00508 on 1 procs for 730 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.114514857 -515.11493302 -515.11493302 Force two-norm initial, final = 0.29544 2.98418e-10 Force max component initial, final = 0.219182 9.16082e-11 Final line search alpha, max atom move = 1 9.16082e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8452 | 0.8452 | 0.8452 | 0.0 | 84.09 Neigh | 0.037775 | 0.037775 | 0.037775 | 0.0 | 3.76 Comm | 0.029981 | 0.029981 | 0.029981 | 0.0 | 2.98 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.09 Other | | 0.0911 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301571 -515.14906 -515.14906 -155.9628 177.48111 -133.22092 -512.1486 -515.14906 0 1301600 -515.15003 -515.15003 32.753938 4.1237753 46.011522 48.126516 -515.15003 0 1301700 -515.1501 -515.1501 5.0921494 10.561829 7.1629819 -2.4483624 -515.1501 0 1301800 -515.1501 -515.1501 2.2914101 1.6342659 3.3587087 1.8812556 -515.1501 0 1301900 -515.1501 -515.1501 0.00090589807 -0.00055135848 0.00177601 0.0014930427 -515.1501 0 1302000 -515.1501 -515.1501 -8.5213922e-06 7.9510812e-05 4.0012371e-05 -0.00014508736 -515.1501 0 1302086 -515.1501 -515.1501 -1.9063043e-08 -4.3947801e-10 -4.1266451e-09 -5.2623007e-08 -515.1501 0 Loop time of 0.74077 on 1 procs for 515 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.149055994 -515.150099792 -515.150099792 Force two-norm initial, final = 0.466376 4.54012e-11 Force max component initial, final = 0.405425 4.16578e-11 Final line search alpha, max atom move = 1 4.16578e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60416 | 0.60416 | 0.60416 | 0.0 | 81.56 Neigh | 0.048958 | 0.048958 | 0.048958 | 0.0 | 6.61 Comm | 0.022725 | 0.022725 | 0.022725 | 0.0 | 3.07 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.09 Other | | 0.06418 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302086 -515.19638 -515.19638 -218.75551 195.3505 -113.51921 -738.09781 -515.19638 0 1302100 -515.19795 -515.19795 -114.29269 -140.72093 -258.1969 56.03977 -515.19795 0 1302200 -515.19829 -515.19829 19.895566 32.229957 29.907655 -2.4509143 -515.19829 0 1302300 -515.1983 -515.1983 -0.35864891 0.19896807 -1.5136182 0.23870342 -515.1983 0 1302400 -515.1983 -515.1983 0.57088881 -0.31196421 -0.029863471 2.0544941 -515.1983 0 1302500 -515.1983 -515.1983 -0.28546165 -0.37165569 -0.30317004 -0.18155921 -515.1983 0 1302569 -515.1983 -515.1983 0.044856951 0.050582367 0.040922837 0.043065649 -515.1983 0 Loop time of 0.728083 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.196384231 -515.198296918 -515.198296918 Force two-norm initial, final = 0.640789 6.40602e-05 Force max component initial, final = 0.584216 4.00254e-05 Final line search alpha, max atom move = 1 4.00254e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58829 | 0.58829 | 0.58829 | 0.0 | 80.80 Neigh | 0.053056 | 0.053056 | 0.053056 | 0.0 | 7.29 Comm | 0.022644 | 0.022644 | 0.022644 | 0.0 | 3.11 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.08 Other | | 0.06339 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 77 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302569 -515.25647 -515.25647 -252.70323 258.3606 -96.198794 -920.27151 -515.25647 0 1302600 -515.25914 -515.25914 72.352076 -64.408307 192.64682 88.817717 -515.25914 0 1302700 -515.25932 -515.25932 1.3625802 14.233711 -10.883259 0.7372882 -515.25932 0 1302800 -515.25932 -515.25932 -0.020932351 0.87251162 1.3875143 -2.322823 -515.25932 0 1302900 -515.25932 -515.25932 -0.51694863 1.1245733 -1.9874601 -0.68795911 -515.25932 0 1303000 -515.25932 -515.25932 -0.052081875 -0.14437135 -0.24009663 0.22822235 -515.25932 0 1303100 -515.25932 -515.25932 -0.045239611 -0.027954832 -0.05880376 -0.04896024 -515.25932 0 1303157 -515.25932 -515.25932 0.016135505 0.055338467 -0.036337509 0.029405556 -515.25932 0 Loop time of 0.8253 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.256473914 -515.25932493 -515.25932493 Force two-norm initial, final = 0.794018 5.74629e-05 Force max component initial, final = 0.728266 4.37768e-05 Final line search alpha, max atom move = 1 4.37768e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69818 | 0.69818 | 0.69818 | 0.0 | 84.60 Neigh | 0.028726 | 0.028726 | 0.028726 | 0.0 | 3.48 Comm | 0.024377 | 0.024377 | 0.024377 | 0.0 | 2.95 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.08 Other | | 0.07318 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303157 -515.32751 -515.32751 -293.20655 240.08695 -71.284085 -1048.4225 -515.32751 0 1303200 -515.33094 -515.33094 -63.222804 -165.93598 -82.320013 58.587584 -515.33094 0 1303300 -515.33127 -515.33127 32.646359 -0.35070679 46.213164 52.076619 -515.33127 0 1303400 -515.33131 -515.33131 0.52861384 0.073976185 0.47445142 1.0374139 -515.33131 0 1303500 -515.33131 -515.33131 1.2343107 1.0069131 0.74267594 1.9533431 -515.33131 0 1303600 -515.33131 -515.33131 -0.50233648 -0.69999555 -0.17461236 -0.63240153 -515.33131 0 1303700 -515.33131 -515.33131 0.051663243 -0.031543202 -0.078994276 0.26552721 -515.33131 0 1303800 -515.33131 -515.33131 -0.0019116521 0.046261096 -0.018492864 -0.033503188 -515.33131 0 1303900 -515.33131 -515.33131 -0.00020679551 -0.0019121643 -0.0002755799 0.0015673576 -515.33131 0 1304000 -515.33131 -515.33131 -1.4711195e-07 -6.9296656e-07 -4.4561323e-07 6.9724393e-07 -515.33131 0 1304100 -515.33131 -515.33131 -3.34139e-09 3.5026352e-08 -2.5764649e-08 -1.9285873e-08 -515.33131 0 1304132 -515.33131 -515.33131 4.1637064e-09 -2.4708162e-09 3.5660626e-09 1.1395873e-08 -515.33131 0 Loop time of 1.41269 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.327514029 -515.331310529 -515.331310529 Force two-norm initial, final = 0.89106 1.35708e-11 Force max component initial, final = 0.829483 9.0169e-12 Final line search alpha, max atom move = 1 9.0169e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1503 | 1.1503 | 1.1503 | 0.0 | 81.42 Neigh | 0.096853 | 0.096853 | 0.096853 | 0.0 | 6.86 Comm | 0.043488 | 0.043488 | 0.043488 | 0.0 | 3.08 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.08 Other | | 0.1207 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 143 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304132 -515.4079 -515.4079 -310.20843 252.31365 -74.165628 -1108.7733 -515.4079 0 1304200 -515.412 -515.412 11.029186 17.562252 10.276922 5.2483849 -515.412 0 1304300 -515.4121 -515.4121 1.1349193 1.2149663 1.3981694 0.79162208 -515.4121 0 1304400 -515.4121 -515.4121 0.51102358 0.8593735 -0.041759652 0.7154569 -515.4121 0 1304500 -515.4121 -515.4121 -0.1232744 0.57749138 -0.61246516 -0.33484942 -515.4121 0 1304600 -515.4121 -515.4121 0.031420118 0.17215246 -0.077986463 9.4354481e-05 -515.4121 0 1304700 -515.4121 -515.4121 0.019760248 0.031188985 0.021813492 0.0062782657 -515.4121 0 1304800 -515.4121 -515.4121 0.025611237 0.032152512 0.033200379 0.01148082 -515.4121 0 1304900 -515.4121 -515.4121 -4.842971e-08 1.5804309e-05 8.1045611e-06 -2.4054159e-05 -515.4121 0 1305000 -515.4121 -515.4121 1.6452328e-08 1.1878631e-08 4.945931e-08 -1.1980958e-08 -515.4121 0 1305084 -515.4121 -515.4121 2.1194217e-09 4.9515605e-09 1.4204821e-09 -1.3777627e-11 -515.4121 0 Loop time of 1.35237 on 1 procs for 952 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.407904307 -515.412100184 -515.412100184 Force two-norm initial, final = 0.941697 7.57289e-12 Force max component initial, final = 0.876971 3.91471e-12 Final line search alpha, max atom move = 1 3.91471e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1356 | 1.1356 | 1.1356 | 0.0 | 83.97 Neigh | 0.05448 | 0.05448 | 0.05448 | 0.0 | 4.03 Comm | 0.040283 | 0.040283 | 0.040283 | 0.0 | 2.98 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.09 Other | | 0.1207 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305084 -515.49244 -515.49244 -326.79551 280.48414 -116.36968 -1144.501 -515.49244 0 1305100 -515.49599 -515.49599 99.448362 142.75029 54.513642 101.08115 -515.49599 0 1305200 -515.49669 -515.49669 -1.2794554 0.012392876 -1.2711479 -2.5796112 -515.49669 0 1305300 -515.4967 -515.4967 -0.081742376 -1.5548094 0.082313113 1.2272692 -515.4967 0 1305400 -515.4967 -515.4967 -0.04120216 0.21117352 0.50781643 -0.84259642 -515.4967 0 1305500 -515.4967 -515.4967 -0.0057201563 -0.46147925 0.1165302 0.32778858 -515.4967 0 1305600 -515.4967 -515.4967 0.015853601 0.033365131 0.016241015 -0.0020453442 -515.4967 0 1305603 -515.4967 -515.4967 -0.023458377 -0.050741174 -0.0028114027 -0.016822554 -515.4967 0 Loop time of 0.735702 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.492438263 -515.49669528 -515.49669528 Force two-norm initial, final = 0.974893 4.25046e-05 Force max component initial, final = 0.904965 4.01024e-05 Final line search alpha, max atom move = 1 4.01024e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60378 | 0.60378 | 0.60378 | 0.0 | 82.07 Neigh | 0.046221 | 0.046221 | 0.046221 | 0.0 | 6.28 Comm | 0.022309 | 0.022309 | 0.022309 | 0.0 | 3.03 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.08 Other | | 0.06264 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305603 -515.57521 -515.57521 -326.89786 236.97697 -174.78014 -1042.8904 -515.57521 0 1305700 -515.57875 -515.57875 -10.690259 27.942761 -35.932986 -24.080551 -515.57875 0 1305800 -515.5788 -515.5788 3.5539851 2.3141722 4.1675297 4.1802533 -515.5788 0 1305900 -515.5788 -515.5788 0.16037187 0.077627552 -0.17133994 0.574828 -515.5788 0 1306000 -515.5788 -515.5788 -0.080507852 -0.05153251 -0.15299978 -0.036991263 -515.5788 0 1306100 -515.5788 -515.5788 0.011454341 0.039145231 -0.036293611 0.031511403 -515.5788 0 1306181 -515.5788 -515.5788 -0.0020589971 0.00094550079 -0.0071377221 1.5230123e-05 -515.5788 0 Loop time of 0.84961 on 1 procs for 578 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.575205997 -515.57880013 -515.57880013 Force two-norm initial, final = 0.892225 5.97219e-06 Force max component initial, final = 0.824372 5.64102e-06 Final line search alpha, max atom move = 1 5.64102e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69481 | 0.69481 | 0.69481 | 0.0 | 81.78 Neigh | 0.054877 | 0.054877 | 0.054877 | 0.0 | 6.46 Comm | 0.025921 | 0.025921 | 0.025921 | 0.0 | 3.05 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.08 Other | | 0.07321 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306181 -515.64663 -515.64663 -331.5917 109.99767 -212.56344 -892.20932 -515.64663 0 1306200 -515.64872 -515.64872 22.022304 329.84584 -183.74114 -80.037784 -515.64872 0 1306300 -515.64901 -515.64901 2.891744 6.5645283 2.40048 -0.28977639 -515.64901 0 1306400 -515.64901 -515.64901 -0.81131633 -1.1235129 -0.8453026 -0.46513348 -515.64901 0 1306500 -515.64901 -515.64901 -0.1050633 -0.20948205 -0.11415705 0.0084492139 -515.64901 0 1306600 -515.64901 -515.64901 -0.00039169952 0.00087893464 -0.001505555 -0.00054847817 -515.64901 0 1306700 -515.64901 -515.64901 -5.0488974e-07 -3.6367885e-07 -6.9711719e-07 -4.5387318e-07 -515.64901 0 1306733 -515.64901 -515.64901 -1.5514112e-07 -1.0524593e-07 -2.4984245e-07 -1.1033497e-07 -515.64901 0 Loop time of 0.787825 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.646629035 -515.649010177 -515.649010177 Force two-norm initial, final = 0.758056 2.31924e-10 Force max component initial, final = 0.705066 1.97407e-10 Final line search alpha, max atom move = 1 1.97407e-10 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66079 | 0.66079 | 0.66079 | 0.0 | 83.88 Neigh | 0.033734 | 0.033734 | 0.033734 | 0.0 | 4.28 Comm | 0.023447 | 0.023447 | 0.023447 | 0.0 | 2.98 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.09 Other | | 0.06903 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306733 -515.69426 -515.69426 -233.55719 53.853382 -169.34979 -585.17517 -515.69426 0 1306800 -515.6952 -515.6952 14.608459 -8.3453592 48.420475 3.7502607 -515.6952 0 1306900 -515.69521 -515.69521 1.2328454 1.837483 2.8029974 -0.94194429 -515.69521 0 1307000 -515.69521 -515.69521 0.1120324 -0.022046179 0.17587036 0.18227303 -515.69521 0 1307100 -515.69521 -515.69521 0.0054349162 -0.022703427 -0.030238057 0.069246233 -515.69521 0 1307200 -515.69521 -515.69521 0.0021149097 0.0021310417 0.0017586737 0.0024550137 -515.69521 0 1307300 -515.69521 -515.69521 4.2951741e-05 5.3940498e-05 3.4308196e-05 4.060653e-05 -515.69521 0 1307400 -515.69521 -515.69521 -1.0690631e-08 -4.8381916e-08 1.0221194e-08 6.0888295e-09 -515.69521 0 1307460 -515.69521 -515.69521 2.4686307e-08 3.3873975e-08 1.4344513e-08 2.5840432e-08 -515.69521 0 Loop time of 1.03122 on 1 procs for 727 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.694259917 -515.695214858 -515.695214858 Force two-norm initial, final = 0.499855 3.565e-11 Force max component initial, final = 0.462324 2.67557e-11 Final line search alpha, max atom move = 1 2.67557e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87716 | 0.87716 | 0.87716 | 0.0 | 85.06 Neigh | 0.030742 | 0.030742 | 0.030742 | 0.0 | 2.98 Comm | 0.030054 | 0.030054 | 0.030054 | 0.0 | 2.91 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.08 Other | | 0.09224 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307460 -515.70973 -515.70973 -67.949675 39.967732 -85.997154 -157.8196 -515.70973 0 1307500 -515.70983 -515.70983 -30.396921 -57.730756 -22.79728 -10.662727 -515.70983 0 1307600 -515.70984 -515.70984 -0.7208913 -5.4010083 3.2867641 -0.048429714 -515.70984 0 1307700 -515.70984 -515.70984 2.0817769 0.25262403 3.2592013 2.7335053 -515.70984 0 1307800 -515.70984 -515.70984 -0.42797189 -0.91203717 -1.1113609 0.73948241 -515.70984 0 1307900 -515.70984 -515.70984 -0.24138836 -0.44169918 -0.086323669 -0.19614222 -515.70984 0 1308000 -515.70984 -515.70984 -0.054444289 -0.069083548 0.10692512 -0.20117444 -515.70984 0 1308100 -515.70984 -515.70984 -0.01301093 -0.07172296 0.05183817 -0.019148 -515.70984 0 1308200 -515.70984 -515.70984 0.00014212463 -0.00027299622 -0.0003816958 0.0010810659 -515.70984 0 1308300 -515.70984 -515.70984 8.4924547e-06 4.5200193e-06 5.5657402e-06 1.5391605e-05 -515.70984 0 1308360 -515.70984 -515.70984 3.1550967e-08 2.7312468e-08 -7.7819086e-09 7.5122342e-08 -515.70984 0 Loop time of 1.22989 on 1 procs for 900 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.709728707 -515.709840619 -515.709840619 Force two-norm initial, final = 0.151103 6.96574e-11 Force max component initial, final = 0.124667 5.93421e-11 Final line search alpha, max atom move = 1 5.93421e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0652 | 1.0652 | 1.0652 | 0.0 | 86.61 Neigh | 0.016465 | 0.016465 | 0.016465 | 0.0 | 1.34 Comm | 0.035253 | 0.035253 | 0.035253 | 0.0 | 2.87 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.08 Other | | 0.1117 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308360 -515.69093 -515.69093 128.4831 73.569997 1.1441055 310.7352 -515.69093 0 1308400 -515.69134 -515.69134 0.6059818 16.88117 -14.444944 -0.61828091 -515.69134 0 1308500 -515.69136 -515.69136 2.4487365 -3.5812496 0.073530313 10.853929 -515.69136 0 1308600 -515.69137 -515.69137 1.0223576 1.7214908 -0.12676219 1.4723441 -515.69137 0 1308700 -515.69137 -515.69137 0.04684511 0.0055832492 0.072022174 0.062929908 -515.69137 0 1308800 -515.69137 -515.69137 -0.013312446 -0.017275579 -0.010320118 -0.012341643 -515.69137 0 1308900 -515.69137 -515.69137 -0.00015715022 0.00024534337 -0.00045451765 -0.00026227637 -515.69137 0 1309000 -515.69137 -515.69137 -0.00061224466 8.5143683e-05 -0.0012395216 -0.0006823561 -515.69137 0 1309100 -515.69137 -515.69137 -7.536559e-06 -0.00072395906 -0.00014549192 0.0008468413 -515.69137 0 1309200 -515.69137 -515.69137 -4.2755844e-07 -5.1218911e-07 -7.2045391e-07 -5.0032288e-08 -515.69137 0 1309300 -515.69137 -515.69137 -8.2114536e-09 -1.9187012e-08 -1.2884651e-08 7.4373024e-09 -515.69137 0 1309305 -515.69137 -515.69137 3.1972176e-09 1.3141927e-08 -3.4581e-09 -9.2174453e-11 -515.69137 0 Loop time of 1.29605 on 1 procs for 945 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.690930046 -515.691365702 -515.691365702 Force two-norm initial, final = 0.269266 1.10434e-11 Force max component initial, final = 0.245451 1.03817e-11 Final line search alpha, max atom move = 1 1.03817e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1129 | 1.1129 | 1.1129 | 0.0 | 85.87 Neigh | 0.028361 | 0.028361 | 0.028361 | 0.0 | 2.19 Comm | 0.037372 | 0.037372 | 0.037372 | 0.0 | 2.88 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.02 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.09 Other | | 0.1161 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309305 -515.64206 -515.64206 204.06741 -61.71518 41.410347 632.50708 -515.64206 0 1309400 -515.64356 -515.64356 0.48386864 0.9570294 -1.407929 1.9025055 -515.64356 0 1309500 -515.64356 -515.64356 0.43818436 0.39532794 0.17452343 0.7447017 -515.64356 0 1309600 -515.64356 -515.64356 -0.19422769 -0.14983995 -0.19174263 -0.24110048 -515.64356 0 1309674 -515.64356 -515.64356 -0.01404943 0.004726126 0.0011089618 -0.047983378 -515.64356 0 Loop time of 0.522257 on 1 procs for 369 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.642059687 -515.643561597 -515.643561597 Force two-norm initial, final = 0.534932 5.97067e-05 Force max component initial, final = 0.499661 3.79034e-05 Final line search alpha, max atom move = 1 3.79034e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43504 | 0.43504 | 0.43504 | 0.0 | 83.30 Neigh | 0.026156 | 0.026156 | 0.026156 | 0.0 | 5.01 Comm | 0.015507 | 0.015507 | 0.015507 | 0.0 | 2.97 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.08 Other | | 0.04506 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 41 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309674 -515.57112 -515.57112 175.44943 -301.3688 28.842771 798.87431 -515.57112 0 1309700 -515.57359 -515.57359 1.4303826 -3.402105 -5.4648852 13.158138 -515.57359 0 1309800 -515.57378 -515.57378 6.3946852 2.3188027 5.8567107 11.008542 -515.57378 0 1309900 -515.57378 -515.57378 0.4885255 1.159527 -0.039510947 0.34556047 -515.57378 0 1310000 -515.57378 -515.57378 0.74148098 -0.51051351 1.022984 1.7119725 -515.57378 0 1310100 -515.57378 -515.57378 -0.091330035 -0.12209833 -0.033527245 -0.11836453 -515.57378 0 1310200 -515.57378 -515.57378 -0.00086970483 0.00018487747 -0.0025633806 -0.00023061137 -515.57378 0 1310300 -515.57378 -515.57378 -2.0215177e-06 -1.0543735e-05 1.5135754e-05 -1.0656572e-05 -515.57378 0 1310400 -515.57378 -515.57378 7.6490763e-08 -1.134344e-06 1.4581155e-06 -9.4299216e-08 -515.57378 0 1310487 -515.57378 -515.57378 -9.4266537e-09 -1.6425973e-08 -2.7379652e-10 -1.1580191e-08 -515.57378 0 Loop time of 1.11305 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.571124836 -515.573781464 -515.573781464 Force two-norm initial, final = 0.718683 1.84348e-11 Force max component initial, final = 0.631178 1.29821e-11 Final line search alpha, max atom move = 1 1.29821e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94864 | 0.94864 | 0.94864 | 0.0 | 85.23 Neigh | 0.030217 | 0.030217 | 0.030217 | 0.0 | 2.71 Comm | 0.032651 | 0.032651 | 0.032651 | 0.0 | 2.93 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.09 Other | | 0.1004 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25112 ave 25112 max 25112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25112 Ave neighs/atom = 216.483 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310487 -515.48779 -515.48779 224.44881 -366.55736 53.551965 986.35181 -515.48779 0 1310500 -515.49102 -515.49102 163.41307 -130.85196 171.76605 449.3251 -515.49102 0 1310600 -515.49155 -515.49155 13.962612 7.8329817 24.652645 9.40221 -515.49155 0 1310700 -515.49156 -515.49156 1.3865165 2.8430876 0.1994878 1.1169741 -515.49156 0 1310800 -515.49156 -515.49156 0.065073979 -0.51163172 0.65548809 0.051365568 -515.49156 0 1310900 -515.49156 -515.49156 -0.026693166 -0.029584014 -0.021560471 -0.028935013 -515.49156 0 1311000 -515.49156 -515.49156 -0.00099002306 -0.00014994757 -0.0030448595 0.00022473787 -515.49156 0 1311100 -515.49156 -515.49156 -8.6327101e-05 -6.4960445e-05 -0.00012422877 -6.9792083e-05 -515.49156 0 1311200 -515.49156 -515.49156 1.0606404e-07 2.6280734e-06 -2.4316604e-06 1.2177918e-07 -515.49156 0 1311300 -515.49156 -515.49156 -7.6847786e-09 -1.3778911e-08 -2.1632854e-08 1.2357429e-08 -515.49156 0 1311400 -515.49156 -515.49156 4.6127578e-09 2.700426e-09 -3.4180141e-09 1.4555861e-08 -515.49156 0 1311457 -515.49156 -515.49156 -2.47382e-10 9.6040647e-09 -5.7001082e-09 -4.6461024e-09 -515.49156 0 Loop time of 1.35799 on 1 procs for 970 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.487789449 -515.491560351 -515.491560351 Force two-norm initial, final = 0.882709 1.10993e-11 Force max component initial, final = 0.779418 7.59212e-12 Final line search alpha, max atom move = 1 7.59212e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1423 | 1.1423 | 1.1423 | 0.0 | 84.12 Neigh | 0.054208 | 0.054208 | 0.054208 | 0.0 | 3.99 Comm | 0.040294 | 0.040294 | 0.040294 | 0.0 | 2.97 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.08 Other | | 0.1198 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311457 -515.40019 -515.40019 253.57359 -430.47742 84.497425 1106.7008 -515.40019 0 1311500 -515.4044 -515.4044 107.16871 234.2031 -26.175712 113.47873 -515.4044 0 1311600 -515.40455 -515.40455 0.76369237 -0.76623143 -7.403288 10.460597 -515.40455 0 1311700 -515.40455 -515.40455 -0.23653972 -0.27181865 0.0079246694 -0.44572518 -515.40455 0 1311800 -515.40455 -515.40455 -0.2500597 -0.20238073 -0.11635081 -0.43144757 -515.40455 0 1311900 -515.40455 -515.40455 -0.0099208995 -0.13772356 0.042565568 0.065395297 -515.40455 0 1312000 -515.40455 -515.40455 0.0050576376 0.0059591379 0.0042285863 0.0049851886 -515.40455 0 1312100 -515.40455 -515.40455 -4.1102366e-06 2.5192958e-05 -2.4687288e-05 -1.2836379e-05 -515.40455 0 1312200 -515.40455 -515.40455 -5.6222845e-09 -6.7276307e-07 -6.3244202e-07 1.2883382e-06 -515.40455 0 1312300 -515.40455 -515.40455 4.5754321e-11 -3.4689243e-09 4.1678598e-09 -5.6167254e-10 -515.40455 0 1312323 -515.40455 -515.40455 -2.1691697e-08 -3.3085408e-08 -1.031575e-08 -2.1673933e-08 -515.40455 0 Loop time of 1.21213 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.400193939 -515.404548894 -515.404548894 Force two-norm initial, final = 0.991369 3.23933e-11 Force max component initial, final = 0.874688 2.61607e-11 Final line search alpha, max atom move = 1 2.61607e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0208 | 1.0208 | 1.0208 | 0.0 | 84.22 Neigh | 0.047063 | 0.047063 | 0.047063 | 0.0 | 3.88 Comm | 0.036094 | 0.036094 | 0.036094 | 0.0 | 2.98 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.08 Other | | 0.1069 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312323 -515.31541 -515.31541 324.06979 -303.78422 121.36588 1154.6277 -515.31541 0 1312400 -515.31975 -515.31975 23.709893 13.838325 15.884694 41.406661 -515.31975 0 1312500 -515.31984 -515.31984 1.2854285 2.0736887 3.5299177 -1.7473208 -515.31984 0 1312600 -515.31984 -515.31984 0.34447908 -0.11156747 -1.3325414 2.4775461 -515.31984 0 1312700 -515.31984 -515.31984 0.12099974 0.30488106 -0.75319016 0.8113083 -515.31984 0 1312800 -515.31984 -515.31984 0.0014822296 0.049587045 -0.039097074 -0.0060432823 -515.31984 0 1312900 -515.31984 -515.31984 3.6038218e-05 0.00065489976 -0.00069628122 0.00014949611 -515.31984 0 1313000 -515.31984 -515.31984 -2.6153601e-07 -1.3978269e-07 -4.4321599e-07 -2.0160936e-07 -515.31984 0 1313100 -515.31984 -515.31984 3.2295239e-09 5.8003774e-08 -8.6222357e-08 3.7907155e-08 -515.31984 0 1313110 -515.31984 -515.31984 -5.317698e-08 -8.8410577e-08 6.6967713e-08 -1.3808808e-07 -515.31984 0 Loop time of 1.14074 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.315406864 -515.319840049 -515.319840049 Force two-norm initial, final = 0.998793 1.40906e-10 Force max component initial, final = 0.912769 1.09153e-10 Final line search alpha, max atom move = 1 1.09153e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94869 | 0.94869 | 0.94869 | 0.0 | 83.16 Neigh | 0.0558 | 0.0558 | 0.0558 | 0.0 | 4.89 Comm | 0.034423 | 0.034423 | 0.034423 | 0.0 | 3.02 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.08 Other | | 0.1007 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313110 -515.2394 -515.2394 321.12534 -290.71565 147.2939 1106.7978 -515.2394 0 1313200 -515.24327 -515.24327 1.9246872 -4.2730208 2.8782336 7.1688487 -515.24327 0 1313300 -515.24328 -515.24328 1.0487877 1.0878077 0.46508329 1.593472 -515.24328 0 1313400 -515.24328 -515.24328 -0.10331669 -0.045842915 -0.089846099 -0.17426107 -515.24328 0 1313500 -515.24328 -515.24328 -0.0027563339 -0.039825529 0.05375405 -0.022197523 -515.24328 0 1313600 -515.24328 -515.24328 -5.0374364e-05 -5.8093562e-05 -6.1943566e-05 -3.1085966e-05 -515.24328 0 1313629 -515.24328 -515.24328 3.1865642e-06 3.2007871e-06 3.6346988e-06 2.7242069e-06 -515.24328 0 Loop time of 0.734194 on 1 procs for 519 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.239403045 -515.243276327 -515.243276327 Force two-norm initial, final = 0.956722 4.50065e-09 Force max component initial, final = 0.875195 2.87469e-09 Final line search alpha, max atom move = 1 2.87469e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60057 | 0.60057 | 0.60057 | 0.0 | 81.80 Neigh | 0.047614 | 0.047614 | 0.047614 | 0.0 | 6.49 Comm | 0.0224 | 0.0224 | 0.0224 | 0.0 | 3.05 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.08 Other | | 0.06291 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313629 -515.17411 -515.17411 287.25701 -305.2545 168.23575 998.7898 -515.17411 0 1313700 -515.1771 -515.1771 10.421461 53.408578 -48.940823 26.796628 -515.1771 0 1313800 -515.17712 -515.17712 0.89745264 -0.40968886 3.003715 0.098331804 -515.17712 0 1313900 -515.17712 -515.17712 1.3278299 0.90315964 1.7593904 1.3209396 -515.17712 0 1314000 -515.17712 -515.17712 -1.4673602 -1.1080476 -0.030695378 -3.2633376 -515.17712 0 1314100 -515.17712 -515.17712 0.15924446 0.090713382 0.18153458 0.20548542 -515.17712 0 1314200 -515.17712 -515.17712 0.0019695804 0.0018456106 0.0023181476 0.001744983 -515.17712 0 1314300 -515.17712 -515.17712 2.9189056e-06 3.7500299e-06 9.8010506e-06 -4.7943636e-06 -515.17712 0 1314400 -515.17712 -515.17712 2.4736291e-08 -4.8323765e-08 -5.0065953e-08 1.7259859e-07 -515.17712 0 1314500 -515.17712 -515.17712 -5.6546301e-09 -1.6719772e-08 -1.1344116e-08 1.1099998e-08 -515.17712 0 1314553 -515.17712 -515.17712 -2.7106261e-09 -9.7101741e-10 -1.3208847e-09 -5.8399762e-09 -515.17712 0 Loop time of 1.26581 on 1 procs for 924 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.1741117 -515.177116855 -515.177116855 Force two-norm initial, final = 0.872846 7.59237e-12 Force max component initial, final = 0.790001 4.61885e-12 Final line search alpha, max atom move = 1 4.61885e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0864 | 1.0864 | 1.0864 | 0.0 | 85.83 Neigh | 0.026921 | 0.026921 | 0.026921 | 0.0 | 2.13 Comm | 0.036456 | 0.036456 | 0.036456 | 0.0 | 2.88 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.09 Other | | 0.1147 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314553 -515.12182 -515.12182 296.69517 -172.13272 188.99765 873.22059 -515.12182 0 1314600 -515.12389 -515.12389 11.790943 16.925284 11.27096 7.176586 -515.12389 0 1314700 -515.12398 -515.12398 -0.11726512 0.63092414 -0.66143236 -0.32128715 -515.12398 0 1314800 -515.12398 -515.12398 0.24500052 0.80488328 0.14318587 -0.2130676 -515.12398 0 1314900 -515.12398 -515.12398 -0.13566361 0.096966544 -0.1789267 -0.32503067 -515.12398 0 1315000 -515.12398 -515.12398 0.0021448921 -0.0035273943 -0.004188866 0.014150937 -515.12398 0 1315100 -515.12398 -515.12398 -0.00027167947 -0.0003167966 -1.023606e-05 -0.00048800574 -515.12398 0 1315200 -515.12398 -515.12398 2.1372324e-05 1.8771585e-05 2.2722291e-05 2.2623095e-05 -515.12398 0 1315300 -515.12398 -515.12398 1.0710738e-07 4.1742511e-07 -3.7817479e-07 2.8207182e-07 -515.12398 0 1315400 -515.12398 -515.12398 -8.2392068e-09 -1.6819599e-08 -4.9814688e-09 -2.9165526e-09 -515.12398 0 1315459 -515.12398 -515.12398 1.893401e-09 3.4910335e-09 5.5751246e-10 1.6316569e-09 -515.12398 0 Loop time of 1.23405 on 1 procs for 906 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.121817083 -515.123975782 -515.123975782 Force two-norm initial, final = 0.74854 4.38761e-12 Force max component initial, final = 0.690853 2.7629e-12 Final line search alpha, max atom move = 1 2.7629e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0506 | 1.0506 | 1.0506 | 0.0 | 85.13 Neigh | 0.036009 | 0.036009 | 0.036009 | 0.0 | 2.92 Comm | 0.036182 | 0.036182 | 0.036182 | 0.0 | 2.93 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.08 Other | | 0.1101 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315459 -515.08433 -515.08433 277.71942 -70.190644 185.74783 717.60106 -515.08433 0 1315500 -515.0856 -515.0856 -9.1157675 -8.9774442 7.2288508 -25.598709 -515.0856 0 1315600 -515.08566 -515.08566 -2.2988516 -1.8032399 -4.4161258 -0.677189 -515.08566 0 1315700 -515.08566 -515.08566 0.81334096 -0.78294571 1.3668815 1.8560871 -515.08566 0 1315800 -515.08566 -515.08566 -0.42570355 -0.067741867 0.075363789 -1.2847326 -515.08566 0 1315900 -515.08566 -515.08566 -0.1156599 -0.076538183 -0.11070806 -0.15973347 -515.08566 0 1316000 -515.08566 -515.08566 0.0015207 -0.00079449001 0.0064832306 -0.0011266405 -515.08566 0 1316100 -515.08566 -515.08566 1.0602207e-05 3.3488459e-05 -5.1670875e-05 4.9989036e-05 -515.08566 0 1316200 -515.08566 -515.08566 4.963063e-08 -3.001206e-07 2.5535764e-07 1.9365485e-07 -515.08566 0 1316254 -515.08566 -515.08566 1.3043522e-08 1.266139e-08 -2.3868217e-09 2.8855999e-08 -515.08566 0 Loop time of 1.12987 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.084332098 -515.085664091 -515.085664091 Force two-norm initial, final = 0.609276 2.55076e-11 Force max component initial, final = 0.567875 2.28352e-11 Final line search alpha, max atom move = 1 2.28352e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95304 | 0.95304 | 0.95304 | 0.0 | 84.35 Neigh | 0.039662 | 0.039662 | 0.039662 | 0.0 | 3.51 Comm | 0.033751 | 0.033751 | 0.033751 | 0.0 | 2.99 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.08 Other | | 0.1023 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316254 -515.06159 -515.06159 206.20709 -19.544632 130.61002 507.55588 -515.06159 0 1316300 -515.06217 -515.06217 -5.5425132 -4.3798949 -1.2580248 -10.98962 -515.06217 0 1316400 -515.06222 -515.06222 0.39777657 0.0056444987 -0.16139094 1.3490762 -515.06222 0 1316500 -515.06222 -515.06222 -0.14652679 -0.49431205 0.29274202 -0.23801034 -515.06222 0 1316600 -515.06222 -515.06222 0.027627687 0.017745405 0.023878975 0.041258682 -515.06222 0 1316700 -515.06222 -515.06222 0.0012251129 0.0035896138 -0.0029162869 0.0030020119 -515.06222 0 1316800 -515.06222 -515.06222 0.00034000277 0.00054419586 0.0001352434 0.00034056907 -515.06222 0 1316900 -515.06222 -515.06222 1.1419992e-05 -2.0453299e-05 4.918601e-05 5.5272641e-06 -515.06222 0 1317000 -515.06222 -515.06222 -3.4332122e-07 -3.5559117e-07 -3.1416091e-07 -3.6021157e-07 -515.06222 0 1317100 -515.06222 -515.06222 2.8308092e-09 2.9232064e-08 -5.0637785e-09 -1.5675858e-08 -515.06222 0 1317200 -515.06222 -515.06222 -8.8304674e-09 -9.9669135e-09 1.0689354e-08 -2.7213842e-08 -515.06222 0 1317300 -515.06222 -515.06222 -1.4870215e-08 -1.1402863e-08 -2.2490644e-08 -1.0717138e-08 -515.06222 0 1317348 -515.06222 -515.06222 -6.8251673e-09 -1.5444423e-08 3.8710473e-09 -8.9021263e-09 -515.06222 0 Loop time of 1.48934 on 1 procs for 1094 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.061594466 -515.062217639 -515.062217639 Force two-norm initial, final = 0.426543 1.68302e-11 Force max component initial, final = 0.401745 1.22272e-11 Final line search alpha, max atom move = 1 1.22272e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2659 | 1.2659 | 1.2659 | 0.0 | 85.00 Neigh | 0.041803 | 0.041803 | 0.041803 | 0.0 | 2.81 Comm | 0.044252 | 0.044252 | 0.044252 | 0.0 | 2.97 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.09 Other | | 0.1357 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317348 -515.05321 -515.05321 145.88105 57.329696 88.648506 291.66494 -515.05321 0 1317400 -515.05337 -515.05337 1.2207923 8.0420413 -6.7412491 2.3615846 -515.05337 0 1317500 -515.05337 -515.05337 -0.36318152 -2.062849 0.47007801 0.50322641 -515.05337 0 1317600 -515.05337 -515.05337 0.34687192 0.38495482 0.61567216 0.039988776 -515.05337 0 1317700 -515.05337 -515.05337 -0.000458616 -0.01083002 -0.010501063 0.019955235 -515.05337 0 1317800 -515.05337 -515.05337 0.0016878703 -0.0010826014 0.0045560787 0.0015901336 -515.05337 0 1317882 -515.05337 -515.05337 7.6511373e-05 8.9373618e-05 0.00072163025 -0.00058146975 -515.05337 0 Loop time of 0.71793 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.05321482 -515.053372927 -515.053372927 Force two-norm initial, final = 0.24975 9.01924e-07 Force max component initial, final = 0.230901 5.71338e-07 Final line search alpha, max atom move = 1 5.71338e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61706 | 0.61706 | 0.61706 | 0.0 | 85.95 Neigh | 0.013318 | 0.013318 | 0.013318 | 0.0 | 1.85 Comm | 0.021075 | 0.021075 | 0.021075 | 0.0 | 2.94 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.09 Other | | 0.06573 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317882 -515.05778 -515.05778 45.401647 98.279458 -13.899007 51.824488 -515.05778 0 1317900 -515.05782 -515.05782 13.4201 38.427084 -5.3599581 7.1931739 -515.05782 0 1318000 -515.05783 -515.05783 0.93350613 -0.44931926 1.6184438 1.6313939 -515.05783 0 1318100 -515.05783 -515.05783 0.29215182 0.34339516 -0.044408732 0.57746905 -515.05783 0 1318200 -515.05783 -515.05783 0.0098172052 0.043563582 -0.014552346 0.00044037935 -515.05783 0 1318300 -515.05783 -515.05783 8.337725e-05 0.00022457857 -3.9565078e-05 6.5118262e-05 -515.05783 0 1318400 -515.05783 -515.05783 1.824497e-06 4.9302464e-06 2.8738115e-07 2.5586349e-07 -515.05783 0 1318405 -515.05783 -515.05783 -1.2573124e-06 -1.2661992e-05 2.0503751e-06 6.8396801e-06 -515.05783 0 Loop time of 0.699894 on 1 procs for 523 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.057778259 -515.057826986 -515.057826986 Force two-norm initial, final = 0.0927469 1.16564e-08 Force max component initial, final = 0.0778121 1.0025e-08 Final line search alpha, max atom move = 1 1.0025e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60204 | 0.60204 | 0.60204 | 0.0 | 86.02 Neigh | 0.011803 | 0.011803 | 0.011803 | 0.0 | 1.69 Comm | 0.020557 | 0.020557 | 0.020557 | 0.0 | 2.94 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.09 Other | | 0.06475 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318405 -515.07445 -515.07445 -42.442611 163.64401 -43.370138 -247.60171 -515.07445 0 1318500 -515.0747 -515.0747 -1.550136 -2.2305664 -0.94293655 -1.4769051 -515.0747 0 1318600 -515.0747 -515.0747 -0.024182364 -0.012788402 -0.10171912 0.041960429 -515.0747 0 1318700 -515.0747 -515.0747 0.0077508542 0.024175292 0.010763874 -0.011686603 -515.0747 0 1318800 -515.0747 -515.0747 -4.2076424e-05 -4.5250607e-05 -4.6853959e-05 -3.4124704e-05 -515.0747 0 1318861 -515.0747 -515.0747 -6.0617906e-07 -4.1162918e-07 -4.4810276e-07 -9.5880526e-07 -515.0747 0 Loop time of 0.635054 on 1 procs for 456 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.074447333 -515.074697079 -515.074697079 Force two-norm initial, final = 0.248841 1.04199e-09 Force max component initial, final = 0.196041 7.59169e-10 Final line search alpha, max atom move = 1 7.59169e-10 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52898 | 0.52898 | 0.52898 | 0.0 | 83.30 Neigh | 0.028121 | 0.028121 | 0.028121 | 0.0 | 4.43 Comm | 0.01954 | 0.01954 | 0.01954 | 0.0 | 3.08 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.09 Other | | 0.05773 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318861 -515.10288 -515.10288 -91.308095 230.8886 -94.0176 -410.79528 -515.10288 0 1318900 -515.10354 -515.10354 5.8704882 4.5577323 28.205048 -15.151315 -515.10354 0 1319000 -515.10357 -515.10357 0.4043993 1.8658647 0.96751774 -1.6201846 -515.10357 0 1319100 -515.10357 -515.10357 -1.018901 -1.7472003 -1.2216502 -0.087852384 -515.10357 0 1319200 -515.10357 -515.10357 -1.1388672 -2.1567818 -2.1371995 0.87737969 -515.10357 0 1319300 -515.10357 -515.10357 -0.011839537 0.11299347 -0.078940853 -0.069571228 -515.10357 0 1319400 -515.10357 -515.10357 0.020560347 -0.018194205 0.0057506495 0.074124596 -515.10357 0 1319500 -515.10357 -515.10357 -0.0084060829 -0.0077884208 -0.0084281822 -0.0090016458 -515.10357 0 1319600 -515.10357 -515.10357 -0.0050174809 -0.0047755974 -0.0053157507 -0.0049610948 -515.10357 0 1319700 -515.10357 -515.10357 -4.2253669e-09 4.6386488e-08 -3.6261885e-08 -2.2800703e-08 -515.10357 0 1319755 -515.10357 -515.10357 6.0756367e-09 -1.6437492e-09 1.8707221e-09 1.7999937e-08 -515.10357 0 Loop time of 1.20238 on 1 procs for 894 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.102876311 -515.103570412 -515.103570412 Force two-norm initial, final = 0.400082 1.56794e-11 Force max component initial, final = 0.325238 1.42516e-11 Final line search alpha, max atom move = 1 1.42516e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0188 | 1.0188 | 1.0188 | 0.0 | 84.73 Neigh | 0.037252 | 0.037252 | 0.037252 | 0.0 | 3.10 Comm | 0.035968 | 0.035968 | 0.035968 | 0.0 | 2.99 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.09 Other | | 0.1091 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25043 ave 25043 max 25043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25043 Ave neighs/atom = 215.888 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319755 -515.14378 -515.14378 -183.02214 191.58887 -117.28004 -623.37525 -515.14378 0 1319800 -515.14522 -515.14522 -2.3058613 -69.720911 57.334674 5.4686534 -515.14522 0 1319900 -515.14526 -515.14526 2.9825333 3.9881954 3.4818761 1.4775283 -515.14526 0 1320000 -515.14526 -515.14526 0.15478177 0.47573167 0.16468631 -0.17607267 -515.14526 0 1320100 -515.14527 -515.14527 0.15848226 -0.058570199 0.12870571 0.40531126 -515.14527 0 1320200 -515.14527 -515.14527 0.015915828 0.0012812976 0.0068883152 0.03957787 -515.14527 0 1320300 -515.14527 -515.14527 8.3174362e-07 8.2933815e-06 1.2793696e-05 -1.8591847e-05 -515.14527 0 1320400 -515.14527 -515.14527 1.1101889e-07 5.0289569e-08 1.9554134e-07 8.7225754e-08 -515.14527 0 1320431 -515.14527 -515.14527 -2.4026011e-08 -3.1365212e-08 -1.5943378e-08 -2.4769441e-08 -515.14527 0 Loop time of 0.937604 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.14378444 -515.14526514 -515.14526514 Force two-norm initial, final = 0.552459 3.57656e-11 Force max component initial, final = 0.493503 2.48248e-11 Final line search alpha, max atom move = 1 2.48248e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78895 | 0.78895 | 0.78895 | 0.0 | 84.14 Neigh | 0.036123 | 0.036123 | 0.036123 | 0.0 | 3.85 Comm | 0.027975 | 0.027975 | 0.027975 | 0.0 | 2.98 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.08 Other | | 0.08361 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25061 ave 25061 max 25061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25061 Ave neighs/atom = 216.043 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320431 -515.19776 -515.19776 -244.351 197.16333 -98.398756 -831.81758 -515.19776 0 1320500 -515.20016 -515.20016 6.9526276 -24.824757 41.336972 4.3456686 -515.20016 0 1320600 -515.20027 -515.20027 11.04298 6.719335 25.684146 0.7254595 -515.20027 0 1320700 -515.20027 -515.20027 -1.4394253 1.6285997 -3.2980547 -2.6488208 -515.20027 0 1320800 -515.20027 -515.20027 0.063438224 0.08304198 0.077139821 0.030132871 -515.20027 0 1320900 -515.20027 -515.20027 -0.0070192672 -0.10885265 0.042183334 0.045611516 -515.20027 0 1320923 -515.20027 -515.20027 0.017486628 -0.01396641 0.066388948 3.7345022e-05 -515.20027 0 Loop time of 0.738369 on 1 procs for 492 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.197759233 -515.200272596 -515.200272596 Force two-norm initial, final = 0.714239 5.79441e-05 Force max component initial, final = 0.658417 5.25399e-05 Final line search alpha, max atom move = 1 5.25399e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56973 | 0.56973 | 0.56973 | 0.0 | 77.16 Neigh | 0.083266 | 0.083266 | 0.083266 | 0.0 | 11.28 Comm | 0.024225 | 0.024225 | 0.024225 | 0.0 | 3.28 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.08 Other | | 0.06045 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25085 ave 25085 max 25085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25085 Ave neighs/atom = 216.25 Neighbor list builds = 130 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320923 -515.26412 -515.26412 -272.271 276.1785 -84.761302 -1008.2302 -515.26412 0 1321000 -515.26753 -515.26753 11.730549 1.8388142 8.6986115 24.654221 -515.26753 0 1321100 -515.26757 -515.26757 -3.5542297 -3.6819944 -4.9604624 -2.0202324 -515.26757 0 1321200 -515.26757 -515.26757 -2.5628733 -1.4855004 -2.5660588 -3.6370609 -515.26757 0 1321300 -515.26757 -515.26757 -0.070350082 -0.11259279 -0.065414469 -0.033042989 -515.26757 0 1321400 -515.26757 -515.26757 -0.054024481 -0.20034383 0.045676642 -0.0074062572 -515.26757 0 1321500 -515.26757 -515.26757 -0.0013471962 0.0098752953 -0.02522912 0.011312236 -515.26757 0 1321600 -515.26757 -515.26757 -0.00035337701 -0.00046349269 -0.00028438223 -0.00031225611 -515.26757 0 1321700 -515.26757 -515.26757 2.6183651e-09 4.8825395e-06 -9.1136299e-07 -3.9633214e-06 -515.26757 0 1321800 -515.26757 -515.26757 1.44169e-08 9.2452397e-09 2.1514525e-08 1.2490935e-08 -515.26757 0 1321886 -515.26757 -515.26757 5.3246066e-09 1.5622519e-08 -1.6151611e-09 1.9664614e-09 -515.26757 0 Loop time of 1.35868 on 1 procs for 963 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.264124845 -515.267566101 -515.267566101 Force two-norm initial, final = 0.866319 1.25774e-11 Force max component initial, final = 0.797869 1.23581e-11 Final line search alpha, max atom move = 1 1.23581e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1434 | 1.1434 | 1.1434 | 0.0 | 84.16 Neigh | 0.050383 | 0.050383 | 0.050383 | 0.0 | 3.71 Comm | 0.040932 | 0.040932 | 0.040932 | 0.0 | 3.01 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.09 Other | | 0.1225 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321886 -515.34145 -515.34145 -390.995 154.56903 -120.31415 -1207.2399 -515.34145 0 1321900 -515.34527 -515.34527 -410.15581 -733.23931 -405.08527 -92.142849 -515.34527 0 1322000 -515.34593 -515.34593 -37.645976 -36.754409 -33.006132 -43.177388 -515.34593 0 1322100 -515.34594 -515.34594 -4.2395496 -7.31839 -1.1989349 -4.2013239 -515.34594 0 1322200 -515.34594 -515.34594 -0.950643 -0.81520582 -1.7324834 -0.30423982 -515.34594 0 1322300 -515.34594 -515.34594 -0.25509391 -0.30460602 -0.1261677 -0.33450801 -515.34594 0 1322400 -515.34594 -515.34594 0.0018110458 0.0019040837 0.0023782937 0.00115076 -515.34594 0 1322500 -515.34594 -515.34594 -4.0032202e-07 5.7110353e-06 -3.3744241e-05 2.683224e-05 -515.34594 0 1322547 -515.34594 -515.34594 -2.3658209e-06 -2.4333651e-06 -7.3573181e-07 -3.9283657e-06 -515.34594 0 Loop time of 0.927563 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.341452271 -515.34594131 -515.34594131 Force two-norm initial, final = 1.00738 5.74674e-09 Force max component initial, final = 0.955111 3.10819e-09 Final line search alpha, max atom move = 1 3.10819e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7737 | 0.7737 | 0.7737 | 0.0 | 83.41 Neigh | 0.04224 | 0.04224 | 0.04224 | 0.0 | 4.55 Comm | 0.027924 | 0.027924 | 0.027924 | 0.0 | 3.01 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.09 Other | | 0.08268 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322547 -515.42723 -515.42723 -386.0453 228.56864 -129.89323 -1256.8113 -515.42723 0 1322600 -515.43194 -515.43194 -2.131786 -6.312829 -7.1261703 7.0436414 -515.43194 0 1322700 -515.43208 -515.43208 0.64596633 -6.9803684 4.4025579 4.5157096 -515.43208 0 1322800 -515.43208 -515.43208 -0.6436766 0.28319639 -1.7592177 -0.45500852 -515.43208 0 1322900 -515.43208 -515.43208 0.31466885 -0.52936214 0.036638249 1.4367305 -515.43208 0 1323000 -515.43208 -515.43208 -0.01915129 0.005296795 0.051968323 -0.11471899 -515.43208 0 1323100 -515.43208 -515.43208 -0.0060093868 -0.0051487553 -0.0051291212 -0.0077502839 -515.43208 0 1323200 -515.43208 -515.43208 0.0017955034 -0.012352174 -0.0043464362 0.022085121 -515.43208 0 1323300 -515.43208 -515.43208 -4.6258826e-05 -2.4208645e-06 -9.5628404e-05 -4.072721e-05 -515.43208 0 1323319 -515.43208 -515.43208 -2.3580713e-07 -4.2757175e-07 -6.0066019e-08 -2.1978362e-07 -515.43208 0 Loop time of 1.09496 on 1 procs for 772 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.42723126 -515.432081488 -515.432081488 Force two-norm initial, final = 1.05579 4.46269e-09 Force max component initial, final = 0.994003 8.60487e-10 Final line search alpha, max atom move = 0.5 4.30244e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91312 | 0.91312 | 0.91312 | 0.0 | 83.39 Neigh | 0.049407 | 0.049407 | 0.049407 | 0.0 | 4.51 Comm | 0.033069 | 0.033069 | 0.033069 | 0.0 | 3.02 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.08 Other | | 0.09829 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323319 -515.51561 -515.51561 -369.46632 222.49612 -146.22439 -1184.6707 -515.51561 0 1323400 -515.52002 -515.52002 -2.4353354 -3.9428391 5.0906708 -8.4538377 -515.52002 0 1323500 -515.52008 -515.52008 -0.047805429 0.25665633 -0.31460483 -0.085467786 -515.52008 0 1323600 -515.52008 -515.52008 0.54853982 1.2735366 -0.070697343 0.44278015 -515.52008 0 1323700 -515.52008 -515.52008 -0.018171252 0.12693761 0.5216043 -0.70305567 -515.52008 0 1323800 -515.52008 -515.52008 -0.12749052 -0.10818143 -0.23556721 -0.038722913 -515.52008 0 1323900 -515.52008 -515.52008 0.0025008259 0.0065971044 -0.064002469 0.064907843 -515.52008 0 1324000 -515.52008 -515.52008 0.0028525504 0.0067854266 -0.011091714 0.012863939 -515.52008 0 1324100 -515.52008 -515.52008 6.731288e-05 8.2329601e-05 5.6701859e-05 6.2907181e-05 -515.52008 0 1324200 -515.52008 -515.52008 -9.4748891e-09 -1.5850914e-08 -7.430301e-09 -5.1434527e-09 -515.52008 0 1324269 -515.52008 -515.52008 3.8402923e-08 4.6576638e-08 2.4463612e-08 4.4168518e-08 -515.52008 0 Loop time of 1.31798 on 1 procs for 950 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.515611656 -515.520081578 -515.520081578 Force two-norm initial, final = 0.999769 5.46699e-11 Force max component initial, final = 0.936642 3.68078e-11 Final line search alpha, max atom move = 1 3.68078e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1006 | 1.1006 | 1.1006 | 0.0 | 83.51 Neigh | 0.059681 | 0.059681 | 0.059681 | 0.0 | 4.53 Comm | 0.039864 | 0.039864 | 0.039864 | 0.0 | 3.02 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.09 Other | | 0.1164 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324269 -515.59947 -515.59947 -337.38472 207.76396 -175.97705 -1043.9411 -515.59947 0 1324300 -515.60267 -515.60267 -3.3515712 -2.3265773 -48.526466 40.798329 -515.60267 0 1324400 -515.60294 -515.60294 -3.0940283 3.3492982 -9.817162 -2.8142211 -515.60294 0 1324500 -515.60295 -515.60295 0.41561635 0.83256602 0.28421379 0.13006923 -515.60295 0 1324600 -515.60295 -515.60295 0.019416511 0.029655292 -0.019083559 0.047677801 -515.60295 0 1324700 -515.60295 -515.60295 0.0095814734 0.01668002 -0.011479994 0.023544394 -515.60295 0 1324800 -515.60295 -515.60295 0.00036474939 -0.00020248792 -0.00013461938 0.0014313555 -515.60295 0 1324900 -515.60295 -515.60295 0.00022654964 -0.0017813445 0.001854015 0.00060697851 -515.60295 0 1325000 -515.60295 -515.60295 -2.73192e-06 -4.3522968e-06 -4.3142874e-06 4.7082412e-07 -515.60295 0 1325100 -515.60295 -515.60295 3.1680169e-08 4.1321822e-08 2.8735431e-08 2.4983255e-08 -515.60295 0 1325157 -515.60295 -515.60295 -8.2142091e-09 -2.3179856e-08 -3.1575252e-09 1.6947545e-09 -515.60295 0 Loop time of 1.26365 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.599470881 -515.602950243 -515.602950243 Force two-norm initial, final = 0.887681 1.86296e-11 Force max component initial, final = 0.82512 1.8313e-11 Final line search alpha, max atom move = 1 1.8313e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0633 | 1.0633 | 1.0633 | 0.0 | 84.14 Neigh | 0.047255 | 0.047255 | 0.047255 | 0.0 | 3.74 Comm | 0.037725 | 0.037725 | 0.037725 | 0.0 | 2.99 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.09 Other | | 0.1141 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325157 -515.66739 -515.66739 -302.00896 81.208213 -169.93386 -817.30122 -515.66739 0 1325200 -515.66928 -515.66928 -8.7507162 -35.351509 -88.130115 97.229476 -515.66928 0 1325300 -515.66941 -515.66941 -1.5289101 -0.98521715 -0.88228107 -2.719232 -515.66941 0 1325400 -515.66941 -515.66941 0.29970893 -0.54693902 1.6451221 -0.19905627 -515.66941 0 1325500 -515.66941 -515.66941 0.38237768 0.42967434 0.52773886 0.18971983 -515.66941 0 1325600 -515.66941 -515.66941 -0.10572784 -0.13855535 -0.3088969 0.13026875 -515.66941 0 1325700 -515.66941 -515.66941 0.00071873183 0.00076632208 0.00079114996 0.00059872344 -515.66941 0 1325789 -515.66941 -515.66941 1.3457912e-06 -9.3094511e-05 -4.4541625e-06 0.00010158605 -515.66941 0 Loop time of 0.897144 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.667386498 -515.66941245 -515.66941245 Force two-norm initial, final = 0.689316 1.22677e-07 Force max component initial, final = 0.645813 8.02754e-08 Final line search alpha, max atom move = 1 8.02754e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74924 | 0.74924 | 0.74924 | 0.0 | 83.51 Neigh | 0.039455 | 0.039455 | 0.039455 | 0.0 | 4.40 Comm | 0.027111 | 0.027111 | 0.027111 | 0.0 | 3.02 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.09 Other | | 0.0804 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325789 -515.70807 -515.70807 -189.27562 27.759287 -108.00918 -487.57696 -515.70807 0 1325800 -515.7086 -515.7086 -50.396847 -50.658437 -44.632819 -55.899285 -515.7086 0 1325900 -515.70873 -515.70873 7.3036519 -1.7101156 9.2291583 14.391913 -515.70873 0 1326000 -515.70874 -515.70874 -9.131671 -11.016123 -13.506855 -2.8720347 -515.70874 0 1326100 -515.70874 -515.70874 -0.12083183 -0.076641347 0.019946238 -0.30580038 -515.70874 0 1326134 -515.70874 -515.70874 -0.0040138165 0.011501602 0.037968763 -0.061511814 -515.70874 0 Loop time of 0.526973 on 1 procs for 345 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.708073647 -515.708740896 -515.708740896 Force two-norm initial, final = 0.409296 5.86925e-05 Force max component initial, final = 0.385188 4.8596e-05 Final line search alpha, max atom move = 1 4.8596e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41223 | 0.41223 | 0.41223 | 0.0 | 78.23 Neigh | 0.05267 | 0.05267 | 0.05267 | 0.0 | 9.99 Comm | 0.016926 | 0.016926 | 0.016926 | 0.0 | 3.21 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.08 Other | | 0.04462 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326134 -515.71515 -515.71515 -6.1663878 52.382725 -27.354661 -43.527228 -515.71515 0 1326200 -515.71522 -515.71522 -9.3287018 -9.8894921 0.11831879 -18.214932 -515.71522 0 1326300 -515.71523 -515.71523 -1.157983 -8.0811111 0.84863525 3.7585268 -515.71523 0 1326400 -515.71523 -515.71523 0.070423273 -0.36125404 1.2663634 -0.69383954 -515.71523 0 1326500 -515.71523 -515.71523 -0.0014951136 -0.039816763 -0.035813208 0.07114463 -515.71523 0 1326600 -515.71523 -515.71523 9.9803302e-06 1.3357763e-05 1.5805584e-05 7.7764413e-07 -515.71523 0 1326622 -515.71523 -515.71523 7.5415882e-05 5.4600179e-05 8.0318259e-05 9.1329208e-05 -515.71523 0 Loop time of 0.679026 on 1 procs for 488 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.715147897 -515.715226312 -515.715226312 Force two-norm initial, final = 0.0674803 1.05489e-07 Force max component initial, final = 0.0413774 7.21424e-08 Final line search alpha, max atom move = 1 7.21424e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57785 | 0.57785 | 0.57785 | 0.0 | 85.10 Neigh | 0.018371 | 0.018371 | 0.018371 | 0.0 | 2.71 Comm | 0.020094 | 0.020094 | 0.020094 | 0.0 | 2.96 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.08 Other | | 0.06203 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326622 -515.68872 -515.68872 181.64137 54.426362 56.736948 433.7608 -515.68872 0 1326700 -515.68939 -515.68939 18.157165 15.761695 31.587825 7.121976 -515.68939 0 1326800 -515.68939 -515.68939 0.75848467 1.024101 0.9630856 0.28826742 -515.68939 0 1326900 -515.6894 -515.6894 -0.010601276 -0.045247943 -0.092928563 0.10637268 -515.6894 0 1327000 -515.6894 -515.6894 -0.016406056 -0.0065403988 -0.014274523 -0.028403247 -515.6894 0 1327100 -515.6894 -515.6894 -7.5120853e-06 -3.4745945e-06 -1.0435666e-05 -8.6259954e-06 -515.6894 0 1327200 -515.6894 -515.6894 5.8356978e-09 6.5779974e-09 6.994114e-09 3.9349819e-09 -515.6894 0 1327222 -515.6894 -515.6894 -6.5225443e-09 -1.4052312e-08 4.0738934e-09 -9.5892142e-09 -515.6894 0 Loop time of 0.844059 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688715785 -515.689395077 -515.689395077 Force two-norm initial, final = 0.367721 1.43424e-11 Force max component initial, final = 0.342629 1.11016e-11 Final line search alpha, max atom move = 1 1.11016e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70936 | 0.70936 | 0.70936 | 0.0 | 84.04 Neigh | 0.033423 | 0.033423 | 0.033423 | 0.0 | 3.96 Comm | 0.025066 | 0.025066 | 0.025066 | 0.0 | 2.97 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.08 Other | | 0.0754 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327222 -515.63409 -515.63409 200.66988 -138.25123 74.664653 665.5962 -515.63409 0 1327300 -515.63581 -515.63581 -3.3941867 -2.1231169 -2.9679138 -5.0915295 -515.63581 0 1327400 -515.63583 -515.63583 -0.69165968 1.9653349 -3.0312484 -1.0090655 -515.63583 0 1327500 -515.63583 -515.63583 0.38466133 -0.63309095 -0.64800728 2.4350822 -515.63583 0 1327600 -515.63584 -515.63584 0.012143252 0.013625083 -0.03431221 0.057116883 -515.63584 0 1327700 -515.63584 -515.63584 -0.043134473 -0.053176838 -0.040419644 -0.035806938 -515.63584 0 1327751 -515.63584 -515.63584 -4.2523854e-05 0.00077062067 -0.0018694622 0.00097126996 -515.63584 0 Loop time of 0.761719 on 1 procs for 529 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.634089833 -515.635835299 -515.635835299 Force two-norm initial, final = 0.575157 2.8039e-06 Force max component initial, final = 0.525818 1.47701e-06 Final line search alpha, max atom move = 1 1.47701e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62771 | 0.62771 | 0.62771 | 0.0 | 82.41 Neigh | 0.043281 | 0.043281 | 0.043281 | 0.0 | 5.68 Comm | 0.023216 | 0.023216 | 0.023216 | 0.0 | 3.05 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.08 Other | | 0.06677 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327751 -515.56037 -515.56037 163.8209 -368.70798 52.377796 807.79287 -515.56037 0 1327800 -515.56308 -515.56308 73.549493 88.340021 23.382999 108.92546 -515.56308 0 1327900 -515.56315 -515.56315 1.0270464 -5.5357948 -4.3877845 13.004718 -515.56315 0 1328000 -515.56315 -515.56315 0.059660007 -0.68273945 -0.57698086 1.4387003 -515.56315 0 1328100 -515.56315 -515.56315 -0.012505548 -0.71071631 -0.29466193 0.96786159 -515.56315 0 1328200 -515.56315 -515.56315 -0.00062369907 0.0059343786 -0.013215241 0.0054097657 -515.56315 0 1328300 -515.56315 -515.56315 -0.00061523395 0.0078911585 0.00019261022 -0.0099294706 -515.56315 0 1328400 -515.56315 -515.56315 6.7799391e-05 -0.00010152292 0.0001871163 0.00011780479 -515.56315 0 1328500 -515.56315 -515.56315 4.4624063e-06 3.8592136e-06 3.9107504e-06 5.6172549e-06 -515.56315 0 1328582 -515.56315 -515.56315 3.9030406e-11 1.7757621e-10 6.2847559e-09 -6.3452409e-09 -515.56315 0 Loop time of 1.19598 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.560365249 -515.563149051 -515.563149051 Force two-norm initial, final = 0.747162 1.23203e-11 Force max component initial, final = 0.638246 5.01279e-12 Final line search alpha, max atom move = 1 5.01279e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0038 | 1.0038 | 1.0038 | 0.0 | 83.93 Neigh | 0.046468 | 0.046468 | 0.046468 | 0.0 | 3.89 Comm | 0.036001 | 0.036001 | 0.036001 | 0.0 | 3.01 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.08 Other | | 0.1085 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328582 -515.47678 -515.47678 207.39641 -449.77552 77.790884 994.17386 -515.47678 0 1328600 -515.48017 -515.48017 129.16082 139.62141 392.35593 -144.49488 -515.48017 0 1328700 -515.48051 -515.48051 2.0367921 5.5000637 12.532789 -11.922476 -515.48051 0 1328800 -515.48051 -515.48051 0.27410435 0.80404955 -0.069798138 0.088061641 -515.48051 0 1328900 -515.48051 -515.48051 -4.5682053e-05 -0.0042709525 0.0007562772 0.0033776291 -515.48051 0 1329000 -515.48051 -515.48051 -6.169171e-07 0.00011259325 8.1710634e-05 -0.00019615464 -515.48051 0 1329060 -515.48051 -515.48051 1.1745769e-07 6.1467359e-07 -7.7455662e-08 -1.8484486e-07 -515.48051 0 Loop time of 0.680651 on 1 procs for 478 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.476784398 -515.480511525 -515.480511525 Force two-norm initial, final = 0.911931 1.78371e-09 Force max component initial, final = 0.785622 4.8593e-10 Final line search alpha, max atom move = 1 4.8593e-10 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56378 | 0.56378 | 0.56378 | 0.0 | 82.83 Neigh | 0.034553 | 0.034553 | 0.034553 | 0.0 | 5.08 Comm | 0.020704 | 0.020704 | 0.020704 | 0.0 | 3.04 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.08 Other | | 0.06091 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25094 ave 25094 max 25094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25094 Ave neighs/atom = 216.328 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329060 -515.54096 -515.54096 -173.00069 5.2746412 161.42861 -685.70532 -515.54096 0 1329100 -515.5425 -515.5425 1.3069571 1.3451469 26.380665 -23.804941 -515.5425 0 1329200 -515.54256 -515.54256 -1.0198172 -1.6486046 -3.0317761 1.6209292 -515.54256 0 1329300 -515.54256 -515.54256 -1.135593 -0.11874801 -0.11393703 -3.1740941 -515.54256 0 1329400 -515.54256 -515.54256 -0.49078068 -1.9540275 -0.92322832 1.4049137 -515.54256 0 1329500 -515.54256 -515.54256 -0.28331193 0.034413566 -0.4727707 -0.41157865 -515.54256 0 1329591 -515.54256 -515.54256 0.0055825063 -0.019607427 0.048485457 -0.012130511 -515.54256 0 Loop time of 0.76985 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.540955604 -515.542563262 -515.542563262 Force two-norm initial, final = 0.584442 4.26956e-05 Force max component initial, final = 0.54196 3.8313e-05 Final line search alpha, max atom move = 1 3.8313e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63491 | 0.63491 | 0.63491 | 0.0 | 82.47 Neigh | 0.041729 | 0.041729 | 0.041729 | 0.0 | 5.42 Comm | 0.023562 | 0.023562 | 0.023562 | 0.0 | 3.06 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.08 Other | | 0.06888 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329591 -515.45662 -515.45662 239.37323 -418.04512 131.4054 1004.7594 -515.45662 0 1329600 -515.4596 -515.4596 -294.04113 -46.630074 -386.68485 -448.80847 -515.4596 0 1329700 -515.46022 -515.46022 -13.37982 0.33162167 -31.003941 -9.4671403 -515.46022 0 1329800 -515.46023 -515.46023 -0.39524086 -1.4271564 -1.4534181 1.6948519 -515.46023 0 1329900 -515.46023 -515.46023 -0.14696909 0.44526844 0.26099155 -1.1471673 -515.46023 0 1329987 -515.46023 -515.46023 -0.065935128 -0.1290037 -0.020151916 -0.048649764 -515.46023 0 Loop time of 0.597158 on 1 procs for 396 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.456620787 -515.460226919 -515.460226919 Force two-norm initial, final = 0.911565 0.000149839 Force max component initial, final = 0.794013 0.000101987 Final line search alpha, max atom move = 1 0.000101987 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4731 | 0.4731 | 0.4731 | 0.0 | 79.23 Neigh | 0.053119 | 0.053119 | 0.053119 | 0.0 | 8.90 Comm | 0.019061 | 0.019061 | 0.019061 | 0.0 | 3.19 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.08 Other | | 0.05131 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25086 ave 25086 max 25086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25086 Ave neighs/atom = 216.259 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329987 -515.37672 -515.37672 300.66255 -297.64485 155.78637 1043.8461 -515.37672 0 1330000 -515.37974 -515.37974 -110.04949 -161.14543 21.777034 -190.78008 -515.37974 0 1330100 -515.38035 -515.38035 3.840514 -0.4580669 6.5984033 5.3812056 -515.38035 0 1330200 -515.38035 -515.38035 0.70976823 0.77462257 -0.00054806882 1.3552302 -515.38035 0 1330300 -515.38035 -515.38035 0.22387528 0.25255682 0.13945472 0.2796143 -515.38035 0 1330400 -515.38035 -515.38035 -0.46931237 -0.35889792 -0.49695538 -0.5520838 -515.38035 0 1330500 -515.38035 -515.38035 0.00047651111 0.0022315457 2.2973738e-05 -0.00082498608 -515.38035 0 1330600 -515.38035 -515.38035 0.00023855435 0.0020328508 -0.0018541123 0.00053692458 -515.38035 0 1330700 -515.38035 -515.38035 -1.3170621e-07 -1.88564e-05 1.8827137e-05 -3.6585542e-07 -515.38035 0 1330709 -515.38035 -515.38035 9.1424705e-07 -1.62441e-05 -1.5169195e-05 3.4156036e-05 -515.38035 0 Loop time of 1.0268 on 1 procs for 722 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.376721324 -515.380349389 -515.380349389 Force two-norm initial, final = 0.911553 3.69577e-08 Force max component initial, final = 0.825067 2.69949e-08 Final line search alpha, max atom move = 1 2.69949e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.856 | 0.856 | 0.856 | 0.0 | 83.37 Neigh | 0.046874 | 0.046874 | 0.046874 | 0.0 | 4.57 Comm | 0.031285 | 0.031285 | 0.031285 | 0.0 | 3.05 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.08 Other | | 0.0916 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330709 -515.30483 -515.30483 263.10881 -362.66179 170.37917 981.60906 -515.30483 0 1330800 -515.30788 -515.30788 -3.515764 -5.0121944 -2.2292353 -3.3058623 -515.30788 0 1330900 -515.30788 -515.30788 -0.25578759 -1.1892103 -1.1099513 1.5317988 -515.30788 0 1331000 -515.30788 -515.30788 -1.3400334 -1.5812943 0.7450741 -3.18388 -515.30788 0 1331100 -515.30788 -515.30788 0.17619015 0.18253542 0.42396932 -0.077934292 -515.30788 0 1331200 -515.30788 -515.30788 -0.00084876573 0.00017890536 -0.001853748 -0.00087145458 -515.30788 0 1331273 -515.30788 -515.30788 0.00044997484 0.00035724729 0.00049798806 0.00049468918 -515.30788 0 Loop time of 0.804859 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.304827663 -515.30787825 -515.30787825 Force two-norm initial, final = 0.876087 6.53203e-07 Force max component initial, final = 0.776062 3.93767e-07 Final line search alpha, max atom move = 1 3.93767e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67466 | 0.67466 | 0.67466 | 0.0 | 83.82 Neigh | 0.033361 | 0.033361 | 0.033361 | 0.0 | 4.14 Comm | 0.023991 | 0.023991 | 0.023991 | 0.0 | 2.98 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.08 Other | | 0.0721 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331273 -515.24298 -515.24298 264.97796 -277.60087 186.81678 885.71798 -515.24298 0 1331300 -515.24518 -515.24518 -4.6517905 -34.652621 43.578537 -22.881288 -515.24518 0 1331400 -515.24532 -515.24532 -1.5866361 0.21515894 -6.6392208 1.6641534 -515.24532 0 1331500 -515.24533 -515.24533 0.078497625 0.76527232 -7.7984736 7.2686942 -515.24533 0 1331600 -515.24533 -515.24533 2.4517229 3.5717586 2.4048461 1.3785641 -515.24533 0 1331700 -515.24533 -515.24533 -0.50976947 -0.34062173 -0.85579197 -0.33289472 -515.24533 0 1331800 -515.24533 -515.24533 0.0044478874 -0.0076868046 0.001324735 0.019705732 -515.24533 0 1331900 -515.24533 -515.24533 0.029515961 0.092027484 0.0015260529 -0.0050056536 -515.24533 0 1332000 -515.24533 -515.24533 -5.1281707e-05 0.001413921 0.0012717105 -0.0028394767 -515.24533 0 1332100 -515.24533 -515.24533 -7.5290613e-10 1.4448932e-08 5.9354561e-09 -2.2643106e-08 -515.24533 0 1332200 -515.24533 -515.24533 6.534664e-09 2.9686316e-09 -8.8164994e-09 2.545186e-08 -515.24533 0 1332300 -515.24533 -515.24533 3.9136202e-09 -8.2875484e-10 3.339057e-09 9.2305583e-09 -515.24533 0 1332302 -515.24533 -515.24533 1.9307876e-09 4.1670047e-09 1.7637491e-09 -1.3839109e-10 -515.24533 0 Loop time of 1.44422 on 1 procs for 1029 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.242984961 -515.245325912 -515.245325912 Force two-norm initial, final = 0.780054 4.61006e-12 Force max component initial, final = 0.700405 3.29633e-12 Final line search alpha, max atom move = 1 3.29633e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2252 | 1.2252 | 1.2252 | 0.0 | 84.84 Neigh | 0.044146 | 0.044146 | 0.044146 | 0.0 | 3.06 Comm | 0.042511 | 0.042511 | 0.042511 | 0.0 | 2.94 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.08 Other | | 0.1309 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332302 -515.19396 -515.19396 274.94445 -149.06548 213.30451 760.59431 -515.19396 0 1332400 -515.19556 -515.19556 3.1000412 2.5159154 6.6073408 0.17686756 -515.19556 0 1332500 -515.19556 -515.19556 -2.2441211 -3.6843792 -1.131979 -1.9160049 -515.19556 0 1332600 -515.19556 -515.19556 0.0042742342 -0.17636712 -0.021931085 0.21112091 -515.19556 0 1332700 -515.19556 -515.19556 0.0044536568 -0.0034693486 -0.077417869 0.094248188 -515.19556 0 1332800 -515.19556 -515.19556 -9.3250122e-06 -3.1128043e-05 -8.4877269e-07 4.0017792e-06 -515.19556 0 1332900 -515.19556 -515.19556 1.422015e-06 1.1322346e-06 1.8059765e-06 1.3278337e-06 -515.19556 0 1332958 -515.19556 -515.19556 4.8211062e-09 7.7333762e-09 -6.7512235e-09 1.3481166e-08 -515.19556 0 Loop time of 0.929274 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.193958007 -515.195562272 -515.195562272 Force two-norm initial, final = 0.659752 1.95354e-11 Force max component initial, final = 0.601592 1.06627e-11 Final line search alpha, max atom move = 1 1.06627e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77055 | 0.77055 | 0.77055 | 0.0 | 82.92 Neigh | 0.047249 | 0.047249 | 0.047249 | 0.0 | 5.08 Comm | 0.028245 | 0.028245 | 0.028245 | 0.0 | 3.04 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.09 Other | | 0.08229 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332958 -515.15958 -515.15958 252.52477 -28.365103 180.42948 605.50992 -515.15958 0 1333000 -515.16041 -515.16041 -15.421261 -40.819587 23.45533 -28.899527 -515.16041 0 1333100 -515.16048 -515.16048 -2.3601794 2.6222092 2.2279276 -11.930675 -515.16048 0 1333200 -515.16048 -515.16048 1.0541805 0.98359428 3.001162 -0.82221475 -515.16048 0 1333300 -515.16048 -515.16048 1.9557382 1.7142139 2.2319518 1.9210487 -515.16048 0 1333400 -515.16048 -515.16048 0.5419685 0.49145078 0.37280606 0.76164866 -515.16048 0 1333500 -515.16048 -515.16048 0.13116478 0.17836168 0.10526917 0.10986348 -515.16048 0 1333600 -515.16048 -515.16048 0.068811601 0.16719896 0.044775807 -0.0055399612 -515.16048 0 1333700 -515.16048 -515.16048 0.007836256 0.0074611444 0.0080611011 0.0079865226 -515.16048 0 1333800 -515.16048 -515.16048 -3.2175623e-07 1.5015441e-06 -1.3451333e-06 -1.1216794e-06 -515.16048 0 1333900 -515.16048 -515.16048 -5.5412039e-08 -1.6805304e-08 -1.5189509e-07 2.4642798e-09 -515.16048 0 1333964 -515.16048 -515.16048 -1.161466e-09 -4.4916006e-10 6.2398347e-10 -3.6592216e-09 -515.16048 0 Loop time of 1.36418 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.159576184 -515.160483059 -515.160483059 Force two-norm initial, final = 0.516011 4.28499e-12 Force max component initial, final = 0.479033 2.89492e-12 Final line search alpha, max atom move = 1 2.89492e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1681 | 1.1681 | 1.1681 | 0.0 | 85.63 Neigh | 0.031926 | 0.031926 | 0.031926 | 0.0 | 2.34 Comm | 0.039821 | 0.039821 | 0.039821 | 0.0 | 2.92 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.08 Other | | 0.1229 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333964 -515.14055 -515.14055 172.61671 24.473153 70.905378 422.4716 -515.14055 0 1334000 -515.14085 -515.14085 -4.2545191 -48.553959 48.477747 -12.687345 -515.14085 0 1334100 -515.14089 -515.14089 -1.0623711 -1.5057973 -1.1164895 -0.56482648 -515.14089 0 1334200 -515.14089 -515.14089 -2.7157702 -3.5391017 -2.2553091 -2.3528999 -515.14089 0 1334300 -515.14089 -515.14089 -0.64135698 0.78906225 -0.51671465 -2.1964185 -515.14089 0 1334400 -515.1409 -515.1409 -0.84624517 -1.6443408 0.26030039 -1.1546951 -515.1409 0 1334500 -515.1409 -515.1409 -0.042603857 -0.16642321 0.054065816 -0.015454179 -515.1409 0 1334600 -515.1409 -515.1409 0.0047939812 0.00094145839 0.0053790794 0.0080614057 -515.1409 0 1334700 -515.1409 -515.1409 -2.6814496e-06 0.00013230425 -0.00020508054 6.4731941e-05 -515.1409 0 1334800 -515.1409 -515.1409 -3.4314135e-07 2.6552667e-08 7.9629995e-08 -1.1356067e-06 -515.1409 0 1334900 -515.1409 -515.1409 1.4766039e-08 -5.579792e-08 3.9343407e-08 6.0752632e-08 -515.1409 0 1334968 -515.1409 -515.1409 -9.0831233e-09 -1.4836463e-08 -2.2070078e-08 9.6571704e-09 -515.1409 0 Loop time of 1.38199 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.140545161 -515.140895143 -515.140895143 Force two-norm initial, final = 0.346714 2.25574e-11 Force max component initial, final = 0.334292 1.74658e-11 Final line search alpha, max atom move = 1 1.74658e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1937 | 1.1937 | 1.1937 | 0.0 | 86.38 Neigh | 0.019967 | 0.019967 | 0.019967 | 0.0 | 1.44 Comm | 0.039855 | 0.039855 | 0.039855 | 0.0 | 2.88 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.09 Other | | 0.127 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334968 -515.13623 -515.13623 146.73365 122.31914 61.417484 256.46432 -515.13623 0 1335000 -515.13631 -515.13631 -8.1910274 -46.120835 23.40123 -1.8534772 -515.13631 0 1335100 -515.13631 -515.13631 -0.23069856 -0.2476327 -0.34779964 -0.096663346 -515.13631 0 1335200 -515.13631 -515.13631 -0.39035986 -0.43798196 -0.33874764 -0.39434998 -515.13631 0 1335300 -515.13631 -515.13631 -0.11440386 -0.012988925 -0.19928753 -0.13093512 -515.13631 0 1335400 -515.13631 -515.13631 0.028451686 0.097058417 0.11185473 -0.12355809 -515.13631 0 1335500 -515.13631 -515.13631 0.00051406723 0.00018726523 0.00088785658 0.00046707988 -515.13631 0 1335600 -515.13631 -515.13631 2.2127441e-05 -3.4083084e-05 3.1531492e-05 6.8933916e-05 -515.13631 0 1335700 -515.13631 -515.13631 1.4418901e-07 7.2904765e-08 3.8142685e-07 -2.1764589e-08 -515.13631 0 1335757 -515.13631 -515.13631 9.7639122e-08 1.3407746e-07 2.0131665e-07 -4.2476742e-08 -515.13631 0 Loop time of 1.06888 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.136232018 -515.136314401 -515.136314401 Force two-norm initial, final = 0.231321 1.97364e-10 Force max component initial, final = 0.202961 1.59335e-10 Final line search alpha, max atom move = 1 1.59335e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92479 | 0.92479 | 0.92479 | 0.0 | 86.52 Neigh | 0.014689 | 0.014689 | 0.014689 | 0.0 | 1.37 Comm | 0.030753 | 0.030753 | 0.030753 | 0.0 | 2.88 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.09 Other | | 0.09753 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335757 -515.14583 -515.14583 83.746889 178.33085 32.411118 40.498699 -515.14583 0 1335800 -515.14591 -515.14591 -0.14917338 0.95929334 -0.54075265 -0.86606083 -515.14591 0 1335900 -515.14592 -515.14592 -0.8255912 5.1191072 4.3969275 -11.992808 -515.14592 0 1336000 -515.14592 -515.14592 -0.75364124 -1.6776729 0.27195191 -0.8552027 -515.14592 0 1336100 -515.14592 -515.14592 -0.060622275 -0.1913236 -0.1386068 0.14806358 -515.14592 0 1336200 -515.14592 -515.14592 0.0039544871 0.0089239029 0.0013025308 0.0016370276 -515.14592 0 1336300 -515.14592 -515.14592 0.0031082376 0.0042513635 0.0032864188 0.0017869305 -515.14592 0 1336400 -515.14592 -515.14592 0.0007776511 -0.0010831236 -0.001985128 0.0054012049 -515.14592 0 1336500 -515.14592 -515.14592 8.1720631e-05 8.2327211e-05 8.0080023e-05 8.275466e-05 -515.14592 0 1336600 -515.14592 -515.14592 5.1901652e-08 -5.5166533e-08 7.2433412e-08 1.3843808e-07 -515.14592 0 1336700 -515.14592 -515.14592 6.0702437e-09 2.8579092e-09 7.0085646e-09 8.3442571e-09 -515.14592 0 1336734 -515.14592 -515.14592 1.2133876e-09 4.9359065e-10 2.8306526e-09 3.1591953e-10 -515.14592 0 Loop time of 1.35045 on 1 procs for 977 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.145834601 -515.145920493 -515.145920493 Force two-norm initial, final = 0.153349 4.11299e-12 Force max component initial, final = 0.141142 2.24043e-12 Final line search alpha, max atom move = 1 2.24043e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1668 | 1.1668 | 1.1668 | 0.0 | 86.40 Neigh | 0.020869 | 0.020869 | 0.020869 | 0.0 | 1.55 Comm | 0.038693 | 0.038693 | 0.038693 | 0.0 | 2.87 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.08 Other | | 0.1228 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336734 -515.16855 -515.16855 -40.158552 170.5393 -123.69878 -167.31618 -515.16855 0 1336800 -515.16891 -515.16891 -4.0614079 -3.1026732 5.6721575 -14.753708 -515.16891 0 1336900 -515.16892 -515.16892 -1.0432751 -2.9646354 3.1262548 -3.2914447 -515.16892 0 1337000 -515.16892 -515.16892 1.3551635 0.31473821 1.0610985 2.6896538 -515.16892 0 1337100 -515.16892 -515.16892 0.077274749 0.2868444 0.069469261 -0.12448941 -515.16892 0 1337184 -515.16892 -515.16892 0.084106578 0.080644644 0.027547863 0.14412723 -515.16892 0 Loop time of 0.619788 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.168554077 -515.168919433 -515.168919433 Force two-norm initial, final = 0.233736 0.000200548 Force max component initial, final = 0.134978 0.000114074 Final line search alpha, max atom move = 1 0.000114074 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52187 | 0.52187 | 0.52187 | 0.0 | 84.20 Neigh | 0.024137 | 0.024137 | 0.024137 | 0.0 | 3.89 Comm | 0.018478 | 0.018478 | 0.018478 | 0.0 | 2.98 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.08 Other | | 0.0547 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337184 -515.20338 -515.20338 -154.63268 180.20595 -155.42044 -488.68355 -515.20338 0 1337200 -515.20427 -515.20427 -120.41671 -106.62026 -2.2397495 -252.39013 -515.20427 0 1337300 -515.20441 -515.20441 -1.8581129 -2.3977655 -1.6344342 -1.5421392 -515.20441 0 1337400 -515.20442 -515.20442 1.3844262 1.0400266 1.9882612 1.1249909 -515.20442 0 1337500 -515.20442 -515.20442 -0.047775035 -0.037093739 0.54145097 -0.64768234 -515.20442 0 1337600 -515.20442 -515.20442 -0.16123916 0.5587821 -0.23970519 -0.80279439 -515.20442 0 1337700 -515.20442 -515.20442 0.3219377 0.044774406 0.58390803 0.33713067 -515.20442 0 1337800 -515.20442 -515.20442 0.11891675 0.082633426 0.050228837 0.22388799 -515.20442 0 1337900 -515.20442 -515.20442 -0.92506106 -0.92801691 -1.0450188 -0.80214746 -515.20442 0 1338000 -515.20442 -515.20442 -0.00069843922 4.2750393e-05 0.0020745273 -0.0042125954 -515.20442 0 1338100 -515.20442 -515.20442 0.0021347284 0.0026778287 0.0032452658 0.0004810908 -515.20442 0 1338200 -515.20442 -515.20442 1.2789817e-05 1.3831596e-05 8.8064603e-06 1.5731395e-05 -515.20442 0 1338300 -515.20442 -515.20442 -7.8181561e-08 4.3083907e-08 -2.0438449e-07 -7.3244096e-08 -515.20442 0 1338400 -515.20442 -515.20442 2.9365403e-10 1.170215e-07 -2.4661169e-09 -1.1367443e-07 -515.20442 0 1338406 -515.20442 -515.20442 1.6707619e-08 2.2949935e-08 1.3308531e-08 1.3864391e-08 -515.20442 0 Loop time of 1.67224 on 1 procs for 1222 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.203381314 -515.204416358 -515.204416358 Force two-norm initial, final = 0.454834 2.97086e-11 Force max component initial, final = 0.386764 1.81598e-11 Final line search alpha, max atom move = 1 1.81598e-11 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4455 | 1.4455 | 1.4455 | 0.0 | 86.44 Neigh | 0.023809 | 0.023809 | 0.023809 | 0.0 | 1.42 Comm | 0.048284 | 0.048284 | 0.048284 | 0.0 | 2.89 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.02 Modify | 0.0014303 | 0.0014303 | 0.0014303 | 0.0 | 0.09 Other | | 0.1529 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338406 -515.25082 -515.25082 -185.70382 186.1343 -125.68793 -617.55784 -515.25082 0 1338500 -515.25271 -515.25271 15.180424 33.673451 -5.471528 17.339348 -515.25271 0 1338600 -515.25272 -515.25272 2.4258129 7.1794741 -3.6438863 3.7418508 -515.25272 0 1338700 -515.25273 -515.25273 -1.1873497 0.1960047 -0.49037464 -3.2676791 -515.25273 0 1338800 -515.25273 -515.25273 -0.24260002 -1.2519151 1.2605739 -0.73645889 -515.25273 0 1338887 -515.25273 -515.25273 0.032924624 0.00760888 0.034590823 0.056574169 -515.25273 0 Loop time of 0.690724 on 1 procs for 481 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.250815671 -515.252725906 -515.252725906 Force two-norm initial, final = 0.552692 5.30231e-05 Force max component initial, final = 0.488698 4.47712e-05 Final line search alpha, max atom move = 1 4.47712e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55671 | 0.55671 | 0.55671 | 0.0 | 80.60 Neigh | 0.053537 | 0.053537 | 0.053537 | 0.0 | 7.75 Comm | 0.021692 | 0.021692 | 0.021692 | 0.0 | 3.14 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.08 Other | | 0.05811 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338887 -515.31039 -515.31039 -205.12791 289.93331 -110.82722 -794.48981 -515.31039 0 1338900 -515.31259 -515.31259 -19.384048 42.420233 -51.431848 -49.14053 -515.31259 0 1339000 -515.31311 -515.31311 0.037658581 0.5944248 13.690829 -14.172278 -515.31311 0 1339100 -515.31312 -515.31312 5.1160634 13.060101 -19.955548 22.243637 -515.31312 0 1339200 -515.31312 -515.31312 0.3833128 -0.31189451 0.51174733 0.95008557 -515.31312 0 1339300 -515.31312 -515.31312 -0.012511148 -0.014748638 0.0075253091 -0.030310115 -515.31312 0 1339329 -515.31312 -515.31312 -0.0016084354 -0.0042385413 -0.0023896097 0.0018028449 -515.31312 0 Loop time of 0.653702 on 1 procs for 442 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.310391839 -515.313120034 -515.313120034 Force two-norm initial, final = 0.709722 1.60493e-05 Force max component initial, final = 0.628582 3.67526e-06 Final line search alpha, max atom move = 1 3.67526e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53246 | 0.53246 | 0.53246 | 0.0 | 81.45 Neigh | 0.043926 | 0.043926 | 0.043926 | 0.0 | 6.72 Comm | 0.020056 | 0.020056 | 0.020056 | 0.0 | 3.07 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.09 Other | | 0.0565 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339329 -515.37981 -515.37981 -232.19396 257.36865 -78.84116 -875.10939 -515.37981 0 1339400 -515.38307 -515.38307 13.19099 14.810982 6.4508712 18.311117 -515.38307 0 1339500 -515.3831 -515.3831 -0.55674546 -0.46422387 -0.65119984 -0.55481268 -515.3831 0 1339600 -515.3831 -515.3831 -0.89035085 -0.19606791 -1.5297257 -0.94525892 -515.3831 0 1339700 -515.3831 -515.3831 -0.21574798 -1.0055116 0.048834578 0.30943306 -515.3831 0 1339800 -515.3831 -515.3831 0.10424559 0.23306641 -0.17217138 0.25184174 -515.3831 0 1339854 -515.3831 -515.3831 0.028210683 0.075678473 0.05436317 -0.045409595 -515.3831 0 Loop time of 0.73193 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.379812993 -515.383104337 -515.383104337 Force two-norm initial, final = 0.764271 8.44327e-05 Force max component initial, final = 0.692201 5.98373e-05 Final line search alpha, max atom move = 1 5.98373e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61273 | 0.61273 | 0.61273 | 0.0 | 83.71 Neigh | 0.033853 | 0.033853 | 0.033853 | 0.0 | 4.63 Comm | 0.021675 | 0.021675 | 0.021675 | 0.0 | 2.96 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.08 Other | | 0.06293 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339854 -515.45614 -515.45614 -235.75994 301.36639 -100.04416 -908.60205 -515.45614 0 1339900 -515.45962 -515.45962 -95.056962 -46.967489 -109.01274 -129.19065 -515.45962 0 1340000 -515.45978 -515.45978 -2.810469 -2.2900243 -0.30514613 -5.8362367 -515.45978 0 1340100 -515.45978 -515.45978 -3.0581196 -5.6370726 -0.73468413 -2.8026019 -515.45978 0 1340200 -515.45978 -515.45978 0.63125021 0.978598 -0.052671276 0.96782392 -515.45978 0 1340300 -515.45978 -515.45978 0.13971886 0.086907257 0.023398658 0.30885067 -515.45978 0 1340400 -515.45978 -515.45978 0.0041995884 0.03160329 -0.018379809 -0.00062471607 -515.45978 0 1340500 -515.45978 -515.45978 0.0028529301 0.0018874488 0.0041902681 0.0024810733 -515.45978 0 1340600 -515.45978 -515.45978 -0.0004112962 -0.00041231107 -0.00041298122 -0.00040859631 -515.45978 0 1340700 -515.45978 -515.45978 1.6255672e-08 -1.1433067e-08 5.7997214e-08 2.2028696e-09 -515.45978 0 1340800 -515.45978 -515.45978 -1.248593e-09 -4.732011e-09 3.7133466e-09 -2.7271145e-09 -515.45978 0 1340804 -515.45978 -515.45978 -3.0606385e-09 -2.0296336e-08 9.2360126e-09 1.8784082e-09 -515.45978 0 Loop time of 1.33687 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.456137485 -515.459781079 -515.459781079 Force two-norm initial, final = 0.802214 1.80577e-11 Force max component initial, final = 0.718498 1.60427e-11 Final line search alpha, max atom move = 1 1.60427e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1271 | 1.1271 | 1.1271 | 0.0 | 84.31 Neigh | 0.049503 | 0.049503 | 0.049503 | 0.0 | 3.70 Comm | 0.039608 | 0.039608 | 0.039608 | 0.0 | 2.96 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.08 Other | | 0.1193 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340804 -515.53469 -515.53469 -255.96049 321.12747 -160.47966 -928.52928 -515.53469 0 1340900 -515.53819 -515.53819 -0.096783324 0.37448546 3.8097818 -4.4746172 -515.53819 0 1341000 -515.53823 -515.53823 -4.312527 -6.438013 1.6975392 -8.1971072 -515.53823 0 1341100 -515.53824 -515.53824 1.7769637 3.4414012 1.6313811 0.2581088 -515.53824 0 1341200 -515.53824 -515.53824 0.61271435 0.39123202 1.4010346 0.045876404 -515.53824 0 1341300 -515.53824 -515.53824 0.00062577382 0.00012606633 -0.0074212082 0.0091724634 -515.53824 0 1341400 -515.53824 -515.53824 1.9807691e-05 0.0011437651 0.00038901762 -0.0014733596 -515.53824 0 1341500 -515.53824 -515.53824 9.4901411e-08 8.8877999e-07 -6.0919937e-07 5.1236109e-09 -515.53824 0 1341600 -515.53824 -515.53824 1.8691302e-08 2.3819254e-08 4.346752e-09 2.7907899e-08 -515.53824 0 1341634 -515.53824 -515.53824 -8.9537674e-09 -1.396306e-08 4.3542052e-08 -5.6440294e-08 -515.53824 0 Loop time of 1.20331 on 1 procs for 830 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.534687039 -515.538236641 -515.538236641 Force two-norm initial, final = 0.824695 5.94129e-11 Force max component initial, final = 0.734044 4.46236e-11 Final line search alpha, max atom move = 1 4.46236e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99194 | 0.99194 | 0.99194 | 0.0 | 82.43 Neigh | 0.069774 | 0.069774 | 0.069774 | 0.0 | 5.80 Comm | 0.036463 | 0.036463 | 0.036463 | 0.0 | 3.03 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.08 Other | | 0.1039 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25199 ave 25199 max 25199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25199 Ave neighs/atom = 217.233 Neighbor list builds = 105 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341634 -515.60871 -515.60871 -207.07013 260.4129 -149.11815 -732.50513 -515.60871 0 1341700 -515.61115 -515.61115 -28.604132 -1.0076246 -49.605334 -35.199438 -515.61115 0 1341800 -515.61121 -515.61121 -7.4056955 -5.4971638 -6.8935126 -9.82641 -515.61121 0 1341900 -515.61121 -515.61121 -0.013765784 -0.57012532 -0.99978884 1.5286168 -515.61121 0 1342000 -515.61121 -515.61121 -0.15090041 -0.071072841 -0.11846144 -0.26316694 -515.61121 0 1342100 -515.61121 -515.61121 -0.0014861908 -0.0018343468 -0.00028564963 -0.0023385761 -515.61121 0 1342200 -515.61121 -515.61121 8.3909614e-05 0.00013710492 7.3316729e-05 4.130719e-05 -515.61121 0 1342300 -515.61121 -515.61121 5.857254e-08 -1.6894709e-06 6.3614169e-07 1.2290468e-06 -515.61121 0 1342400 -515.61121 -515.61121 -9.1673277e-09 -2.2759759e-08 -5.5423245e-08 5.068102e-08 -515.61121 0 1342484 -515.61121 -515.61121 -6.6829309e-09 -1.130446e-08 -2.1478318e-09 -6.5965013e-09 -515.61121 0 Loop time of 1.19834 on 1 procs for 850 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.608713071 -515.611212332 -515.611212332 Force two-norm initial, final = 0.660888 1.16327e-11 Force max component initial, final = 0.578915 8.93068e-12 Final line search alpha, max atom move = 1 8.93068e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 85.09 Neigh | 0.035552 | 0.035552 | 0.035552 | 0.0 | 2.97 Comm | 0.034994 | 0.034994 | 0.034994 | 0.0 | 2.92 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.09 Other | | 0.1069 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342484 -515.6672 -515.6672 -233.72902 83.6037 -191.17389 -593.61687 -515.6672 0 1342500 -515.66837 -515.66837 37.932876 83.951224 -40.874391 70.721794 -515.66837 0 1342600 -515.66861 -515.66861 4.8677735 1.6904404 12.471351 0.44152871 -515.66861 0 1342700 -515.66861 -515.66861 0.78974118 1.0381807 1.2039533 0.12708948 -515.66861 0 1342800 -515.66861 -515.66861 0.24663584 0.1411094 0.2862303 0.3125678 -515.66861 0 1342900 -515.66861 -515.66861 0.036189591 0.037717057 0.03637626 0.034475455 -515.66861 0 1343000 -515.66861 -515.66861 -0.001986686 -0.010209461 0.0012800469 0.0029693558 -515.66861 0 1343100 -515.66861 -515.66861 -3.7229118e-05 -0.00031928961 -0.00012988677 0.00033748902 -515.66861 0 1343200 -515.66861 -515.66861 -1.8846446e-05 -2.9718479e-05 -1.0668749e-05 -1.6152111e-05 -515.66861 0 1343300 -515.66861 -515.66861 9.698877e-08 1.2064155e-07 2.0187817e-08 1.5013695e-07 -515.66861 0 1343348 -515.66861 -515.66861 7.6387864e-09 8.4183003e-09 1.6603858e-08 -2.1057993e-09 -515.66861 0 Loop time of 1.17551 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.667203966 -515.668609896 -515.668609896 Force two-norm initial, final = 0.522625 1.52687e-11 Force max component initial, final = 0.469048 1.31182e-11 Final line search alpha, max atom move = 1 1.31182e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.008 | 1.008 | 1.008 | 0.0 | 85.75 Neigh | 0.028247 | 0.028247 | 0.028247 | 0.0 | 2.40 Comm | 0.034012 | 0.034012 | 0.034012 | 0.0 | 2.89 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.08 Other | | 0.1041 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343348 -515.6992 -515.6992 -130.31573 72.574329 -163.36482 -300.1567 -515.6992 0 1343400 -515.69951 -515.69951 -28.958146 -52.313677 -33.115989 -1.444771 -515.69951 0 1343500 -515.69952 -515.69952 -1.2208553 -1.6195954 -0.79118909 -1.2517814 -515.69952 0 1343600 -515.69952 -515.69952 -2.1501533 -1.6659313 -2.3873546 -2.3971742 -515.69952 0 1343700 -515.69952 -515.69952 -0.12996634 7.8746177 -7.5627282 -0.70178852 -515.69952 0 1343800 -515.69952 -515.69952 0.061138211 -0.35305305 0.10057562 0.43589207 -515.69952 0 1343900 -515.69952 -515.69952 -0.056783067 0.33306349 -0.30615526 -0.19725743 -515.69952 0 1344000 -515.69952 -515.69952 0.075141499 0.060499927 0.09566246 0.06926211 -515.69952 0 1344056 -515.69952 -515.69952 0.0028299312 -0.0004376547 0.00089129214 0.0080361563 -515.69952 0 Loop time of 0.943418 on 1 procs for 708 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699203989 -515.699518851 -515.699518851 Force two-norm initial, final = 0.286774 1.22765e-05 Force max component initial, final = 0.237124 6.34861e-06 Final line search alpha, max atom move = 1 6.34861e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80984 | 0.80984 | 0.80984 | 0.0 | 85.84 Neigh | 0.021925 | 0.021925 | 0.021925 | 0.0 | 2.32 Comm | 0.027386 | 0.027386 | 0.027386 | 0.0 | 2.90 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.08 Other | | 0.08332 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344056 -515.69765 -515.69765 0.72395219 64.596102 -122.25458 59.830331 -515.69765 0 1344100 -515.69774 -515.69774 -2.3764867 -1.9083908 -3.2089507 -2.0121187 -515.69774 0 1344200 -515.69774 -515.69774 -1.4721489 -1.9749382 -2.0029342 -0.4385742 -515.69774 0 1344300 -515.69774 -515.69774 -0.40595656 0.081847437 -0.14828972 -1.1514274 -515.69774 0 1344400 -515.69774 -515.69774 -0.66339037 0.4341547 -1.2814338 -1.142892 -515.69774 0 1344500 -515.69774 -515.69774 0.11898334 -0.60129443 0.28108835 0.67715609 -515.69774 0 1344600 -515.69774 -515.69774 0.00054850782 0.0039247568 0.0025054783 -0.0047847116 -515.69774 0 1344647 -515.69774 -515.69774 -0.0024223467 -0.0043660857 -0.0046731989 0.0017722443 -515.69774 0 Loop time of 0.805021 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.697646937 -515.69774342 -515.69774342 Force two-norm initial, final = 0.126928 5.2693e-06 Force max component initial, final = 0.0965732 3.69173e-06 Final line search alpha, max atom move = 1 3.69173e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69783 | 0.69783 | 0.69783 | 0.0 | 86.68 Neigh | 0.011217 | 0.011217 | 0.011217 | 0.0 | 1.39 Comm | 0.022851 | 0.022851 | 0.022851 | 0.0 | 2.84 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.09 Other | | 0.07226 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344647 -515.66269 -515.66269 165.14829 67.551886 -41.263491 469.15647 -515.66269 0 1344700 -515.66358 -515.66358 8.4264717 -6.3753256 -5.1979639 36.852705 -515.66358 0 1344800 -515.66359 -515.66359 -1.3882671 4.5855359 -6.6994419 -2.0508953 -515.66359 0 1344900 -515.66359 -515.66359 2.7856827 4.3531592 0.54432694 3.4595619 -515.66359 0 1345000 -515.6636 -515.6636 -0.19052169 0.10100518 -0.40883631 -0.26373396 -515.6636 0 1345100 -515.6636 -515.6636 -0.042674745 -0.046793379 -0.05179751 -0.029433344 -515.6636 0 1345200 -515.6636 -515.6636 -0.0035082404 -0.0057615027 -0.00097367173 -0.0037895468 -515.6636 0 1345300 -515.6636 -515.6636 3.0202237e-05 7.3640886e-05 -2.1384918e-05 3.8350742e-05 -515.6636 0 1345400 -515.6636 -515.6636 -2.1213915e-06 -2.3697719e-06 9.170215e-07 -4.9114241e-06 -515.6636 0 1345500 -515.6636 -515.6636 -1.2877955e-08 -1.2848366e-09 -2.1043039e-08 -1.6305991e-08 -515.6636 0 1345538 -515.6636 -515.6636 -3.7810389e-09 -6.6846286e-09 -2.5153234e-09 -2.1431649e-09 -515.6636 0 Loop time of 1.22505 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.662687902 -515.663595336 -515.663595336 Force two-norm initial, final = 0.401065 6.18061e-12 Force max component initial, final = 0.370605 5.2811e-12 Final line search alpha, max atom move = 1 5.2811e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0506 | 1.0506 | 1.0506 | 0.0 | 85.76 Neigh | 0.027763 | 0.027763 | 0.027763 | 0.0 | 2.27 Comm | 0.035182 | 0.035182 | 0.035182 | 0.0 | 2.87 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.08 Other | | 0.1103 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345538 -515.60044 -515.60044 223.71302 -95.693919 -9.8059125 776.63889 -515.60044 0 1345600 -515.60269 -515.60269 9.8785262 -4.0765925 16.802586 16.909585 -515.60269 0 1345700 -515.60272 -515.60272 -1.140023 -1.3451782 -3.9791637 1.9042729 -515.60272 0 1345800 -515.60272 -515.60272 0.5315636 0.72119356 1.7273372 -0.85383999 -515.60272 0 1345900 -515.60272 -515.60272 0.039277824 0.026880395 -0.051307048 0.14226013 -515.60272 0 1346000 -515.60272 -515.60272 0.011593307 0.097044643 -0.21078357 0.14851885 -515.60272 0 1346100 -515.60272 -515.60272 0.00010657722 0.00015451649 6.3044785e-05 0.00010217038 -515.60272 0 1346200 -515.60272 -515.60272 9.5399803e-09 -6.5496471e-08 -8.2368522e-08 1.7648493e-07 -515.60272 0 1346300 -515.60272 -515.60272 -1.0431909e-08 -1.3600613e-07 -7.4813095e-09 1.1219171e-07 -515.60272 0 1346391 -515.60272 -515.60272 5.9816222e-09 8.010209e-09 2.3170836e-09 7.6175738e-09 -515.60272 0 Loop time of 1.22656 on 1 procs for 853 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.600438692 -515.602721138 -515.602721138 Force two-norm initial, final = 0.657568 9.33823e-12 Force max component initial, final = 0.613566 6.32993e-12 Final line search alpha, max atom move = 1 6.32993e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0394 | 1.0394 | 1.0394 | 0.0 | 84.74 Neigh | 0.039226 | 0.039226 | 0.039226 | 0.0 | 3.20 Comm | 0.036388 | 0.036388 | 0.036388 | 0.0 | 2.97 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.08 Other | | 0.1104 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346391 -515.5202 -515.5202 188.46115 -336.13075 -18.089777 919.60398 -515.5202 0 1346400 -515.52312 -515.52312 -122.4447 -125.66167 -225.08646 -16.585956 -515.52312 0 1346500 -515.52362 -515.52362 1.3982401 9.917782 -10.415761 4.6926996 -515.52362 0 1346600 -515.52363 -515.52363 0.098179658 1.4605928 -1.6597324 0.49367848 -515.52363 0 1346700 -515.52363 -515.52363 0.3152926 0.83047677 0.43867239 -0.32327135 -515.52363 0 1346800 -515.52363 -515.52363 0.15209835 0.17870455 0.099571644 0.17801886 -515.52363 0 1346891 -515.52363 -515.52363 -0.016379499 -0.022243399 -0.017658409 -0.0092366881 -515.52363 0 Loop time of 0.717602 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.520202078 -515.523629235 -515.523629235 Force two-norm initial, final = 0.823337 2.37122e-05 Force max component initial, final = 0.726635 1.7582e-05 Final line search alpha, max atom move = 1 1.7582e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59082 | 0.59082 | 0.59082 | 0.0 | 82.33 Neigh | 0.042676 | 0.042676 | 0.042676 | 0.0 | 5.95 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 3.05 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.09 Other | | 0.06148 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346891 -515.43074 -515.43074 280.09515 -311.20145 39.063432 1112.4235 -515.43074 0 1346900 -515.43454 -515.43454 -311.17368 61.328772 -535.93411 -458.91571 -515.43454 0 1347000 -515.43533 -515.43533 -11.128097 -19.042279 4.2085226 -18.550534 -515.43533 0 1347100 -515.43535 -515.43535 -0.16397588 0.5053706 0.040855667 -1.0381539 -515.43535 0 1347200 -515.43535 -515.43535 -0.038283522 -0.023036311 -0.034456109 -0.057358147 -515.43535 0 1347263 -515.43535 -515.43535 0.000311321 0.0017001054 0.0014640606 -0.002230203 -515.43535 0 Loop time of 0.553113 on 1 procs for 372 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.430743074 -515.43534652 -515.43534652 Force two-norm initial, final = 0.969035 3.90165e-06 Force max component initial, final = 0.879138 1.76229e-06 Final line search alpha, max atom move = 1 1.76229e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44414 | 0.44414 | 0.44414 | 0.0 | 80.30 Neigh | 0.043776 | 0.043776 | 0.043776 | 0.0 | 7.91 Comm | 0.017387 | 0.017387 | 0.017387 | 0.0 | 3.14 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.08 Other | | 0.04726 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347263 -515.3403 -515.3403 298.75761 -378.30285 72.955936 1201.6197 -515.3403 0 1347300 -515.3451 -515.3451 133.897 84.11062 211.34766 106.2327 -515.3451 0 1347400 -515.34529 -515.34529 5.4481335 4.2185609 2.797907 9.3279326 -515.34529 0 1347500 -515.3453 -515.3453 -2.463325 -2.6704617 3.2842984 -8.0038116 -515.3453 0 1347600 -515.3453 -515.3453 -0.033728322 -0.031894853 -0.094556902 0.025266788 -515.3453 0 1347700 -515.3453 -515.3453 -0.00065603869 -0.001199146 0.0023234916 -0.0030924617 -515.3453 0 1347800 -515.3453 -515.3453 -9.8556944e-07 -5.2597805e-06 4.5252472e-06 -2.222175e-06 -515.3453 0 1347805 -515.3453 -515.3453 1.3442286e-06 6.4096885e-06 -1.1082158e-05 8.7051557e-06 -515.3453 0 Loop time of 0.784821 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.340296517 -515.34529888 -515.34529888 Force two-norm initial, final = 1.05191 1.24772e-08 Force max component initial, final = 0.949852 8.76182e-09 Final line search alpha, max atom move = 1 8.76182e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64912 | 0.64912 | 0.64912 | 0.0 | 82.71 Neigh | 0.042401 | 0.042401 | 0.042401 | 0.0 | 5.40 Comm | 0.023825 | 0.023825 | 0.023825 | 0.0 | 3.04 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.08 Other | | 0.06866 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347805 -515.25501 -515.25501 354.15252 -270.72886 111.82083 1221.3656 -515.25501 0 1347900 -515.25986 -515.25986 -32.472786 -48.379272 -9.8254707 -39.213614 -515.25986 0 1348000 -515.25988 -515.25988 -0.44522319 0.38748509 -0.14632633 -1.5768283 -515.25988 0 1348100 -515.25988 -515.25988 0.020062401 -0.055126686 0.015504128 0.09980976 -515.25988 0 1348200 -515.25988 -515.25988 -8.07891e-05 -0.00012888789 0.0020667185 -0.0021801979 -515.25988 0 1348300 -515.25988 -515.25988 2.3195343e-05 0.00049397645 -2.2155677e-05 -0.00040223474 -515.25988 0 1348368 -515.25988 -515.25988 1.6600905e-06 -1.3863577e-05 6.1049715e-06 1.2738877e-05 -515.25988 0 Loop time of 0.792868 on 1 procs for 563 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.255013012 -515.259883292 -515.259883292 Force two-norm initial, final = 1.04533 1.63845e-08 Force max component initial, final = 0.96571 1.09666e-08 Final line search alpha, max atom move = 1 1.09666e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64729 | 0.64729 | 0.64729 | 0.0 | 81.64 Neigh | 0.052593 | 0.052593 | 0.052593 | 0.0 | 6.63 Comm | 0.024715 | 0.024715 | 0.024715 | 0.0 | 3.12 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.08 Other | | 0.0675 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348368 -515.18005 -515.18005 340.12368 -273.86238 142.25104 1151.9824 -515.18005 0 1348400 -515.18385 -515.18385 99.580389 -49.71927 199.21981 149.24063 -515.18385 0 1348500 -515.18419 -515.18419 1.458648 -3.8707308 2.8112698 5.435405 -515.18419 0 1348600 -515.18419 -515.18419 3.4371534 4.8977794 3.0944904 2.3191903 -515.18419 0 1348700 -515.18419 -515.18419 -0.58443645 -1.7902758 -0.35142696 0.38839337 -515.18419 0 1348800 -515.18419 -515.18419 0.12055027 0.33789979 0.16979288 -0.14604185 -515.18419 0 1348900 -515.18419 -515.18419 -0.0013986205 -0.0014947509 -0.00056691532 -0.0021341952 -515.18419 0 1349000 -515.18419 -515.18419 -5.3876695e-07 6.1794219e-07 -4.2871079e-06 2.0528649e-06 -515.18419 0 1349100 -515.18419 -515.18419 5.9689696e-08 -1.0479951e-07 -8.4354313e-08 3.6822291e-07 -515.18419 0 1349200 -515.18419 -515.18419 -6.8203886e-09 -7.0656686e-10 -1.8364318e-08 -1.3902807e-09 -515.18419 0 1349256 -515.18419 -515.18419 8.4883523e-11 2.8960383e-09 -2.4072915e-09 -2.3409618e-10 -515.18419 0 Loop time of 1.25013 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.180046968 -515.184187216 -515.184187216 Force two-norm initial, final = 0.988651 3.35022e-12 Force max component initial, final = 0.911121 2.29153e-12 Final line search alpha, max atom move = 1 2.29153e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0571 | 1.0571 | 1.0571 | 0.0 | 84.56 Neigh | 0.042401 | 0.042401 | 0.042401 | 0.0 | 3.39 Comm | 0.03685 | 0.03685 | 0.03685 | 0.0 | 2.95 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.02 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.09 Other | | 0.1124 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 63 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349256 -515.11681 -515.11681 310.70717 -269.68205 168.80971 1032.9938 -515.11681 0 1349300 -515.1198 -515.1198 57.093612 34.145323 94.580564 42.554949 -515.1198 0 1349400 -515.11999 -515.11999 10.629007 17.244527 17.206703 -2.5642095 -515.11999 0 1349500 -515.11999 -515.11999 -0.03112948 -0.10105819 -0.24855703 0.25622678 -515.11999 0 1349600 -515.11999 -515.11999 0.076584424 0.02511018 -0.029828779 0.23447187 -515.11999 0 1349700 -515.11999 -515.11999 -0.002516098 -0.0027876995 -0.0019954867 -0.0027651078 -515.11999 0 1349800 -515.11999 -515.11999 -4.5906453e-06 -1.0494298e-05 -1.7015321e-06 -1.5761061e-06 -515.11999 0 1349900 -515.11999 -515.11999 -2.2062155e-08 4.5347733e-08 2.492952e-08 -1.3646372e-07 -515.11999 0 1349927 -515.11999 -515.11999 -1.7655312e-08 -8.4156795e-08 5.2967455e-08 -2.1776594e-08 -515.11999 0 Loop time of 0.941369 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.116812565 -515.119990403 -515.119990403 Force two-norm initial, final = 0.891993 8.23628e-11 Force max component initial, final = 0.817249 6.66076e-11 Final line search alpha, max atom move = 1 6.66076e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79681 | 0.79681 | 0.79681 | 0.0 | 84.64 Neigh | 0.030499 | 0.030499 | 0.030499 | 0.0 | 3.24 Comm | 0.027653 | 0.027653 | 0.027653 | 0.0 | 2.94 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.09 Other | | 0.08542 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349927 -515.06747 -515.06747 310.10097 -149.29555 184.05575 895.54271 -515.06747 0 1350000 -515.06969 -515.06969 1.9363093 0.69631271 13.630783 -8.5181678 -515.06969 0 1350100 -515.06971 -515.06971 -0.54526512 -1.7989151 -1.4072958 1.5704156 -515.06971 0 1350200 -515.06971 -515.06971 1.026086 1.102629 0.35680448 1.6188246 -515.06971 0 1350300 -515.06971 -515.06971 0.35581207 0.78930327 -0.095537044 0.37366997 -515.06971 0 1350400 -515.06971 -515.06971 0.10671817 0.13357454 0.0086638378 0.17791613 -515.06971 0 1350500 -515.06971 -515.06971 -0.048395933 -0.10232572 -0.056837025 0.013974951 -515.06971 0 1350600 -515.06971 -515.06971 0.060855272 -0.011075073 0.055771152 0.13786974 -515.06971 0 1350700 -515.06971 -515.06971 -0.00030098035 6.4007023e-05 -0.00077642469 -0.00019052338 -515.06971 0 1350800 -515.06971 -515.06971 -3.0844337e-06 -4.5313298e-06 -2.2937536e-06 -2.4282175e-06 -515.06971 0 1350893 -515.06971 -515.06971 -8.9781853e-09 -6.6653407e-09 -4.6929823e-09 -1.5576233e-08 -515.06971 0 Loop time of 1.33001 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.067472119 -515.069713618 -515.069713618 Force two-norm initial, final = 0.761883 1.98727e-11 Force max component initial, final = 0.708698 1.23262e-11 Final line search alpha, max atom move = 1 1.23262e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1155 | 1.1155 | 1.1155 | 0.0 | 83.87 Neigh | 0.055665 | 0.055665 | 0.055665 | 0.0 | 4.19 Comm | 0.039869 | 0.039869 | 0.039869 | 0.0 | 3.00 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.08 Other | | 0.1177 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 89 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350893 -515.03286 -515.03286 239.30007 -100.68902 120.24539 698.34384 -515.03286 0 1350900 -515.03369 -515.03369 18.839676 14.347622 -44.687812 86.859219 -515.03369 0 1351000 -515.03416 -515.03416 -8.7161393 -7.5362503 -12.49843 -6.1137378 -515.03416 0 1351100 -515.03416 -515.03416 -0.17952577 0.61134273 -0.27429953 -0.87562051 -515.03416 0 1351200 -515.03416 -515.03416 0.073217663 0.15920151 0.068761884 -0.0083104051 -515.03416 0 1351300 -515.03416 -515.03416 -0.0011342176 -0.0055704354 0.0043268872 -0.0021591045 -515.03416 0 1351400 -515.03416 -515.03416 -2.2440773e-07 -3.0795205e-07 -1.2768747e-07 -2.3758365e-07 -515.03416 0 1351500 -515.03416 -515.03416 4.1946016e-08 9.9720159e-08 4.88942e-08 -2.2776312e-08 -515.03416 0 1351596 -515.03416 -515.03416 6.9206956e-10 -6.2154155e-09 9.4946464e-09 -1.2030223e-09 -515.03416 0 Loop time of 0.974624 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.032858165 -515.034164309 -515.034164309 Force two-norm initial, final = 0.586374 9.80793e-12 Force max component initial, final = 0.552787 7.51699e-12 Final line search alpha, max atom move = 1 7.51699e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82888 | 0.82888 | 0.82888 | 0.0 | 85.05 Neigh | 0.02565 | 0.02565 | 0.02565 | 0.0 | 2.63 Comm | 0.029019 | 0.029019 | 0.029019 | 0.0 | 2.98 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.09 Other | | 0.09001 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351596 -515.01249 -515.01249 158.31006 -19.667404 45.885235 448.71234 -515.01249 0 1351600 -515.01267 -515.01267 -313.61838 -497.07506 -595.87695 152.09687 -515.01267 0 1351700 -515.01302 -515.01302 -1.1882688 -1.5889618 -0.97412305 -1.0017215 -515.01302 0 1351800 -515.01302 -515.01302 -1.0549693 -2.4231616 0.82573726 -1.5674835 -515.01302 0 1351900 -515.01302 -515.01302 -0.049968439 0.065912426 -0.1019875 -0.11383025 -515.01302 0 1351924 -515.01302 -515.01302 -0.0010248734 -0.024400602 -0.013132916 0.034458898 -515.01302 0 Loop time of 0.479185 on 1 procs for 328 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.012490538 -515.013022906 -515.013022906 Force two-norm initial, final = 0.369373 3.55896e-05 Force max component initial, final = 0.355262 2.72819e-05 Final line search alpha, max atom move = 1 2.72819e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38558 | 0.38558 | 0.38558 | 0.0 | 80.47 Neigh | 0.036564 | 0.036564 | 0.036564 | 0.0 | 7.63 Comm | 0.015251 | 0.015251 | 0.015251 | 0.0 | 3.18 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.09 Other | | 0.04121 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351924 -515.00548 -515.00548 85.223429 25.66311 21.999688 208.00749 -515.00548 0 1352000 -515.00559 -515.00559 -1.1750779 -20.760788 9.4150683 7.8204863 -515.00559 0 1352100 -515.0056 -515.0056 -1.6734619 -3.5011196 -1.2466632 -0.27260297 -515.0056 0 1352200 -515.0056 -515.0056 -0.45886747 -0.43233003 -0.72039058 -0.22388178 -515.0056 0 1352300 -515.0056 -515.0056 0.013879177 0.014101698 -0.062037296 0.089573129 -515.0056 0 1352400 -515.0056 -515.0056 0.0029300711 -0.0043283454 0.009231333 0.0038872257 -515.0056 0 1352500 -515.0056 -515.0056 2.7144085e-06 -2.2489596e-05 5.3272907e-05 -2.2640086e-05 -515.0056 0 1352506 -515.0056 -515.0056 1.7767956e-05 2.3205134e-05 2.3437931e-06 2.775494e-05 -515.0056 0 Loop time of 0.787965 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.00548434 -515.005597167 -515.005597167 Force two-norm initial, final = 0.171519 3.06684e-08 Force max component initial, final = 0.164709 2.19776e-08 Final line search alpha, max atom move = 1 2.19776e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6697 | 0.6697 | 0.6697 | 0.0 | 84.99 Neigh | 0.021421 | 0.021421 | 0.021421 | 0.0 | 2.72 Comm | 0.023603 | 0.023603 | 0.023603 | 0.0 | 3.00 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.09 Other | | 0.07236 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352506 -515.01092 -515.01092 1.5706047 76.030442 7.653211 -78.971839 -515.01092 0 1352600 -515.01095 -515.01095 0.46463239 0.75513687 -0.78352335 1.4222837 -515.01095 0 1352700 -515.01095 -515.01095 0.31735479 0.0091665722 0.054065446 0.88883236 -515.01095 0 1352800 -515.01095 -515.01095 -0.12216606 -0.018182026 -0.13598665 -0.21232949 -515.01095 0 1352900 -515.01095 -515.01095 -0.19731067 -0.13579776 -0.17186638 -0.28426788 -515.01095 0 1352994 -515.01095 -515.01095 5.2261908e-06 -0.00011816463 -0.00027855937 0.00041240258 -515.01095 0 Loop time of 0.659338 on 1 procs for 488 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.010922125 -515.010953512 -515.010953512 Force two-norm initial, final = 0.0909776 4.73322e-07 Force max component initial, final = 0.0625369 3.26584e-07 Final line search alpha, max atom move = 1 3.26584e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57186 | 0.57186 | 0.57186 | 0.0 | 86.73 Neigh | 0.0052679 | 0.0052679 | 0.0052679 | 0.0 | 0.80 Comm | 0.019152 | 0.019152 | 0.019152 | 0.0 | 2.90 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.09 Other | | 0.0624 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352994 -515.02837 -515.02837 -22.211179 170.69064 23.66321 -260.98739 -515.02837 0 1353000 -515.02857 -515.02857 -80.788299 -88.549751 -60.826509 -92.988637 -515.02857 0 1353100 -515.02862 -515.02862 -0.96697583 1.0142422 -1.1454312 -2.7697385 -515.02862 0 1353200 -515.02862 -515.02862 -1.6025601 -1.2146253 -2.8867959 -0.70625907 -515.02862 0 1353300 -515.02862 -515.02862 -0.07711823 -0.051262109 -0.081642744 -0.098449837 -515.02862 0 1353374 -515.02862 -515.02862 -0.00016310566 0.001934874 -0.0017970365 -0.00062715448 -515.02862 0 Loop time of 0.531149 on 1 procs for 380 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.028373997 -515.028622075 -515.028622075 Force two-norm initial, final = 0.258555 2.15854e-06 Force max component initial, final = 0.206672 1.53207e-06 Final line search alpha, max atom move = 1 1.53207e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44482 | 0.44482 | 0.44482 | 0.0 | 83.75 Neigh | 0.020667 | 0.020667 | 0.020667 | 0.0 | 3.89 Comm | 0.016406 | 0.016406 | 0.016406 | 0.0 | 3.09 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.08 Other | | 0.04872 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353374 -515.0574 -515.0574 -45.155475 279.29044 3.0621046 -417.81897 -515.0574 0 1353400 -515.05805 -515.05805 -28.025608 24.508692 -66.051908 -42.533608 -515.05805 0 1353500 -515.05808 -515.05808 -0.099367744 0.6128082 -3.0678732 2.1569617 -515.05808 0 1353600 -515.05808 -515.05808 -0.35802208 -0.74173081 0.052151189 -0.38448662 -515.05808 0 1353700 -515.05808 -515.05808 -0.0077596181 -0.18616194 0.12673276 0.036150329 -515.05808 0 1353800 -515.05808 -515.05808 -0.0005321771 -0.000806978 -0.00062715092 -0.00016240238 -515.05808 0 1353900 -515.05808 -515.05808 5.3750919e-06 2.1002431e-05 1.2902397e-05 -1.7779552e-05 -515.05808 0 1353945 -515.05808 -515.05808 1.7065438e-07 -4.615686e-07 -1.70773e-06 2.6812617e-06 -515.05808 0 Loop time of 0.775533 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.057404077 -515.058083529 -515.058083529 Force two-norm initial, final = 0.416108 6.01562e-09 Force max component initial, final = 0.330856 2.12334e-09 Final line search alpha, max atom move = 1 2.12334e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65762 | 0.65762 | 0.65762 | 0.0 | 84.80 Neigh | 0.022795 | 0.022795 | 0.022795 | 0.0 | 2.94 Comm | 0.023131 | 0.023131 | 0.023131 | 0.0 | 2.98 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.09 Other | | 0.07114 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25043 ave 25043 max 25043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25043 Ave neighs/atom = 215.888 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353945 -515.09816 -515.09816 -196.09688 208.52967 -137.12177 -659.69855 -515.09816 0 1354000 -515.09963 -515.09963 -16.826426 19.823138 -35.760598 -34.541818 -515.09963 0 1354100 -515.09969 -515.09969 0.81788645 3.6961292 5.8086785 -7.0511484 -515.09969 0 1354200 -515.09969 -515.09969 -0.13279507 -4.4669829 2.5739466 1.4946511 -515.09969 0 1354300 -515.0997 -515.0997 0.14639277 0.14313016 0.15045154 0.14559662 -515.0997 0 1354400 -515.0997 -515.0997 -0.016407081 0.0068446923 -0.043132241 -0.012933695 -515.0997 0 1354500 -515.0997 -515.0997 -0.011947395 -0.0098793457 -0.031920181 0.0059573422 -515.0997 0 1354600 -515.0997 -515.0997 -0.0049082973 -0.0041009359 -0.0057205162 -0.0049034399 -515.0997 0 1354700 -515.0997 -515.0997 -0.0014594174 -0.0013631682 -0.0011566404 -0.0018584437 -515.0997 0 1354800 -515.0997 -515.0997 -1.3199777e-08 -2.7998094e-07 3.6185933e-07 -1.2147772e-07 -515.0997 0 Loop time of 1.19043 on 1 procs for 855 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.098157528 -515.099695336 -515.099695336 Force two-norm initial, final = 0.586014 3.8097e-10 Force max component initial, final = 0.522361 2.86501e-10 Final line search alpha, max atom move = 1 2.86501e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98521 | 0.98521 | 0.98521 | 0.0 | 82.76 Neigh | 0.060375 | 0.060375 | 0.060375 | 0.0 | 5.07 Comm | 0.037005 | 0.037005 | 0.037005 | 0.0 | 3.11 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.09 Other | | 0.1066 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354800 -515.15199 -515.15199 -311.51436 177.4387 -182.26192 -929.71986 -515.15199 0 1354900 -515.15471 -515.15471 4.4420406 6.9649602 3.8902411 2.4709206 -515.15471 0 1355000 -515.15472 -515.15472 5.0687151 1.4823365 8.037838 5.6859709 -515.15472 0 1355100 -515.15472 -515.15472 0.38788812 0.3020428 -0.43959985 1.3012214 -515.15472 0 1355200 -515.15472 -515.15472 -0.18191832 -0.20492268 -0.21446582 -0.12636646 -515.15472 0 1355300 -515.15472 -515.15472 0.00095741196 0.021033849 0.019605968 -0.037767581 -515.15472 0 1355400 -515.15472 -515.15472 0.0037961436 0.0010387692 0.0026437534 0.0077059082 -515.15472 0 1355500 -515.15472 -515.15472 -0.002084386 -0.0028014853 -0.0018174099 -0.0016342629 -515.15472 0 1355600 -515.15472 -515.15472 1.3078822e-06 1.5837569e-06 1.3933268e-06 9.4656294e-07 -515.15472 0 1355681 -515.15472 -515.15472 -8.1693154e-09 -7.1890986e-09 -1.5261576e-08 -2.0572719e-09 -515.15472 0 Loop time of 1.21573 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.151988095 -515.154723369 -515.154723369 Force two-norm initial, final = 0.795667 1.72603e-11 Force max component initial, final = 0.736055 1.20803e-11 Final line search alpha, max atom move = 1 1.20803e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0276 | 1.0276 | 1.0276 | 0.0 | 84.52 Neigh | 0.040561 | 0.040561 | 0.040561 | 0.0 | 3.34 Comm | 0.036456 | 0.036456 | 0.036456 | 0.0 | 3.00 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.09 Other | | 0.1099 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25069 ave 25069 max 25069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25069 Ave neighs/atom = 216.112 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355681 -515.21885 -515.21885 -332.06957 256.30066 -165.57558 -1086.9338 -515.21885 0 1355700 -515.22206 -515.22206 39.871523 53.586404 -13.281956 79.310121 -515.22206 0 1355800 -515.22261 -515.22261 11.793475 7.2636957 25.259418 2.8573113 -515.22261 0 1355900 -515.22262 -515.22262 0.62061626 0.64904203 -0.61297565 1.8257824 -515.22262 0 1356000 -515.22262 -515.22262 2.0989949 1.8392885 2.6295852 1.8281109 -515.22262 0 1356100 -515.22262 -515.22262 0.081324718 -0.049287186 -0.063976392 0.35723773 -515.22262 0 1356200 -515.22262 -515.22262 -0.22167257 -0.0981871 -0.094921123 -0.47190949 -515.22262 0 1356300 -515.22262 -515.22262 -0.031542535 -0.1105308 -0.10234824 0.11825143 -515.22262 0 1356400 -515.22262 -515.22262 -0.041313397 0.043847698 -0.074568478 -0.093219412 -515.22262 0 1356500 -515.22262 -515.22262 -0.0037341036 0.002153038 0.0011500218 -0.01450537 -515.22262 0 1356600 -515.22262 -515.22262 -0.00018809436 -0.00022567091 0.00011076766 -0.00044937982 -515.22262 0 1356617 -515.22262 -515.22262 7.9693753e-05 0.00016344646 9.2503178e-05 -1.6868379e-05 -515.22262 0 Loop time of 1.32939 on 1 procs for 936 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.218845794 -515.222619003 -515.222619003 Force two-norm initial, final = 0.930571 1.62639e-07 Force max component initial, final = 0.860304 1.29312e-07 Final line search alpha, max atom move = 1 1.29312e-07 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1143 | 1.1143 | 1.1143 | 0.0 | 83.82 Neigh | 0.054258 | 0.054258 | 0.054258 | 0.0 | 4.08 Comm | 0.040162 | 0.040162 | 0.040162 | 0.0 | 3.02 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.08 Other | | 0.1193 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356617 -515.29794 -515.29794 -432.16453 125.94312 -154.56595 -1267.8708 -515.29794 0 1356700 -515.30294 -515.30294 8.8452807 -2.9269927 8.0482543 21.414581 -515.30294 0 1356800 -515.30296 -515.30296 0.0072222052 -1.6963814 4.1537957 -2.4357477 -515.30296 0 1356900 -515.30296 -515.30296 -0.48448144 -1.3966508 0.64821204 -0.70500556 -515.30296 0 1357000 -515.30296 -515.30296 -0.0019850818 -0.0025443642 0.00057587787 -0.003986759 -515.30296 0 1357034 -515.30296 -515.30296 -0.003299112 -0.0061496708 0.0013964021 -0.0051440672 -515.30296 0 Loop time of 0.609055 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.297939362 -515.302957687 -515.302957687 Force two-norm initial, final = 1.05724 9.47568e-06 Force max component initial, final = 1.00322 4.86377e-06 Final line search alpha, max atom move = 1 4.86377e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48933 | 0.48933 | 0.48933 | 0.0 | 80.34 Neigh | 0.047991 | 0.047991 | 0.047991 | 0.0 | 7.88 Comm | 0.019123 | 0.019123 | 0.019123 | 0.0 | 3.14 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.08 Other | | 0.052 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357034 -515.38772 -515.38772 -432.8445 188.90829 -128.49193 -1358.9499 -515.38772 0 1357100 -515.39315 -515.39315 10.219026 153.05036 -56.970166 -65.423119 -515.39315 0 1357200 -515.39329 -515.39329 1.1642194 2.6375076 0.39878734 0.45636313 -515.39329 0 1357300 -515.39329 -515.39329 -1.0178787 -1.0782776 -0.62130928 -1.3540493 -515.39329 0 1357400 -515.39329 -515.39329 0.17350344 -1.0344701 0.039243953 1.5157365 -515.39329 0 1357500 -515.39329 -515.39329 0.028781405 0.071762703 0.073639289 -0.059057778 -515.39329 0 1357600 -515.39329 -515.39329 -0.02020923 -0.016320022 -0.017202184 -0.027105484 -515.39329 0 1357700 -515.39329 -515.39329 6.5389125e-05 -0.0014531833 0.00071913196 0.00093021872 -515.39329 0 1357776 -515.39329 -515.39329 -9.1149411e-07 1.8920433e-05 1.8294835e-05 -3.994975e-05 -515.39329 0 Loop time of 1.02373 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.387723513 -515.393293633 -515.393293633 Force two-norm initial, final = 1.13274 4.00584e-08 Force max component initial, final = 1.0749 3.16024e-08 Final line search alpha, max atom move = 1 3.16024e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86069 | 0.86069 | 0.86069 | 0.0 | 84.07 Neigh | 0.039512 | 0.039512 | 0.039512 | 0.0 | 3.86 Comm | 0.030751 | 0.030751 | 0.030751 | 0.0 | 3.00 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.09 Other | | 0.09172 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357776 -515.48301 -515.48301 -388.46184 177.66083 -83.177409 -1259.8689 -515.48301 0 1357800 -515.48776 -515.48776 -278.51102 -384.0065 -218.94782 -232.57873 -515.48776 0 1357900 -515.48811 -515.48811 7.2165128 7.1668082 3.7540066 10.728724 -515.48811 0 1358000 -515.48811 -515.48811 -0.65710152 -4.6172922 4.1285107 -1.4825231 -515.48811 0 1358100 -515.48811 -515.48811 1.7276142 2.30543 -1.5776058 4.4550185 -515.48811 0 1358200 -515.48811 -515.48811 0.17238681 0.4013456 0.1384804 -0.022665575 -515.48811 0 1358300 -515.48811 -515.48811 0.0017282423 -0.005624208 0.0037019307 0.0071070041 -515.48811 0 1358400 -515.48811 -515.48811 -0.00025164895 -0.0040323532 0.00069358283 0.0025838235 -515.48811 0 1358500 -515.48811 -515.48811 -0.00054038111 -0.00055705342 -0.00057533148 -0.00048875844 -515.48811 0 1358577 -515.48811 -515.48811 -6.9290739e-09 -6.6437435e-09 -1.6534624e-08 2.3911461e-09 -515.48811 0 Loop time of 1.0963 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.48300646 -515.488110821 -515.488110821 Force two-norm initial, final = 1.05257 3.68531e-11 Force max component initial, final = 0.996164 1.30699e-11 Final line search alpha, max atom move = 1 1.30699e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92101 | 0.92101 | 0.92101 | 0.0 | 84.01 Neigh | 0.045049 | 0.045049 | 0.045049 | 0.0 | 4.11 Comm | 0.032794 | 0.032794 | 0.032794 | 0.0 | 2.99 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.09 Other | | 0.09627 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358577 -515.57596 -515.57596 -306.30049 244.5133 -71.342714 -1092.072 -515.57596 0 1358600 -515.57956 -515.57956 -18.823243 -8.8749478 -8.655725 -38.939055 -515.57956 0 1358700 -515.57996 -515.57996 -0.45664988 2.1911917 -8.236752 4.6756106 -515.57996 0 1358800 -515.57996 -515.57996 -0.10104773 -0.0057641919 -0.2449208 -0.052458192 -515.57996 0 1358900 -515.57996 -515.57996 -0.016774664 -0.018716252 -0.0077361798 -0.02387156 -515.57996 0 1359000 -515.57996 -515.57996 6.7340307e-08 2.3689131e-05 6.264006e-06 -2.9751116e-05 -515.57996 0 1359100 -515.57996 -515.57996 5.7607412e-08 -3.7269631e-07 3.9506623e-07 1.5045232e-07 -515.57996 0 1359173 -515.57996 -515.57996 -4.6357881e-09 -5.3987317e-09 -9.3724914e-10 -7.5713834e-09 -515.57996 0 Loop time of 0.855587 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.575959378 -515.579962897 -515.579962897 Force two-norm initial, final = 0.927126 1.47921e-11 Force max component initial, final = 0.863209 5.98542e-12 Final line search alpha, max atom move = 1 5.98542e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.712 | 0.712 | 0.712 | 0.0 | 83.22 Neigh | 0.040042 | 0.040042 | 0.040042 | 0.0 | 4.68 Comm | 0.026166 | 0.026166 | 0.026166 | 0.0 | 3.06 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.08 Other | | 0.07655 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25146 ave 25146 max 25146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25146 Ave neighs/atom = 216.776 Neighbor list builds = 63 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359173 -515.65573 -515.65573 -318.30388 112.38439 -122.28268 -945.01334 -515.65573 0 1359200 -515.65835 -515.65835 76.323367 148.19801 5.9171169 74.854978 -515.65835 0 1359300 -515.65857 -515.65857 4.4811836 16.890955 -4.738235 1.2908307 -515.65857 0 1359400 -515.65857 -515.65857 1.4209218 -1.4347152 5.274429 0.42305176 -515.65857 0 1359500 -515.65857 -515.65857 0.40144706 -0.93904636 1.1939849 0.9494026 -515.65857 0 1359600 -515.65857 -515.65857 0.025258804 -0.24415851 -0.095675282 0.4156102 -515.65857 0 1359700 -515.65857 -515.65857 -1.1227319e-06 0.0034921574 -0.0019495565 -0.001545969 -515.65857 0 1359800 -515.65857 -515.65857 -9.2093205e-07 -1.1065184e-05 5.6971209e-06 2.6052666e-06 -515.65857 0 1359900 -515.65857 -515.65857 3.0320418e-08 -1.6555358e-07 7.1280208e-08 1.8523463e-07 -515.65857 0 1360000 -515.65857 -515.65857 -1.1538949e-09 -9.0883172e-09 -5.0077046e-10 6.127403e-09 -515.65857 0 1360049 -515.65857 -515.65857 -2.5904364e-09 -7.0946595e-09 4.0452655e-10 -1.0811762e-09 -515.65857 0 Loop time of 1.23519 on 1 procs for 876 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.655729956 -515.658573256 -515.658573256 Force two-norm initial, final = 0.790859 6.00016e-12 Force max component initial, final = 0.746779 5.6043e-12 Final line search alpha, max atom move = 1 5.6043e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0243 | 1.0243 | 1.0243 | 0.0 | 82.93 Neigh | 0.062233 | 0.062233 | 0.062233 | 0.0 | 5.04 Comm | 0.037892 | 0.037892 | 0.037892 | 0.0 | 3.07 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.08 Other | | 0.1095 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 98 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360049 -515.71123 -515.71123 -231.78055 35.739091 -78.347742 -652.733 -515.71123 0 1360100 -515.71241 -515.71241 -16.604822 15.269681 2.2751906 -67.359339 -515.71241 0 1360200 -515.71247 -515.71247 5.3404616 -0.14268663 2.7009295 13.463142 -515.71247 0 1360300 -515.71247 -515.71247 -0.39017559 0.42794948 -3.8003258 2.2018495 -515.71247 0 1360400 -515.71247 -515.71247 0.86966463 1.2606656 0.57731962 0.77100864 -515.71247 0 1360500 -515.71247 -515.71247 0.006715568 0.002353864 -0.088136341 0.10592918 -515.71247 0 1360600 -515.71247 -515.71247 3.9878734e-05 7.0319634e-05 -7.5299729e-06 5.6846541e-05 -515.71247 0 1360700 -515.71247 -515.71247 -1.4224395e-05 -1.6510319e-05 -2.325303e-05 -2.9098372e-06 -515.71247 0 1360800 -515.71247 -515.71247 2.6500865e-08 -9.4582528e-09 2.7167787e-08 6.179306e-08 -515.71247 0 1360895 -515.71247 -515.71247 2.2105843e-09 3.178779e-09 8.6985549e-09 -5.2455809e-09 -515.71247 0 Loop time of 1.1793 on 1 procs for 846 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.711231021 -515.712472032 -515.712472032 Force two-norm initial, final = 0.541004 8.88796e-12 Force max component initial, final = 0.515684 6.87134e-12 Final line search alpha, max atom move = 1 6.87134e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97266 | 0.97266 | 0.97266 | 0.0 | 82.48 Neigh | 0.065573 | 0.065573 | 0.065573 | 0.0 | 5.56 Comm | 0.036405 | 0.036405 | 0.036405 | 0.0 | 3.09 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.08 Other | | 0.1035 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360895 -515.73425 -515.73425 -63.373748 37.200281 1.0680314 -228.38956 -515.73425 0 1360900 -515.73436 -515.73436 56.621224 74.963289 78.925282 15.975101 -515.73436 0 1361000 -515.73443 -515.73443 -2.3063795 6.302954 -2.0429879 -11.179104 -515.73443 0 1361100 -515.73444 -515.73444 3.0750951 5.8848983 1.5808935 1.7594933 -515.73444 0 1361200 -515.73444 -515.73444 0.70816641 -0.21855426 1.1444761 1.1985774 -515.73444 0 1361300 -515.73444 -515.73444 -1.0061297 -1.2090482 0.29294353 -2.1022844 -515.73444 0 1361400 -515.73444 -515.73444 -0.42059457 -0.65059109 -0.18532043 -0.4258722 -515.73444 0 1361500 -515.73444 -515.73444 -0.41546845 -0.72673843 -0.1474718 -0.37219514 -515.73444 0 1361600 -515.73444 -515.73444 0.0037382758 0.0059783396 0.0077217887 -0.0024853009 -515.73444 0 1361700 -515.73444 -515.73444 0.04690431 0.060032046 0.027889265 0.052791619 -515.73444 0 1361800 -515.73444 -515.73444 -4.7798889e-05 -2.7594904e-05 -4.1036496e-05 -7.4765266e-05 -515.73444 0 1361900 -515.73444 -515.73444 2.486197e-07 -8.2466244e-06 4.1302809e-06 4.8622026e-06 -515.73444 0 1361960 -515.73444 -515.73444 -1.379873e-07 -1.4319618e-07 -1.3520074e-07 -1.3556499e-07 -515.73444 0 Loop time of 1.44702 on 1 procs for 1065 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.734247095 -515.734438398 -515.734438398 Force two-norm initial, final = 0.190791 2.60955e-10 Force max component initial, final = 0.180408 1.13104e-10 Final line search alpha, max atom move = 1 1.13104e-10 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2302 | 1.2302 | 1.2302 | 0.0 | 85.02 Neigh | 0.041327 | 0.041327 | 0.041327 | 0.0 | 2.86 Comm | 0.043231 | 0.043231 | 0.043231 | 0.0 | 2.99 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.08 Other | | 0.1308 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361960 -515.72314 -515.72314 123.89334 33.440956 87.818145 250.42093 -515.72314 0 1362000 -515.7234 -515.7234 -3.2154877 -2.1641018 -6.6979766 -0.7843847 -515.7234 0 1362100 -515.72341 -515.72341 -6.3637974 -8.0830673 -5.1279704 -5.8803546 -515.72341 0 1362200 -515.72341 -515.72341 0.080736635 0.21462693 0.1515244 -0.12394142 -515.72341 0 1362300 -515.72341 -515.72341 0.0050871216 0.0056327754 0.006748974 0.0028796154 -515.72341 0 1362331 -515.72341 -515.72341 -0.00039770367 -0.0004154413 -0.00035153081 -0.00042613889 -515.72341 0 Loop time of 0.497826 on 1 procs for 371 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.723144035 -515.723411424 -515.723411424 Force two-norm initial, final = 0.223615 6.29944e-07 Force max component initial, final = 0.197802 3.366e-07 Final line search alpha, max atom move = 1 3.366e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41681 | 0.41681 | 0.41681 | 0.0 | 83.73 Neigh | 0.022665 | 0.022665 | 0.022665 | 0.0 | 4.55 Comm | 0.014777 | 0.014777 | 0.014777 | 0.0 | 2.97 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.08 Other | | 0.04307 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362331 -515.68111 -515.68111 178.60243 -118.5097 127.39065 526.92635 -515.68111 0 1362400 -515.68223 -515.68223 -3.1783763 -4.7154827 -3.5876101 -1.2320362 -515.68223 0 1362500 -515.68223 -515.68223 -0.46143894 0.81966439 1.141012 -3.3449932 -515.68223 0 1362600 -515.68223 -515.68223 -0.43407972 -0.65773104 -0.41028378 -0.23422434 -515.68223 0 1362700 -515.68223 -515.68223 -0.091422302 -0.63560378 0.64972726 -0.28839039 -515.68223 0 1362800 -515.68223 -515.68223 0.0050973737 0.020951837 -0.0054458933 -0.00021382282 -515.68223 0 1362900 -515.68223 -515.68223 -0.00019428988 0.0014409117 7.9217342e-05 -0.0021029987 -515.68223 0 1363000 -515.68223 -515.68223 -4.5560217e-06 -4.845443e-06 7.9995354e-06 -1.6822158e-05 -515.68223 0 1363100 -515.68223 -515.68223 -4.0600859e-07 -4.2386348e-07 -3.0285411e-07 -4.9130819e-07 -515.68223 0 1363200 -515.68223 -515.68223 -4.4974099e-09 -1.8095276e-09 -8.6744411e-09 -3.0082609e-09 -515.68223 0 1363246 -515.68223 -515.68223 -2.2794892e-09 -4.1248222e-09 -1.8132604e-09 -9.0038522e-10 -515.68223 0 Loop time of 1.22171 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.681114369 -515.682232758 -515.682232758 Force two-norm initial, final = 0.465759 4.54099e-12 Force max component initial, final = 0.416241 3.25912e-12 Final line search alpha, max atom move = 1 3.25912e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.048 | 1.048 | 1.048 | 0.0 | 85.78 Neigh | 0.025914 | 0.025914 | 0.025914 | 0.0 | 2.12 Comm | 0.036162 | 0.036162 | 0.036162 | 0.0 | 2.96 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.09 Other | | 0.1104 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363246 -515.6163 -515.6163 149.00636 -355.03642 104.43143 697.62407 -515.6163 0 1363300 -515.61839 -515.61839 -30.854198 -53.199829 -20.306947 -19.055817 -515.61839 0 1363400 -515.61842 -515.61842 0.11919193 0.46259238 0.40390814 -0.50892473 -515.61842 0 1363500 -515.61842 -515.61842 -0.048910015 -0.44270756 0.025082938 0.27089458 -515.61842 0 1363600 -515.61842 -515.61842 -0.066614665 -0.0048896339 -0.11054677 -0.084407588 -515.61842 0 1363700 -515.61842 -515.61842 0.0012119891 0.0013838531 0.00095341635 0.0012986978 -515.61842 0 1363800 -515.61842 -515.61842 -3.1093492e-07 -1.4435578e-05 -4.7302775e-06 1.823305e-05 -515.61842 0 1363900 -515.61842 -515.61842 5.1647921e-08 4.7024236e-08 6.8595262e-08 3.9324264e-08 -515.61842 0 1363975 -515.61842 -515.61842 2.1138364e-09 4.8554248e-09 3.7553026e-09 -2.2692181e-09 -515.61842 0 Loop time of 1.03393 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.616300527 -515.618418134 -515.618418134 Force two-norm initial, final = 0.661712 6.84449e-12 Force max component initial, final = 0.551151 3.8372e-12 Final line search alpha, max atom move = 1 3.8372e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87459 | 0.87459 | 0.87459 | 0.0 | 84.59 Neigh | 0.033489 | 0.033489 | 0.033489 | 0.0 | 3.24 Comm | 0.03092 | 0.03092 | 0.03092 | 0.0 | 2.99 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.08 Other | | 0.09388 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363975 -515.53834 -515.53834 160.2002 -499.51927 99.695336 880.42454 -515.53834 0 1364000 -515.54116 -515.54116 -10.610721 -18.944737 13.504116 -26.391543 -515.54116 0 1364100 -515.54138 -515.54138 -0.87152334 -0.839795 -1.1757239 -0.59905114 -515.54138 0 1364200 -515.54138 -515.54138 0.78289896 -0.56845231 1.5944062 1.322743 -515.54138 0 1364300 -515.54138 -515.54138 0.17367696 -0.0057184902 0.34125454 0.18549482 -515.54138 0 1364400 -515.54138 -515.54138 0.85999113 0.66361252 0.7918253 1.1245356 -515.54138 0 1364500 -515.54138 -515.54138 -0.12377127 0.054792374 -0.11818846 -0.30791772 -515.54138 0 1364600 -515.54138 -515.54138 -0.062450333 -0.082186082 -0.09111742 -0.014047497 -515.54138 0 1364700 -515.54138 -515.54138 0.036630257 0.37757354 -0.16957423 -0.098108542 -515.54138 0 1364800 -515.54138 -515.54138 -0.0017200813 0.00021022798 -0.0034280327 -0.0019424392 -515.54138 0 1364900 -515.54138 -515.54138 -1.9513501e-05 -1.0279548e-05 -1.6996942e-05 -3.1264011e-05 -515.54138 0 1365000 -515.54138 -515.54138 1.0408995e-07 8.3140865e-08 6.4290257e-08 1.6483874e-07 -515.54138 0 1365095 -515.54138 -515.54138 5.2383004e-09 5.0265911e-09 4.1198719e-09 6.5684382e-09 -515.54138 0 Loop time of 1.5689 on 1 procs for 1120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.538344798 -515.541380457 -515.541380457 Force two-norm initial, final = 0.845252 8.05834e-12 Force max component initial, final = 0.695657 5.18917e-12 Final line search alpha, max atom move = 1 5.18917e-12 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3308 | 1.3308 | 1.3308 | 0.0 | 84.82 Neigh | 0.046716 | 0.046716 | 0.046716 | 0.0 | 2.98 Comm | 0.046512 | 0.046512 | 0.046512 | 0.0 | 2.96 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.08 Other | | 0.1433 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365095 -515.60406 -515.60406 -150.95913 18.494469 202.35902 -673.73089 -515.60406 0 1365100 -515.60519 -515.60519 -116.43361 35.807222 -53.436334 -331.67172 -515.60519 0 1365200 -515.60567 -515.60567 1.8462568 0.78784916 3.2341743 1.516747 -515.60567 0 1365300 -515.60567 -515.60567 0.37702366 -0.29126131 0.64653279 0.7757995 -515.60567 0 1365400 -515.60567 -515.60567 -0.17284291 -0.26811965 -0.092271716 -0.15813737 -515.60567 0 1365500 -515.60567 -515.60567 -0.0036254947 0.03178802 -0.04052231 -0.002142195 -515.60567 0 1365554 -515.60567 -515.60567 -0.0039266487 -0.0020730827 -0.003263838 -0.0064430254 -515.60567 0 Loop time of 0.65345 on 1 procs for 459 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.604055264 -515.605674443 -515.605674443 Force two-norm initial, final = 0.584381 5.94541e-06 Force max component initial, final = 0.532418 5.09216e-06 Final line search alpha, max atom move = 1 5.09216e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54418 | 0.54418 | 0.54418 | 0.0 | 83.28 Neigh | 0.030431 | 0.030431 | 0.030431 | 0.0 | 4.66 Comm | 0.019963 | 0.019963 | 0.019963 | 0.0 | 3.05 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.08 Other | | 0.05821 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 45 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365554 -515.52404 -515.52404 202.66151 -452.74461 152.62109 908.10806 -515.52404 0 1365600 -515.52699 -515.52699 7.5002975 11.356947 2.3780465 8.7658992 -515.52699 0 1365700 -515.52709 -515.52709 0.81945545 4.094758 0.72134687 -2.3577385 -515.52709 0 1365800 -515.52709 -515.52709 0.63672716 0.43603497 0.70124746 0.77289906 -515.52709 0 1365900 -515.52709 -515.52709 0.56303671 0.97863381 0.54113314 0.16934318 -515.52709 0 1365971 -515.52709 -515.52709 0.0061153932 -0.045976141 0.040302625 0.024019695 -515.52709 0 Loop time of 0.60241 on 1 procs for 417 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.524038744 -515.527087748 -515.527087748 Force two-norm initial, final = 0.851795 5.26793e-05 Force max component initial, final = 0.71754 3.6342e-05 Final line search alpha, max atom move = 1 3.6342e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49167 | 0.49167 | 0.49167 | 0.0 | 81.62 Neigh | 0.039075 | 0.039075 | 0.039075 | 0.0 | 6.49 Comm | 0.018601 | 0.018601 | 0.018601 | 0.0 | 3.09 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.09 Other | | 0.05243 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365971 -515.44558 -515.44558 275.19406 -320.8633 174.54268 971.90281 -515.44558 0 1366000 -515.44857 -515.44857 11.830792 -3.1992967 -10.268954 48.960626 -515.44857 0 1366100 -515.4488 -515.4488 -1.9984118 0.1998277 7.2536053 -13.448668 -515.4488 0 1366200 -515.4488 -515.4488 -0.36062298 0.005728486 -0.31306226 -0.77453515 -515.4488 0 1366300 -515.4488 -515.4488 -0.083297389 -0.20208648 -0.040675764 -0.007129919 -515.4488 0 1366400 -515.4488 -515.4488 0.0057347626 -6.4796856e-05 -0.0015668902 0.018835975 -515.4488 0 1366500 -515.4488 -515.4488 -0.00025418319 0.0001594549 -0.00016128805 -0.00076071643 -515.4488 0 1366600 -515.4488 -515.4488 2.3284471e-06 4.305046e-06 2.5516487e-06 1.2864656e-07 -515.4488 0 1366700 -515.4488 -515.4488 2.3373005e-09 2.5982893e-09 7.6243923e-09 -3.2107802e-09 -515.4488 0 1366751 -515.4488 -515.4488 -2.8842208e-09 2.2014723e-09 -5.1068112e-09 -5.7473235e-09 -515.4488 0 Loop time of 1.07435 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.445583916 -515.448802971 -515.448802971 Force two-norm initial, final = 0.862687 7.87967e-12 Force max component initial, final = 0.768078 4.5416e-12 Final line search alpha, max atom move = 1 4.5416e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90305 | 0.90305 | 0.90305 | 0.0 | 84.06 Neigh | 0.041842 | 0.041842 | 0.041842 | 0.0 | 3.89 Comm | 0.032271 | 0.032271 | 0.032271 | 0.0 | 3.00 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.09 Other | | 0.09602 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366751 -515.37364 -515.37364 253.47521 -373.19566 201.72143 931.89985 -515.37364 0 1366800 -515.37637 -515.37637 28.344757 103.33941 27.560073 -45.865214 -515.37637 0 1366900 -515.37644 -515.37644 -0.052930647 -0.06392201 -0.27569378 0.18082385 -515.37644 0 1367000 -515.37645 -515.37645 0.10577008 0.19872197 0.22993231 -0.11134404 -515.37645 0 1367100 -515.37645 -515.37645 0.058229627 0.059409565 0.064415569 0.050863746 -515.37645 0 1367200 -515.37645 -515.37645 0.00076176201 0.0084183886 -0.0094483665 0.0033152639 -515.37645 0 1367300 -515.37645 -515.37645 1.5174066e-05 -1.8816613e-05 7.8331021e-05 -1.3992211e-05 -515.37645 0 1367400 -515.37645 -515.37645 7.0462834e-08 -4.9928498e-07 2.5619781e-07 4.5447567e-07 -515.37645 0 1367500 -515.37645 -515.37645 2.2682458e-07 1.4148765e-07 3.1976823e-07 2.1921786e-07 -515.37645 0 1367595 -515.37645 -515.37645 1.3432937e-08 1.382617e-08 1.1800137e-08 1.4672503e-08 -515.37645 0 Loop time of 1.16838 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.373644751 -515.376445192 -515.376445192 Force two-norm initial, final = 0.845573 2.76727e-11 Force max component initial, final = 0.736624 1.15969e-11 Final line search alpha, max atom move = 1 1.15969e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98352 | 0.98352 | 0.98352 | 0.0 | 84.18 Neigh | 0.043603 | 0.043603 | 0.043603 | 0.0 | 3.73 Comm | 0.034956 | 0.034956 | 0.034956 | 0.0 | 2.99 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.09 Other | | 0.1051 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367595 -515.31062 -515.31062 231.86206 -313.86408 169.18277 840.26751 -515.31062 0 1367600 -515.31209 -515.31209 -368.81797 -419.98537 -173.46835 -513.0002 -515.31209 0 1367700 -515.31276 -515.31276 -4.7200868 -5.0315667 -6.5095317 -2.619162 -515.31276 0 1367800 -515.31276 -515.31276 -0.12786662 0.005097599 -0.92185442 0.53315696 -515.31276 0 1367900 -515.31276 -515.31276 -0.076460012 0.17768306 0.078620256 -0.48568335 -515.31276 0 1368000 -515.31276 -515.31276 -0.066649347 -0.028270557 -0.11865686 -0.053020622 -515.31276 0 1368100 -515.31276 -515.31276 0.00098785684 0.00046079506 0.0011897354 0.0013130401 -515.31276 0 1368200 -515.31276 -515.31276 1.9423862e-06 -5.1130235e-07 1.4810279e-06 4.8574332e-06 -515.31276 0 1368300 -515.31276 -515.31276 -1.3685568e-08 1.639455e-07 -7.9470032e-08 -1.2553217e-07 -515.31276 0 1368331 -515.31276 -515.31276 -1.3224635e-07 2.1981856e-08 -1.5688854e-07 -2.6183238e-07 -515.31276 0 Loop time of 0.992858 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.310617559 -515.312763029 -515.312763029 Force two-norm initial, final = 0.751647 2.43193e-10 Force max component initial, final = 0.664329 2.06993e-10 Final line search alpha, max atom move = 1 2.06993e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83384 | 0.83384 | 0.83384 | 0.0 | 83.98 Neigh | 0.040454 | 0.040454 | 0.040454 | 0.0 | 4.07 Comm | 0.029809 | 0.029809 | 0.029809 | 0.0 | 3.00 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.09 Other | | 0.08769 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368331 -515.25979 -515.25979 218.59496 -190.37544 130.43083 715.7295 -515.25979 0 1368400 -515.26121 -515.26121 1.9615388 20.284184 2.2528617 -16.652429 -515.26121 0 1368500 -515.26123 -515.26123 0.16956781 0.91931303 -0.42333116 0.01272157 -515.26123 0 1368600 -515.26123 -515.26123 -0.027814154 0.49700736 -0.59520318 0.014753363 -515.26123 0 1368700 -515.26123 -515.26123 0.54900779 2.1566955 0.93361503 -1.4432872 -515.26123 0 1368800 -515.26123 -515.26123 -0.083671613 -0.04832508 -0.10350222 -0.099187544 -515.26123 0 1368900 -515.26123 -515.26123 -0.00013270754 0.00019524761 0.00019818247 -0.00079155269 -515.26123 0 1368916 -515.26123 -515.26123 0.0001023675 -5.3095833e-05 -5.7848887e-05 0.00041804723 -515.26123 0 Loop time of 0.829494 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.259792137 -515.261230352 -515.261230352 Force two-norm initial, final = 0.617803 3.38185e-07 Force max component initial, final = 0.565978 3.30564e-07 Final line search alpha, max atom move = 1 3.30564e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69478 | 0.69478 | 0.69478 | 0.0 | 83.76 Neigh | 0.034068 | 0.034068 | 0.034068 | 0.0 | 4.11 Comm | 0.024991 | 0.024991 | 0.024991 | 0.0 | 3.01 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.08 Other | | 0.07479 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368916 -515.22326 -515.22326 212.1193 -59.152968 123.29754 572.21334 -515.22326 0 1369000 -515.22407 -515.22407 3.3338731 12.815181 -4.1643823 1.3508205 -515.22407 0 1369100 -515.22408 -515.22408 -1.8604886 -1.3145774 -1.1679222 -3.0989661 -515.22408 0 1369200 -515.22408 -515.22408 0.014040791 -0.013701195 -0.042533988 0.098357556 -515.22408 0 1369276 -515.22408 -515.22408 0.0010041493 0.012270445 -0.01319775 0.0039397528 -515.22408 0 Loop time of 0.516195 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.223261933 -515.224076704 -515.224076704 Force two-norm initial, final = 0.480646 5.02245e-05 Force max component initial, final = 0.452572 1.06755e-05 Final line search alpha, max atom move = 1 1.06755e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42639 | 0.42639 | 0.42639 | 0.0 | 82.60 Neigh | 0.028215 | 0.028215 | 0.028215 | 0.0 | 5.47 Comm | 0.015777 | 0.015777 | 0.015777 | 0.0 | 3.06 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.09 Other | | 0.04528 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369276 -515.20215 -515.20215 194.06861 55.015455 112.19993 414.99045 -515.20215 0 1369300 -515.20244 -515.20244 -35.856928 -93.090988 23.079813 -37.559611 -515.20244 0 1369400 -515.20249 -515.20249 1.5240574 1.9783983 0.80550095 1.7882731 -515.20249 0 1369500 -515.20249 -515.20249 -0.20895764 -0.16018252 -0.050857158 -0.41583325 -515.20249 0 1369600 -515.20249 -515.20249 -0.0053352602 -0.020665398 -0.0076996371 0.012359254 -515.20249 0 1369700 -515.20249 -515.20249 -0.00015560367 -0.0003691894 -0.00021948458 0.00012186297 -515.20249 0 1369800 -515.20249 -515.20249 -3.4950828e-07 -3.5188527e-07 -3.0434638e-07 -3.922932e-07 -515.20249 0 1369900 -515.20249 -515.20249 4.1145013e-08 4.0812511e-08 7.921837e-08 3.4041569e-09 -515.20249 0 1369954 -515.20249 -515.20249 9.0940131e-09 1.5503937e-08 -4.9762757e-09 1.6754378e-08 -515.20249 0 Loop time of 0.951253 on 1 procs for 678 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.202145683 -515.202490633 -515.202490633 Force two-norm initial, final = 0.35005 1.91732e-11 Force max component initial, final = 0.328277 1.32537e-11 Final line search alpha, max atom move = 1 1.32537e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81051 | 0.81051 | 0.81051 | 0.0 | 85.20 Neigh | 0.025245 | 0.025245 | 0.025245 | 0.0 | 2.65 Comm | 0.028178 | 0.028178 | 0.028178 | 0.0 | 2.96 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.09 Other | | 0.08632 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369954 -515.19597 -515.19597 149.59296 131.34574 68.685512 248.74764 -515.19597 0 1370000 -515.19605 -515.19605 -5.5459758 -9.2140168 6.1386018 -13.562512 -515.19605 0 1370100 -515.19605 -515.19605 0.46821297 -0.64838291 0.2581056 1.7949162 -515.19605 0 1370200 -515.19605 -515.19605 0.94398388 -0.23261432 1.5761439 1.4884221 -515.19605 0 1370300 -515.19605 -515.19605 -0.22452705 -0.49308782 -0.27467081 0.094177474 -515.19605 0 1370400 -515.19605 -515.19605 -0.029068738 -0.0038137189 -0.034077982 -0.049314512 -515.19605 0 1370500 -515.19605 -515.19605 0.00047272707 -0.0021162338 0.0011600256 0.0023743894 -515.19605 0 1370600 -515.19605 -515.19605 6.0111605e-06 1.640107e-05 1.3972238e-05 -1.2339827e-05 -515.19605 0 1370700 -515.19605 -515.19605 -3.2757463e-07 -1.087859e-06 6.4444272e-07 -5.3930756e-07 -515.19605 0 1370800 -515.19605 -515.19605 -2.8173878e-08 -1.0896796e-08 -3.7352319e-08 -3.6272519e-08 -515.19605 0 1370869 -515.19605 -515.19605 -1.656377e-08 -2.6201597e-08 -1.1976878e-08 -1.1512836e-08 -515.19605 0 Loop time of 1.24889 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.195974584 -515.196053443 -515.196053443 Force two-norm initial, final = 0.230367 2.59312e-11 Force max component initial, final = 0.196799 2.0731e-11 Final line search alpha, max atom move = 1 2.0731e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0751 | 1.0751 | 1.0751 | 0.0 | 86.09 Neigh | 0.023283 | 0.023283 | 0.023283 | 0.0 | 1.86 Comm | 0.036041 | 0.036041 | 0.036041 | 0.0 | 2.89 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.08 Other | | 0.1132 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370869 -515.20439 -515.20439 68.87089 160.00111 -11.661764 58.273325 -515.20439 0 1370900 -515.20446 -515.20446 -1.0826731 -1.2604108 -2.3227753 0.33516683 -515.20446 0 1371000 -515.20446 -515.20446 -0.27144214 1.967613 -1.5496497 -1.2322897 -515.20446 0 1371100 -515.20446 -515.20446 -0.010953872 0.0060337894 0.011212788 -0.050108193 -515.20446 0 1371200 -515.20446 -515.20446 -0.044788593 -0.026953484 -0.096067653 -0.011344642 -515.20446 0 1371300 -515.20446 -515.20446 2.6497532e-08 5.4032472e-06 -4.9942898e-06 -3.2946484e-07 -515.20446 0 1371400 -515.20446 -515.20446 1.3579038e-08 2.2664588e-09 -9.0135171e-09 4.7484171e-08 -515.20446 0 1371500 -515.20446 -515.20446 1.0659849e-08 5.1280351e-09 1.2188494e-08 1.4663017e-08 -515.20446 0 1371536 -515.20446 -515.20446 6.6492833e-09 1.0606329e-08 -4.8345848e-09 1.4176106e-08 -515.20446 0 Loop time of 0.905097 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.204386196 -515.204456724 -515.204456724 Force two-norm initial, final = 0.142325 1.80985e-11 Force max component initial, final = 0.126599 1.12169e-11 Final line search alpha, max atom move = 1 1.12169e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79215 | 0.79215 | 0.79215 | 0.0 | 87.52 Neigh | 0.0022922 | 0.0022922 | 0.0022922 | 0.0 | 0.25 Comm | 0.025635 | 0.025635 | 0.025635 | 0.0 | 2.83 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.09 Other | | 0.08405 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371536 -515.22666 -515.22666 17.474225 224.52356 -54.947499 -117.15339 -515.22666 0 1371600 -515.22697 -515.22697 6.9744493 4.2208266 10.164214 6.5383075 -515.22697 0 1371700 -515.22697 -515.22697 -0.17956434 -0.2892838 0.20681013 -0.45621935 -515.22697 0 1371800 -515.22697 -515.22697 -0.01851323 -0.012962475 -0.0062367506 -0.036340465 -515.22697 0 1371900 -515.22697 -515.22697 1.7339966e-05 0.00030490467 -0.00028191075 2.9025986e-05 -515.22697 0 1372000 -515.22697 -515.22697 -2.2259166e-08 1.6207503e-09 -1.1163546e-07 4.3237211e-08 -515.22697 0 1372100 -515.22697 -515.22697 -7.3670255e-09 -4.9736154e-09 -1.0405948e-08 -6.7215136e-09 -515.22697 0 1372137 -515.22697 -515.22697 -5.8957688e-10 2.6860033e-09 -1.7879854e-09 -2.6667485e-09 -515.22697 0 Loop time of 0.827906 on 1 procs for 601 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.226656949 -515.226973449 -515.226973449 Force two-norm initial, final = 0.224497 4.9026e-12 Force max component initial, final = 0.177657 2.12513e-12 Final line search alpha, max atom move = 1 2.12513e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71628 | 0.71628 | 0.71628 | 0.0 | 86.52 Neigh | 0.010281 | 0.010281 | 0.010281 | 0.0 | 1.24 Comm | 0.023866 | 0.023866 | 0.023866 | 0.0 | 2.88 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.09 Other | | 0.07654 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372137 -515.26155 -515.26155 -97.366684 181.50165 -81.491196 -392.1105 -515.26155 0 1372200 -515.26249 -515.26249 11.768096 -18.771397 44.06022 10.015465 -515.26249 0 1372300 -515.26253 -515.26253 3.3876138 -8.9793503 7.8981931 11.243999 -515.26253 0 1372400 -515.26253 -515.26253 2.9632341 4.3665664 -2.9459556 7.4690913 -515.26253 0 1372500 -515.26253 -515.26253 0.53032166 1.9326939 -1.0982384 0.75650939 -515.26253 0 1372600 -515.26253 -515.26253 0.04856734 -0.066662415 0.022233462 0.19013097 -515.26253 0 1372700 -515.26253 -515.26253 0.00059868069 -0.08618474 -0.018101919 0.1060827 -515.26253 0 1372800 -515.26253 -515.26253 0.04708582 0.048261151 0.059712601 0.03328371 -515.26253 0 1372900 -515.26253 -515.26253 0.0039035464 0.0045816351 0.0031341972 0.0039948069 -515.26253 0 1373000 -515.26253 -515.26253 -2.3029781e-05 -3.961737e-05 -1.6623164e-05 -1.2848809e-05 -515.26253 0 1373100 -515.26253 -515.26253 1.9435586e-07 1.6300922e-06 1.3443465e-06 -2.3913711e-06 -515.26253 0 1373200 -515.26253 -515.26253 5.3305486e-08 1.075928e-07 -1.2849822e-07 1.8082188e-07 -515.26253 0 1373300 -515.26253 -515.26253 4.0637258e-09 3.1105682e-09 4.1797494e-09 4.90086e-09 -515.26253 0 1373307 -515.26253 -515.26253 4.611538e-09 -4.385615e-09 2.107356e-08 -2.8533315e-09 -515.26253 0 Loop time of 1.65495 on 1 procs for 1170 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.26155161 -515.2625323 -515.2625323 Force two-norm initial, final = 0.375187 1.73064e-11 Force max component initial, final = 0.310257 1.66732e-11 Final line search alpha, max atom move = 1 1.66732e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3863 | 1.3863 | 1.3863 | 0.0 | 83.77 Neigh | 0.071766 | 0.071766 | 0.071766 | 0.0 | 4.34 Comm | 0.04931 | 0.04931 | 0.04931 | 0.0 | 2.98 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 0.08 Other | | 0.1459 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 107 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373307 -515.30899 -515.30899 -206.97127 185.29472 -145.99805 -660.21047 -515.30899 0 1373400 -515.31086 -515.31086 -15.583425 -59.771877 13.874441 -0.85283912 -515.31086 0 1373500 -515.3109 -515.3109 5.7673774 2.1125969 5.5986219 9.5909135 -515.3109 0 1373600 -515.3109 -515.3109 0.60502947 -3.2107891 5.665977 -0.64009948 -515.3109 0 1373700 -515.3109 -515.3109 0.46869412 0.21563174 1.022465 0.16798561 -515.3109 0 1373800 -515.3109 -515.3109 -0.019904896 0.056877933 -0.29631056 0.17971794 -515.3109 0 1373900 -515.3109 -515.3109 -0.023579906 -0.011822838 -0.035020254 -0.023896627 -515.3109 0 1374000 -515.3109 -515.3109 -0.00074712125 0.00025266799 0.0025457414 -0.0050397731 -515.3109 0 1374100 -515.3109 -515.3109 1.6253467e-08 -2.1681568e-09 5.8017761e-08 -7.0892037e-09 -515.3109 0 1374200 -515.3109 -515.3109 1.4692755e-08 1.1785278e-08 1.8020185e-08 1.4272803e-08 -515.3109 0 1374216 -515.3109 -515.3109 5.4856206e-09 -7.0696193e-09 7.4635002e-09 1.6062981e-08 -515.3109 0 Loop time of 1.30603 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.308988769 -515.310899756 -515.310899756 Force two-norm initial, final = 0.584737 2.07162e-11 Force max component initial, final = 0.522334 1.27091e-11 Final line search alpha, max atom move = 1 1.27091e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0702 | 1.0702 | 1.0702 | 0.0 | 81.94 Neigh | 0.081141 | 0.081141 | 0.081141 | 0.0 | 6.21 Comm | 0.03996 | 0.03996 | 0.03996 | 0.0 | 3.06 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.08 Other | | 0.1135 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 124 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374216 -515.36765 -515.36765 -199.02843 307.77762 -131.61061 -773.2523 -515.36765 0 1374300 -515.37018 -515.37018 -56.535207 -21.080396 -96.919512 -51.605712 -515.37018 0 1374400 -515.37021 -515.37021 0.42015526 -0.080696897 1.783654 -0.44249136 -515.37021 0 1374500 -515.37021 -515.37021 -0.30769993 1.1319284 -0.7673562 -1.287672 -515.37021 0 1374600 -515.37021 -515.37021 -0.02166879 0.11383995 -0.19135435 0.012508031 -515.37021 0 1374700 -515.37021 -515.37021 0.0043247463 0.0048811473 0.00042957279 0.0076635189 -515.37021 0 1374800 -515.37021 -515.37021 0.00079037285 0.0017109587 0.00025997561 0.00040018423 -515.37021 0 1374900 -515.37021 -515.37021 9.3312226e-05 -0.00018696747 0.00037714278 8.9761369e-05 -515.37021 0 1375000 -515.37021 -515.37021 1.3015948e-08 1.2418798e-07 -5.8820567e-08 -2.6319568e-08 -515.37021 0 1375072 -515.37021 -515.37021 1.3899532e-09 -4.9600277e-09 4.7213882e-09 4.4084991e-09 -515.37021 0 Loop time of 1.18887 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.367652336 -515.370206285 -515.370206285 Force two-norm initial, final = 0.699861 6.68332e-12 Force max component initial, final = 0.611636 3.92184e-12 Final line search alpha, max atom move = 1 3.92184e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0018 | 1.0018 | 1.0018 | 0.0 | 84.27 Neigh | 0.046667 | 0.046667 | 0.046667 | 0.0 | 3.93 Comm | 0.03479 | 0.03479 | 0.03479 | 0.0 | 2.93 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.09 Other | | 0.1044 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375072 -515.43481 -515.43481 -215.557 271.66107 -134.82109 -783.51098 -515.43481 0 1375100 -515.43757 -515.43757 -5.8587557 -10.635162 -78.120241 71.179136 -515.43757 0 1375200 -515.43779 -515.43779 2.4305969 1.664263 2.8571455 2.7703823 -515.43779 0 1375300 -515.43779 -515.43779 -0.24055587 1.5162353 -0.31610043 -1.9218025 -515.43779 0 1375400 -515.43779 -515.43779 -1.3308616 -1.7059164 -1.2972095 -0.98945893 -515.43779 0 1375500 -515.43779 -515.43779 0.053571773 -0.21301989 0.52025376 -0.14651855 -515.43779 0 1375600 -515.43779 -515.43779 0.00069261774 0.00050551329 0.00089171857 0.00068062135 -515.43779 0 1375700 -515.43779 -515.43779 1.8999682e-06 6.0350036e-07 2.9572595e-06 2.1391447e-06 -515.43779 0 1375800 -515.43779 -515.43779 1.5818676e-08 -9.9811955e-08 1.5674701e-07 -9.4790276e-09 -515.43779 0 1375900 -515.43779 -515.43779 6.0258786e-08 4.3235356e-08 7.7869182e-08 5.9671822e-08 -515.43779 0 1375936 -515.43779 -515.43779 1.1379345e-09 4.4773861e-10 2.6119424e-09 3.5412237e-10 -515.43779 0 Loop time of 1.21077 on 1 procs for 864 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.4348096 -515.437794099 -515.437794099 Force two-norm initial, final = 0.704172 2.62631e-12 Force max component initial, final = 0.619604 2.06507e-12 Final line search alpha, max atom move = 1 2.06507e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0233 | 1.0233 | 1.0233 | 0.0 | 84.51 Neigh | 0.043431 | 0.043431 | 0.043431 | 0.0 | 3.59 Comm | 0.035682 | 0.035682 | 0.035682 | 0.0 | 2.95 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.09 Other | | 0.1071 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375936 -515.50723 -515.50723 -230.59911 325.45186 -189.83828 -827.41091 -515.50723 0 1376000 -515.51036 -515.51036 -40.170457 0.074525993 -74.487462 -46.098436 -515.51036 0 1376100 -515.51045 -515.51045 -5.2538748 4.9332682 -10.290904 -10.403988 -515.51045 0 1376200 -515.51046 -515.51046 -1.5881182 1.8304368 0.38927061 -6.9840621 -515.51046 0 1376300 -515.51046 -515.51046 1.1348878 1.3843931 1.0920429 0.92822748 -515.51046 0 1376400 -515.51046 -515.51046 -0.088351276 0.083894243 -0.20243228 -0.14651579 -515.51046 0 1376500 -515.51046 -515.51046 0.00010874061 0.0023224705 0.0081578488 -0.010154097 -515.51046 0 1376600 -515.51046 -515.51046 1.5912523e-06 6.8635727e-07 -3.1643665e-06 7.251766e-06 -515.51046 0 1376700 -515.51046 -515.51046 3.8170775e-08 6.899599e-08 -2.8312968e-08 7.3829302e-08 -515.51046 0 1376795 -515.51046 -515.51046 7.2735355e-09 1.600854e-08 7.7242606e-09 -1.912194e-09 -515.51046 0 Loop time of 1.27472 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.507226399 -515.510457424 -515.510457424 Force two-norm initial, final = 0.757266 1.53134e-11 Force max component initial, final = 0.654142 1.26503e-11 Final line search alpha, max atom move = 1 1.26503e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0275 | 1.0275 | 1.0275 | 0.0 | 80.60 Neigh | 0.097723 | 0.097723 | 0.097723 | 0.0 | 7.67 Comm | 0.039775 | 0.039775 | 0.039775 | 0.0 | 3.12 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.08 Other | | 0.1086 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 144 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376795 -515.5794 -515.5794 -199.74937 363.61359 -187.19303 -775.66866 -515.5794 0 1376800 -515.58122 -515.58122 -246.94681 34.417595 -275.9878 -499.27022 -515.58122 0 1376900 -515.58222 -515.58222 -21.712597 -29.743149 -28.410122 -6.9845217 -515.58222 0 1377000 -515.58223 -515.58223 -0.33028891 4.7670166 -8.7071049 2.9492215 -515.58223 0 1377100 -515.58223 -515.58223 -1.8958235 -2.3276838 -2.815233 -0.54455382 -515.58223 0 1377200 -515.58223 -515.58223 0.26581218 -1.4890577 -0.0028030734 2.2892973 -515.58223 0 1377300 -515.58223 -515.58223 -0.0089902695 -0.0078324127 -0.0080241418 -0.011114254 -515.58223 0 1377400 -515.58223 -515.58223 -0.00058776304 -0.00095511192 -0.00036726469 -0.00044091251 -515.58223 0 1377427 -515.58223 -515.58223 0.0014903501 0.0028125457 0.00015570167 0.0015028027 -515.58223 0 Loop time of 0.93002 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.579404118 -515.582229849 -515.582229849 Force two-norm initial, final = 0.727504 2.52866e-06 Force max component initial, final = 0.613065 2.22194e-06 Final line search alpha, max atom move = 1 2.22194e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76609 | 0.76609 | 0.76609 | 0.0 | 82.37 Neigh | 0.053575 | 0.053575 | 0.053575 | 0.0 | 5.76 Comm | 0.028301 | 0.028301 | 0.028301 | 0.0 | 3.04 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.08 Other | | 0.08116 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377427 -515.64306 -515.64306 -160.97652 259.11596 -186.91376 -555.13176 -515.64306 0 1377500 -515.64467 -515.64467 8.5296881 14.97377 24.604595 -13.989301 -515.64467 0 1377600 -515.64471 -515.64471 1.6979017 -2.7714334 -2.3994635 10.264602 -515.64471 0 1377700 -515.64472 -515.64472 1.9712887 1.789373 2.3470409 1.7774522 -515.64472 0 1377800 -515.64472 -515.64472 -0.008465179 0.040691876 -0.044495591 -0.021591821 -515.64472 0 1377900 -515.64472 -515.64472 -0.045889568 -0.10677894 -0.055797602 0.024907835 -515.64472 0 1377928 -515.64472 -515.64472 -0.013062541 -0.013488598 -0.026746276 0.0010472512 -515.64472 0 Loop time of 0.741771 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.643058039 -515.644715291 -515.644715291 Force two-norm initial, final = 0.537299 3.15968e-05 Force max component initial, final = 0.438651 2.1133e-05 Final line search alpha, max atom move = 1 2.1133e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60232 | 0.60232 | 0.60232 | 0.0 | 81.20 Neigh | 0.05259 | 0.05259 | 0.05259 | 0.0 | 7.09 Comm | 0.022846 | 0.022846 | 0.022846 | 0.0 | 3.08 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.08 Other | | 0.0633 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377928 -515.68712 -515.68712 -145.46879 118.85648 -192.91065 -362.35221 -515.68712 0 1378000 -515.68778 -515.68778 13.254085 2.2458931 23.052708 14.463655 -515.68778 0 1378100 -515.68779 -515.68779 0.022136898 -1.5370134 1.5830887 0.020335348 -515.68779 0 1378200 -515.68779 -515.68779 -0.10758939 0.46808093 -0.028603425 -0.76224567 -515.68779 0 1378300 -515.68779 -515.68779 0.0036291376 0.049804522 -0.042957087 0.004039978 -515.68779 0 1378400 -515.68779 -515.68779 -2.3158431e-05 0.00013464474 -0.00011346579 -9.0654241e-05 -515.68779 0 1378500 -515.68779 -515.68779 -1.7258002e-06 1.9128613e-05 -6.0544571e-06 -1.8251557e-05 -515.68779 0 1378600 -515.68779 -515.68779 -3.9283676e-09 -7.3997793e-08 3.6851426e-08 2.5361264e-08 -515.68779 0 1378700 -515.68779 -515.68779 1.2557101e-09 -4.2040001e-09 -6.1293786e-10 8.5840682e-09 -515.68779 0 1378771 -515.68779 -515.68779 -1.8324036e-09 4.0982512e-09 1.1379668e-09 -1.0733429e-08 -515.68779 0 Loop time of 1.21869 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.687118166 -515.687785904 -515.687785904 Force two-norm initial, final = 0.357376 9.18028e-12 Force max component initial, final = 0.286276 8.48005e-12 Final line search alpha, max atom move = 1 8.48005e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0273 | 1.0273 | 1.0273 | 0.0 | 84.30 Neigh | 0.046659 | 0.046659 | 0.046659 | 0.0 | 3.83 Comm | 0.035645 | 0.035645 | 0.035645 | 0.0 | 2.92 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.08 Other | | 0.1078 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378771 -515.70252 -515.70252 -43.31565 76.042636 -146.92615 -59.063431 -515.70252 0 1378800 -515.70258 -515.70258 -7.95956 -9.5898917 -3.5597558 -10.729032 -515.70258 0 1378900 -515.70258 -515.70258 0.0047780068 2.1600808 -0.8935397 -1.2522071 -515.70258 0 1379000 -515.70258 -515.70258 -0.52707552 -0.5752235 -0.74929874 -0.2567043 -515.70258 0 1379100 -515.70258 -515.70258 0.12833459 0.055601551 0.21864849 0.11075373 -515.70258 0 1379200 -515.70258 -515.70258 -0.00029894282 -0.00091710412 -0.0010708616 0.0010911372 -515.70258 0 1379259 -515.70258 -515.70258 3.1469178e-05 2.8030216e-05 4.9973217e-05 1.6404102e-05 -515.70258 0 Loop time of 0.655387 on 1 procs for 488 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.702523474 -515.702578774 -515.702578774 Force two-norm initial, final = 0.143236 5.23958e-08 Force max component initial, final = 0.116066 3.94783e-08 Final line search alpha, max atom move = 1 3.94783e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57622 | 0.57622 | 0.57622 | 0.0 | 87.92 Neigh | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.15 Comm | 0.018082 | 0.018082 | 0.018082 | 0.0 | 2.76 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.09 Other | | 0.05941 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379259 -515.68429 -515.68429 76.441468 90.04255 -121.61062 260.89248 -515.68429 0 1379300 -515.68463 -515.68463 2.3110135 -8.4801742 8.2598345 7.15338 -515.68463 0 1379400 -515.68464 -515.68464 0.96722663 1.5010979 0.58215512 0.81842683 -515.68464 0 1379500 -515.68464 -515.68464 0.019442241 -0.1153868 0.024782502 0.14893102 -515.68464 0 1379600 -515.68464 -515.68464 0.0048093491 -0.016242498 0.025483948 0.0051865969 -515.68464 0 1379700 -515.68464 -515.68464 -0.00029645453 -0.00020985918 -0.00040214276 -0.00027736167 -515.68464 0 1379800 -515.68464 -515.68464 -5.9782896e-06 -7.8833141e-06 -4.714979e-06 -5.3365756e-06 -515.68464 0 1379900 -515.68464 -515.68464 -2.3034845e-08 -7.3782182e-11 -5.5842703e-08 -1.3188051e-08 -515.68464 0 1379958 -515.68464 -515.68464 -4.6972395e-08 -4.202623e-08 -5.2630508e-08 -4.6260448e-08 -515.68464 0 Loop time of 0.990502 on 1 procs for 699 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.684294462 -515.684642327 -515.684642327 Force two-norm initial, final = 0.253423 6.46243e-11 Force max component initial, final = 0.206089 4.15794e-11 Final line search alpha, max atom move = 1 4.15794e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85718 | 0.85718 | 0.85718 | 0.0 | 86.54 Neigh | 0.013018 | 0.013018 | 0.013018 | 0.0 | 1.31 Comm | 0.028554 | 0.028554 | 0.028554 | 0.0 | 2.88 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.09 Other | | 0.09071 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379958 -515.63433 -515.63433 185.11223 54.617953 -96.089274 596.808 -515.63433 0 1380000 -515.63582 -515.63582 19.871803 14.415573 9.554393 35.645443 -515.63582 0 1380100 -515.63589 -515.63589 -0.52232167 -0.44726077 -0.12294444 -0.99675982 -515.63589 0 1380200 -515.63589 -515.63589 -0.18312691 -0.52288018 -0.2904096 0.26390904 -515.63589 0 1380300 -515.63589 -515.63589 -0.037002488 -0.059285011 0.034043213 -0.085765667 -515.63589 0 1380400 -515.63589 -515.63589 -0.0019885998 -0.0039086147 -0.0024857433 0.00042855863 -515.63589 0 1380500 -515.63589 -515.63589 -7.6408719e-06 -7.3337962e-06 -9.6758848e-06 -5.9129346e-06 -515.63589 0 1380600 -515.63589 -515.63589 -6.9185641e-08 -7.7032302e-08 -8.6066341e-08 -4.445828e-08 -515.63589 0 1380700 -515.63589 -515.63589 4.3979266e-09 5.0683254e-09 3.1693841e-09 4.9560704e-09 -515.63589 0 1380773 -515.63589 -515.63589 -1.0970551e-09 -8.5320317e-10 -4.6731821e-09 2.2352199e-09 -515.63589 0 Loop time of 1.1463 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.634329709 -515.635890838 -515.635890838 Force two-norm initial, final = 0.513621 4.51988e-12 Force max component initial, final = 0.471468 3.69239e-12 Final line search alpha, max atom move = 1 3.69239e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97378 | 0.97378 | 0.97378 | 0.0 | 84.95 Neigh | 0.035891 | 0.035891 | 0.035891 | 0.0 | 3.13 Comm | 0.033882 | 0.033882 | 0.033882 | 0.0 | 2.96 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.08 Other | | 0.1016 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25148 ave 25148 max 25148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25148 Ave neighs/atom = 216.793 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380773 -515.56036 -515.56036 215.68752 -165.40966 -71.701386 884.17362 -515.56036 0 1380800 -515.56321 -515.56321 133.36922 85.181656 213.45766 101.46833 -515.56321 0 1380900 -515.5634 -515.5634 -0.880751 -0.94133773 -0.85031521 -0.85060006 -515.5634 0 1381000 -515.5634 -515.5634 -0.031971581 0.15201011 0.094679499 -0.34260435 -515.5634 0 1381100 -515.5634 -515.5634 0.00055723562 -0.038318678 -0.033716122 0.073706507 -515.5634 0 1381200 -515.5634 -515.5634 -0.030755146 -0.015532113 -0.062144418 -0.014588906 -515.5634 0 1381300 -515.5634 -515.5634 -0.00011552874 -6.9215847e-05 -0.00015589174 -0.00012147863 -515.5634 0 1381384 -515.5634 -515.5634 -1.0836349e-07 3.5911551e-07 -1.8859847e-06 1.2017787e-06 -515.5634 0 Loop time of 0.87608 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.560356554 -515.563403266 -515.563403266 Force two-norm initial, final = 0.759299 1.87996e-09 Force max component initial, final = 0.698583 1.49036e-09 Final line search alpha, max atom move = 1 1.49036e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74505 | 0.74505 | 0.74505 | 0.0 | 85.04 Neigh | 0.025798 | 0.025798 | 0.025798 | 0.0 | 2.94 Comm | 0.025694 | 0.025694 | 0.025694 | 0.0 | 2.93 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.09 Other | | 0.07864 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381384 -515.472 -515.472 234.68447 -319.01674 -36.617592 1059.6877 -515.472 0 1381400 -515.47584 -515.47584 41.974908 55.804973 63.44664 6.6731109 -515.47584 0 1381500 -515.4763 -515.4763 -4.5188686 10.455144 -6.225026 -17.786724 -515.4763 0 1381600 -515.47631 -515.47631 2.3065027 1.6035857 2.2071877 3.1087345 -515.47631 0 1381700 -515.47631 -515.47631 -1.4741959 -1.8904003 0.23523002 -2.7674174 -515.47631 0 1381800 -515.47631 -515.47631 0.052641666 0.3080423 0.2667104 -0.4168277 -515.47631 0 1381900 -515.47631 -515.47631 -0.0093601969 -0.026271472 0.061629488 -0.063438606 -515.47631 0 1382000 -515.47631 -515.47631 0.00015599292 5.7918622e-05 0.00022737424 0.00018268591 -515.47631 0 1382054 -515.47631 -515.47631 -2.8439862e-05 -6.9201401e-05 -1.2388849e-05 -3.7293369e-06 -515.47631 0 Loop time of 0.980343 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.471999299 -515.476309692 -515.476309692 Force two-norm initial, final = 0.930206 5.61076e-08 Force max component initial, final = 0.837402 5.47063e-08 Final line search alpha, max atom move = 1 5.47063e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82169 | 0.82169 | 0.82169 | 0.0 | 83.82 Neigh | 0.041175 | 0.041175 | 0.041175 | 0.0 | 4.20 Comm | 0.029271 | 0.029271 | 0.029271 | 0.0 | 2.99 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.08 Other | | 0.08725 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25128 ave 25128 max 25128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25128 Ave neighs/atom = 216.621 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382054 -515.37761 -515.37761 328.16005 -267.71381 26.800659 1225.3933 -515.37761 0 1382100 -515.38291 -515.38291 -7.5746967 -24.617325 -1.0312849 2.9245196 -515.38291 0 1382200 -515.38303 -515.38303 0.25232598 -1.5344009 2.1316281 0.15975077 -515.38303 0 1382300 -515.38303 -515.38303 1.0646059 -0.068465167 2.6730874 0.58919559 -515.38303 0 1382400 -515.38303 -515.38303 -0.38927472 -0.10218037 -0.16006533 -0.90557847 -515.38303 0 1382500 -515.38303 -515.38303 0.0027618148 -0.019974485 0.0082997908 0.019960139 -515.38303 0 1382600 -515.38303 -515.38303 -0.0015277321 0.0097108956 -0.0025659542 -0.011728138 -515.38303 0 1382700 -515.38303 -515.38303 3.8674501e-05 0.00030468443 -0.00042213074 0.00023346981 -515.38303 0 1382800 -515.38303 -515.38303 1.0018348e-06 -2.604169e-06 5.0246863e-06 5.8498699e-07 -515.38303 0 1382860 -515.38303 -515.38303 -4.3654529e-09 -1.1056125e-08 -7.2110731e-10 -1.3191269e-09 -515.38303 0 Loop time of 1.11175 on 1 procs for 806 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.377608138 -515.383031337 -515.383031337 Force two-norm initial, final = 1.05167 9.4541e-12 Force max component initial, final = 0.968539 8.74256e-12 Final line search alpha, max atom move = 1 8.74256e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94548 | 0.94548 | 0.94548 | 0.0 | 85.04 Neigh | 0.03414 | 0.03414 | 0.03414 | 0.0 | 3.07 Comm | 0.032601 | 0.032601 | 0.032601 | 0.0 | 2.93 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.08 Other | | 0.09843 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382860 -515.2853 -515.2853 335.28406 -341.95434 63.899005 1283.9075 -515.2853 0 1382900 -515.29075 -515.29075 -69.882609 -187.73904 45.851101 -67.759891 -515.29075 0 1383000 -515.2909 -515.2909 -1.0484345 -3.1091526 -0.97805507 0.94190429 -515.2909 0 1383100 -515.2909 -515.2909 -0.16798513 -0.14356573 -0.28362949 -0.076760163 -515.2909 0 1383192 -515.2909 -515.2909 -0.014914455 -0.045378379 0.055972406 -0.055337392 -515.2909 0 Loop time of 0.499566 on 1 procs for 332 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.285297843 -515.290900817 -515.290900817 Force two-norm initial, final = 1.10909 0.000148615 Force max component initial, final = 1.01507 4.42621e-05 Final line search alpha, max atom move = 1 4.42621e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39987 | 0.39987 | 0.39987 | 0.0 | 80.04 Neigh | 0.04164 | 0.04164 | 0.04164 | 0.0 | 8.34 Comm | 0.015441 | 0.015441 | 0.015441 | 0.0 | 3.09 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.08 Other | | 0.04214 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383192 -515.20029 -515.20029 386.93366 -227.19616 106.94885 1281.0483 -515.20029 0 1383200 -515.20412 -515.20412 339.16156 432.6434 112.87737 471.96392 -515.20412 0 1383300 -515.20557 -515.20557 -0.63925582 -3.8547826 4.6071712 -2.670156 -515.20557 0 1383400 -515.20558 -515.20558 0.11288626 -2.1032686 1.4370584 1.0048689 -515.20558 0 1383500 -515.20558 -515.20558 0.02132527 -0.51916616 0.12333282 0.45980914 -515.20558 0 1383600 -515.20558 -515.20558 0.05700929 0.063784983 0.081089136 0.026153752 -515.20558 0 1383700 -515.20558 -515.20558 0.0026155638 0.0030776669 0.0027427356 0.0020262889 -515.20558 0 1383800 -515.20558 -515.20558 0.00011421699 0.00020786055 8.6542132e-05 4.8248288e-05 -515.20558 0 1383900 -515.20558 -515.20558 -5.2127106e-09 9.249648e-08 -5.7682575e-09 -1.0236635e-07 -515.20558 0 1383958 -515.20558 -515.20558 -3.8790854e-08 1.9163379e-07 -2.2777872e-07 -8.0227636e-08 -515.20558 0 Loop time of 1.10748 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.200293968 -515.205583343 -515.205583343 Force two-norm initial, final = 1.08641 2.51169e-10 Force max component initial, final = 1.0131 1.80184e-10 Final line search alpha, max atom move = 1 1.80184e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92645 | 0.92645 | 0.92645 | 0.0 | 83.65 Neigh | 0.048074 | 0.048074 | 0.048074 | 0.0 | 4.34 Comm | 0.033401 | 0.033401 | 0.033401 | 0.0 | 3.02 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.08 Other | | 0.09847 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383958 -515.12696 -515.12696 345.03208 -291.77512 141.17756 1185.6938 -515.12696 0 1384000 -515.13113 -515.13113 -18.177522 -0.026234795 138.06898 -192.57531 -515.13113 0 1384100 -515.1313 -515.1313 -3.5229147 9.7220109 -10.986998 -9.303757 -515.1313 0 1384200 -515.13131 -515.13131 1.0719215 1.3534998 1.947208 -0.084943333 -515.13131 0 1384300 -515.13131 -515.13131 0.41913495 1.0533064 -0.92940371 1.1335022 -515.13131 0 1384400 -515.13131 -515.13131 -0.0068952274 0.01258078 -0.034460361 0.001193899 -515.13131 0 1384500 -515.13131 -515.13131 -0.0030595992 -0.0028699383 -0.0036488586 -0.0026600006 -515.13131 0 1384600 -515.13131 -515.13131 -0.00039312746 0.0010450906 -0.00051864479 -0.0017058282 -515.13131 0 1384700 -515.13131 -515.13131 3.2081569e-06 3.5464101e-06 3.1061062e-06 2.9719542e-06 -515.13131 0 1384769 -515.13131 -515.13131 2.7359702e-09 -3.4474334e-10 4.9133029e-09 3.6393511e-09 -515.13131 0 Loop time of 1.13297 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.126956687 -515.131306069 -515.131306069 Force two-norm initial, final = 1.01804 1.27373e-11 Force max component initial, final = 0.938002 3.88777e-12 Final line search alpha, max atom move = 1 3.88777e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95865 | 0.95865 | 0.95865 | 0.0 | 84.61 Neigh | 0.038661 | 0.038661 | 0.038661 | 0.0 | 3.41 Comm | 0.033615 | 0.033615 | 0.033615 | 0.0 | 2.97 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.08 Other | | 0.1009 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384769 -515.06624 -515.06624 324.96789 -238.95525 154.50023 1059.3587 -515.06624 0 1384800 -515.06925 -515.06925 -90.317759 -53.428308 -290.38587 72.860904 -515.06925 0 1384900 -515.06955 -515.06955 -3.1008633 10.583472 -2.9085961 -16.977466 -515.06955 0 1385000 -515.06956 -515.06956 0.00055070366 -0.73713158 2.1827219 -1.4439383 -515.06956 0 1385100 -515.06956 -515.06956 0.17341382 0.89354134 -0.1730438 -0.20025608 -515.06956 0 1385200 -515.06956 -515.06956 -0.041314369 -0.051686945 -0.035483915 -0.036772248 -515.06956 0 1385300 -515.06956 -515.06956 -0.00048152476 -0.00065865731 -0.00033459181 -0.00045132516 -515.06956 0 1385400 -515.06956 -515.06956 2.0290478e-06 -1.6132963e-05 2.5815118e-06 1.9638595e-05 -515.06956 0 1385432 -515.06956 -515.06956 -3.1344517e-07 -1.442684e-06 1.1394428e-06 -6.370944e-07 -515.06956 0 Loop time of 0.951408 on 1 procs for 663 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.066236391 -515.069559755 -515.069559755 Force two-norm initial, final = 0.905274 2.60105e-09 Force max component initial, final = 0.838314 1.14214e-09 Final line search alpha, max atom move = 1 1.14214e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77843 | 0.77843 | 0.77843 | 0.0 | 81.82 Neigh | 0.058624 | 0.058624 | 0.058624 | 0.0 | 6.16 Comm | 0.029755 | 0.029755 | 0.029755 | 0.0 | 3.13 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.08 Other | | 0.08365 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385432 -515.01977 -515.01977 252.49236 -174.25019 69.459491 862.26776 -515.01977 0 1385500 -515.0219 -515.0219 16.773204 40.492756 -2.8507175 12.677575 -515.0219 0 1385600 -515.02196 -515.02196 -0.047799726 0.05156609 0.99101943 -1.1859847 -515.02196 0 1385700 -515.02196 -515.02196 0.40399486 0.34885583 1.4905979 -0.62746917 -515.02196 0 1385800 -515.02196 -515.02196 -0.67479694 0.44400716 -1.0932451 -1.3751529 -515.02196 0 1385900 -515.02196 -515.02196 0.12334967 0.10427815 0.15301058 0.11276029 -515.02196 0 1386000 -515.02196 -515.02196 -0.084523591 0.0020512747 -0.039803513 -0.21581854 -515.02196 0 1386100 -515.02196 -515.02196 0.0042956621 0.011023661 0.0028321442 -0.0009688186 -515.02196 0 1386200 -515.02196 -515.02196 7.785548e-06 1.0109518e-05 5.2698242e-06 7.9773018e-06 -515.02196 0 1386300 -515.02196 -515.02196 2.0836572e-09 -9.8834041e-09 -2.7611557e-09 1.8895531e-08 -515.02196 0 1386400 -515.02196 -515.02196 -1.8914937e-09 4.7188593e-09 -5.4598532e-08 4.4205192e-08 -515.02196 0 1386424 -515.02196 -515.02196 -1.0700411e-08 -1.6742097e-08 -5.1088505e-09 -1.0250285e-08 -515.02196 0 Loop time of 1.38808 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.019774239 -515.021960699 -515.021960699 Force two-norm initial, final = 0.727183 1.71725e-11 Force max component initial, final = 0.68255 1.32569e-11 Final line search alpha, max atom move = 1 1.32569e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.162 | 1.162 | 1.162 | 0.0 | 83.71 Neigh | 0.059039 | 0.059039 | 0.059039 | 0.0 | 4.25 Comm | 0.041795 | 0.041795 | 0.041795 | 0.0 | 3.01 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.09 Other | | 0.1237 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386424 -514.98716 -514.98716 208.38101 -92.642121 45.482689 672.30247 -514.98716 0 1386500 -514.98835 -514.98835 4.0897335 4.1776219 4.1602397 3.9313388 -514.98835 0 1386600 -514.98837 -514.98837 0.66843702 -1.9471282 0.90965989 3.0427793 -514.98837 0 1386700 -514.98837 -514.98837 0.1966478 0.10540821 -0.17808147 0.66261665 -514.98837 0 1386800 -514.98837 -514.98837 -0.0051011891 -0.0062242418 -0.010396042 0.0013167167 -514.98837 0 1386900 -514.98837 -514.98837 2.2581778e-06 5.745442e-06 -7.6639433e-07 1.7954859e-06 -514.98837 0 1387000 -514.98837 -514.98837 -9.4892626e-08 -8.6211666e-08 7.9140629e-09 -2.0638028e-07 -514.98837 0 1387100 -514.98837 -514.98837 -8.9697371e-09 -8.7696458e-09 -9.645785e-09 -8.4937803e-09 -514.98837 0 1387108 -514.98837 -514.98837 7.3036361e-10 -3.2003308e-09 5.4049875e-09 -1.3565908e-11 -514.98837 0 Loop time of 0.931852 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.987156287 -514.988370133 -514.988370133 Force two-norm initial, final = 0.558384 6.92122e-12 Force max component initial, final = 0.532304 4.28019e-12 Final line search alpha, max atom move = 1 4.28019e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78333 | 0.78333 | 0.78333 | 0.0 | 84.06 Neigh | 0.037142 | 0.037142 | 0.037142 | 0.0 | 3.99 Comm | 0.027984 | 0.027984 | 0.027984 | 0.0 | 3.00 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.10 Other | | 0.08232 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387108 -514.96828 -514.96828 120.05562 -49.231298 27.90568 381.49247 -514.96828 0 1387200 -514.96872 -514.96872 -17.260045 -4.1554849 -18.412035 -29.212614 -514.96872 0 1387300 -514.96872 -514.96872 -1.396695 -3.4215025 0.59968307 -1.3682654 -514.96872 0 1387400 -514.96872 -514.96872 0.01552101 0.098860284 0.029264953 -0.081562207 -514.96872 0 1387471 -514.96872 -514.96872 -0.0013445855 0.0095385889 0.0020747241 -0.01564707 -514.96872 0 Loop time of 0.513567 on 1 procs for 363 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.968277727 -514.968721905 -514.968721905 Force two-norm initial, final = 0.318457 2.62175e-05 Force max component initial, final = 0.302106 1.23909e-05 Final line search alpha, max atom move = 1 1.23909e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42146 | 0.42146 | 0.42146 | 0.0 | 82.07 Neigh | 0.030734 | 0.030734 | 0.030734 | 0.0 | 5.98 Comm | 0.015764 | 0.015764 | 0.015764 | 0.0 | 3.07 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.08 Other | | 0.04511 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387471 -514.96212 -514.96212 28.16399 -4.6935949 -10.790985 99.97655 -514.96212 0 1387500 -514.96217 -514.96217 -1.5175389 -0.1288333 -1.2029296 -3.2208538 -514.96217 0 1387600 -514.96217 -514.96217 1.464909 1.4959247 1.1361097 1.7626927 -514.96217 0 1387700 -514.96217 -514.96217 -0.13276099 -0.1217101 -0.40204816 0.12547527 -514.96217 0 1387800 -514.96217 -514.96217 -0.010466149 -0.075738729 -0.020017452 0.064357733 -514.96217 0 1387900 -514.96217 -514.96217 -0.0030624267 -0.0028872633 -0.0044394185 -0.0018605984 -514.96217 0 1388000 -514.96217 -514.96217 -2.7089978e-05 0.00010775314 3.0023224e-05 -0.0002190463 -514.96217 0 1388100 -514.96217 -514.96217 -6.9518468e-07 -1.7725472e-06 2.8961464e-07 -6.026215e-07 -514.96217 0 1388128 -514.96217 -514.96217 -1.3323523e-09 -8.9952203e-09 5.2375304e-10 4.4744105e-09 -514.96217 0 Loop time of 0.852259 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.962119706 -514.962168223 -514.962168223 Force two-norm initial, final = 0.0861337 2.37969e-11 Force max component initial, final = 0.0791799 7.12424e-12 Final line search alpha, max atom move = 1 7.12424e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73805 | 0.73805 | 0.73805 | 0.0 | 86.60 Neigh | 0.0091033 | 0.0091033 | 0.0091033 | 0.0 | 1.07 Comm | 0.024909 | 0.024909 | 0.024909 | 0.0 | 2.92 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.09 Other | | 0.07931 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388128 -514.9682 -514.9682 0.183829 84.464518 2.3213707 -86.234402 -514.9682 0 1388200 -514.96823 -514.96823 -0.0020772977 -0.42519084 0.22326695 0.19569199 -514.96823 0 1388300 -514.96823 -514.96823 -0.55116696 -0.50471012 -0.47465452 -0.67413624 -514.96823 0 1388400 -514.96823 -514.96823 0.15818627 0.15310816 0.13204253 0.18940812 -514.96823 0 1388500 -514.96823 -514.96823 0.018035677 -0.0099849785 0.048629216 0.015462795 -514.96823 0 1388600 -514.96823 -514.96823 -0.00022011255 -0.00015199455 -0.00018785649 -0.0003204866 -514.96823 0 1388700 -514.96823 -514.96823 4.1069115e-09 -2.9832657e-09 7.0055437e-09 8.2984564e-09 -514.96823 0 1388800 -514.96823 -514.96823 1.8388814e-09 3.1380154e-09 7.7907517e-10 1.5995537e-09 -514.96823 0 1388809 -514.96823 -514.96823 -1.3384989e-09 -5.3379568e-10 -1.4891469e-09 -1.9925542e-09 -514.96823 0 Loop time of 0.923539 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.968196207 -514.968227636 -514.968227636 Force two-norm initial, final = 0.0993813 2.82325e-12 Force max component initial, final = 0.0682979 1.57815e-12 Final line search alpha, max atom move = 1 1.57815e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80597 | 0.80597 | 0.80597 | 0.0 | 87.27 Neigh | 0.0029218 | 0.0029218 | 0.0029218 | 0.0 | 0.32 Comm | 0.026416 | 0.026416 | 0.026416 | 0.0 | 2.86 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.09 Other | | 0.08722 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388809 -514.98649 -514.98649 -45.460714 163.16232 -15.703645 -283.84082 -514.98649 0 1388900 -514.98677 -514.98677 -1.0369671 -1.2962617 5.2588434 -7.0734829 -514.98677 0 1389000 -514.98677 -514.98677 1.2001718 1.4309228 0.76032663 1.4092658 -514.98677 0 1389100 -514.98677 -514.98677 -0.0041295883 0.0017683145 -0.033623242 0.019466163 -514.98677 0 1389112 -514.98677 -514.98677 -0.0032593959 -0.023823433 0.0038721541 0.010173091 -514.98677 0 Loop time of 0.432543 on 1 procs for 303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.986489063 -514.986772096 -514.986772096 Force two-norm initial, final = 0.270999 2.0935e-05 Force max component initial, final = 0.224802 1.88662e-05 Final line search alpha, max atom move = 1 1.88662e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35681 | 0.35681 | 0.35681 | 0.0 | 82.49 Neigh | 0.023488 | 0.023488 | 0.023488 | 0.0 | 5.43 Comm | 0.013282 | 0.013282 | 0.013282 | 0.0 | 3.07 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.09 Other | | 0.03851 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389112 -515.01643 -515.01643 -83.938639 255.29273 -34.848155 -472.26049 -515.01643 0 1389200 -515.01719 -515.01719 -8.7602946 -4.6798281 -7.0278909 -14.573165 -515.01719 0 1389300 -515.0172 -515.0172 0.75293352 -0.39856462 1.1993707 1.4579945 -515.0172 0 1389400 -515.0172 -515.0172 -0.87874003 -1.24999 -0.48067161 -0.90555847 -515.0172 0 1389500 -515.0172 -515.0172 0.097891498 0.16576949 0.12552987 0.0023751322 -515.0172 0 1389600 -515.0172 -515.0172 0.053491299 0.010479239 0.13057508 0.019419579 -515.0172 0 1389700 -515.0172 -515.0172 0.034386442 0.012793394 0.048616002 0.041749929 -515.0172 0 1389800 -515.0172 -515.0172 0.000820656 -0.00013766134 0.0028350866 -0.00023545728 -515.0172 0 1389900 -515.0172 -515.0172 5.253078e-06 4.8952515e-06 5.3803296e-06 5.4836529e-06 -515.0172 0 1390000 -515.0172 -515.0172 9.8133996e-09 4.7403854e-09 1.0641278e-08 1.4058535e-08 -515.0172 0 1390090 -515.0172 -515.0172 -4.975191e-09 5.0772062e-09 2.6984484e-09 -2.2701228e-08 -515.0172 0 Loop time of 1.34627 on 1 procs for 978 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.016434525 -515.017199591 -515.017199591 Force two-norm initial, final = 0.44455 1.90931e-11 Force max component initial, final = 0.374014 1.79798e-11 Final line search alpha, max atom move = 1 1.79798e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1338 | 1.1338 | 1.1338 | 0.0 | 84.22 Neigh | 0.048034 | 0.048034 | 0.048034 | 0.0 | 3.57 Comm | 0.040473 | 0.040473 | 0.040473 | 0.0 | 3.01 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.09 Other | | 0.1226 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390090 -515.05723 -515.05723 -158.50821 248.97223 -48.085947 -676.41092 -515.05723 0 1390100 -515.05852 -515.05852 -372.55579 -586.79623 -245.20844 -285.66271 -515.05852 0 1390200 -515.05877 -515.05877 1.1202459 1.7091149 -1.8605722 3.5121951 -515.05877 0 1390300 -515.05877 -515.05877 0.0081157287 -0.032515867 -0.05212093 0.10898398 -515.05877 0 1390400 -515.05877 -515.05877 -0.0057796151 -0.0070630352 -0.014289817 0.0040140074 -515.05877 0 1390500 -515.05877 -515.05877 -3.0649504e-07 -1.531097e-05 -1.5657354e-05 3.0048839e-05 -515.05877 0 1390600 -515.05877 -515.05877 -8.5720092e-09 1.3397231e-07 -1.3415128e-07 -2.5537057e-08 -515.05877 0 1390649 -515.05877 -515.05877 -4.1753641e-08 -1.5452106e-07 7.4449467e-08 -4.5189327e-08 -515.05877 0 Loop time of 0.77802 on 1 procs for 559 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.057233075 -515.058771759 -515.058771759 Force two-norm initial, final = 0.598862 1.41029e-10 Force max component initial, final = 0.535655 1.22338e-10 Final line search alpha, max atom move = 1 1.22338e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64851 | 0.64851 | 0.64851 | 0.0 | 83.35 Neigh | 0.034925 | 0.034925 | 0.034925 | 0.0 | 4.49 Comm | 0.023867 | 0.023867 | 0.023867 | 0.0 | 3.07 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.09 Other | | 0.06988 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25069 ave 25069 max 25069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25069 Ave neighs/atom = 216.112 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390649 -515.11044 -515.11044 -299.39312 185.87393 -167.96353 -916.08975 -515.11044 0 1390700 -515.11309 -515.11309 26.639433 17.444411 -43.026651 105.50054 -515.11309 0 1390800 -515.11317 -515.11317 -0.48872841 -3.0138335 0.17005033 1.377598 -515.11317 0 1390900 -515.11317 -515.11317 2.726661 0.48084242 4.3725165 3.3266241 -515.11317 0 1391000 -515.11317 -515.11317 -0.37028422 -0.2796941 -0.58524673 -0.24591181 -515.11317 0 1391100 -515.11317 -515.11317 -0.045155491 -0.072705953 -0.015286693 -0.047473829 -515.11317 0 1391200 -515.11317 -515.11317 -0.05069224 -0.14586383 0.0282135 -0.034426385 -515.11317 0 1391300 -515.11317 -515.11317 -0.0398869 -0.042757198 -0.059746127 -0.017157374 -515.11317 0 1391400 -515.11317 -515.11317 -0.04202019 -0.084859574 -0.028100093 -0.013100905 -515.11317 0 1391500 -515.11317 -515.11317 5.3872422e-05 0.00081034962 -0.0006130563 -3.5676051e-05 -515.11317 0 1391600 -515.11317 -515.11317 -0.0002027939 -0.00018123719 -0.00017506452 -0.00025207998 -515.11317 0 1391700 -515.11317 -515.11317 1.0893768e-07 1.2082108e-06 -6.4134684e-07 -2.4005096e-07 -515.11317 0 1391800 -515.11317 -515.11317 1.0394913e-08 1.9923002e-08 -1.9210258e-08 3.0471996e-08 -515.11317 0 1391900 -515.11317 -515.11317 4.7969553e-09 1.0263816e-08 -2.7756792e-10 4.404618e-09 -515.11317 0 1391989 -515.11317 -515.11317 -4.2588932e-09 -2.7810437e-09 -8.3613283e-09 -1.6343076e-09 -515.11317 0 Loop time of 1.8374 on 1 procs for 1340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.110441359 -515.113168684 -515.113168684 Force two-norm initial, final = 0.786062 7.35517e-12 Force max component initial, final = 0.725364 6.61941e-12 Final line search alpha, max atom move = 1 6.61941e-12 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5722 | 1.5722 | 1.5722 | 0.0 | 85.57 Neigh | 0.038137 | 0.038137 | 0.038137 | 0.0 | 2.08 Comm | 0.054501 | 0.054501 | 0.054501 | 0.0 | 2.97 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.02 Modify | 0.001617 | 0.001617 | 0.001617 | 0.0 | 0.09 Other | | 0.1706 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391989 -515.17716 -515.17716 -333.26693 250.78951 -142.93539 -1107.6549 -515.17716 0 1392000 -515.18025 -515.18025 13.125321 63.905183 -50.59604 26.066821 -515.18025 0 1392100 -515.18111 -515.18111 -1.7291522 -0.99446323 -4.0426487 -0.15034473 -515.18111 0 1392200 -515.18111 -515.18111 -0.58257763 -0.59554483 -0.67281214 -0.47937593 -515.18111 0 1392300 -515.18111 -515.18111 0.14995955 -0.15170057 0.10825591 0.49332333 -515.18111 0 1392400 -515.18111 -515.18111 -0.002636612 0.0081978186 -0.0010014211 -0.015106234 -515.18111 0 1392500 -515.18111 -515.18111 0.022198802 -0.014373732 0.027645639 0.053324499 -515.18111 0 1392600 -515.18111 -515.18111 -0.0020919154 -0.0032569299 -0.0023480789 -0.00067073727 -515.18111 0 1392700 -515.18111 -515.18111 0.00063373683 0.00086691979 0.00031300534 0.00072128536 -515.18111 0 1392784 -515.18111 -515.18111 -1.2114687e-07 -1.6138951e-07 -2.3896925e-07 3.6918165e-08 -515.18111 0 Loop time of 1.10099 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.177158836 -515.181112858 -515.181112858 Force two-norm initial, final = 0.944629 3.32082e-09 Force max component initial, final = 0.876837 8.26224e-10 Final line search alpha, max atom move = 1 8.26224e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93352 | 0.93352 | 0.93352 | 0.0 | 84.79 Neigh | 0.034084 | 0.034084 | 0.034084 | 0.0 | 3.10 Comm | 0.032528 | 0.032528 | 0.032528 | 0.0 | 2.95 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.09 Other | | 0.09967 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25069 ave 25069 max 25069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25069 Ave neighs/atom = 216.112 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392784 -515.2574 -515.2574 -448.33468 103.52852 -131.82847 -1316.7041 -515.2574 0 1392800 -515.26202 -515.26202 -32.185912 -19.73077 1.8796044 -78.70657 -515.26202 0 1392900 -515.26284 -515.26284 -7.1268308 -3.8863286 -37.829288 20.335124 -515.26284 0 1393000 -515.26286 -515.26286 -1.7171476 2.2034595 -3.7849185 -3.5699838 -515.26286 0 1393100 -515.26286 -515.26286 1.6728422 -0.6213817 2.642065 2.9978433 -515.26286 0 1393200 -515.26286 -515.26286 -0.18395073 -0.22198637 -0.16816093 -0.16170489 -515.26286 0 1393292 -515.26286 -515.26286 0.0013021098 0.036549723 -0.020634162 -0.012009232 -515.26286 0 Loop time of 0.759849 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.257397844 -515.262860538 -515.262860538 Force two-norm initial, final = 1.09396 3.48181e-05 Force max component initial, final = 1.04201 2.89106e-05 Final line search alpha, max atom move = 1 2.89106e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61687 | 0.61687 | 0.61687 | 0.0 | 81.18 Neigh | 0.052199 | 0.052199 | 0.052199 | 0.0 | 6.87 Comm | 0.023637 | 0.023637 | 0.023637 | 0.0 | 3.11 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.08 Other | | 0.06642 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393292 -515.35066 -515.35066 -456.38696 140.40293 -112.46972 -1397.0941 -515.35066 0 1393300 -515.35493 -515.35493 12.620372 616.61621 -233.16481 -345.59029 -515.35493 0 1393400 -515.35677 -515.35677 -34.274402 -18.7736 -53.722669 -30.326937 -515.35677 0 1393500 -515.3568 -515.3568 -0.39978592 -4.4999384 3.1819032 0.11867746 -515.3568 0 1393600 -515.3568 -515.3568 -1.6595981 -1.718026 -0.90899964 -2.3517688 -515.3568 0 1393700 -515.3568 -515.3568 0.035382105 0.011199293 0.082223678 0.012723343 -515.3568 0 1393800 -515.3568 -515.3568 -0.030684784 -0.025044655 -0.038524153 -0.028485545 -515.3568 0 1393831 -515.3568 -515.3568 -0.00071376743 0.0019036985 0.0010457555 -0.0050907563 -515.3568 0 Loop time of 0.809567 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.35065519 -515.356799806 -515.356799806 Force two-norm initial, final = 1.1605 4.38459e-06 Force max component initial, final = 1.10519 4.02747e-06 Final line search alpha, max atom move = 1 4.02747e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64052 | 0.64052 | 0.64052 | 0.0 | 79.12 Neigh | 0.072423 | 0.072423 | 0.072423 | 0.0 | 8.95 Comm | 0.026166 | 0.026166 | 0.026166 | 0.0 | 3.23 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.08 Other | | 0.0697 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 111 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393831 -515.45206 -515.45206 -427.13447 141.79684 -81.3047 -1341.8955 -515.45206 0 1393900 -515.45791 -515.45791 43.911516 -20.445927 91.636209 60.544264 -515.45791 0 1394000 -515.45797 -515.45797 0.72016066 -0.094387633 -0.63917564 2.8940453 -515.45797 0 1394100 -515.45797 -515.45797 0.012435012 -0.29807284 0.29842569 0.036952186 -515.45797 0 1394200 -515.45797 -515.45797 -0.021561599 0.051802847 -0.033946959 -0.082540685 -515.45797 0 1394256 -515.45797 -515.45797 0.16733573 0.060150252 0.044471045 0.3973859 -515.45797 0 Loop time of 0.638834 on 1 procs for 425 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.452064753 -515.457970053 -515.457970053 Force two-norm initial, final = 1.1173 0.000322366 Force max component initial, final = 1.06111 0.000314264 Final line search alpha, max atom move = 1 0.000314264 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51048 | 0.51048 | 0.51048 | 0.0 | 79.91 Neigh | 0.052115 | 0.052115 | 0.052115 | 0.0 | 8.16 Comm | 0.020422 | 0.020422 | 0.020422 | 0.0 | 3.20 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.08 Other | | 0.05519 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394256 -515.55391 -515.55391 -307.54175 254.35147 -13.113436 -1163.8633 -515.55391 0 1394300 -515.5583 -515.5583 -15.576047 -29.03567 70.057951 -87.750421 -515.5583 0 1394400 -515.55867 -515.55867 7.5518132 5.6021356 27.759522 -10.706218 -515.55867 0 1394500 -515.55868 -515.55868 0.52455017 -0.33481464 -1.2165646 3.1250297 -515.55868 0 1394600 -515.55868 -515.55868 -0.29588134 4.6135215 -4.0815267 -1.4196388 -515.55868 0 1394700 -515.55868 -515.55868 -0.058886383 -0.0097765684 -0.12198075 -0.044901827 -515.55868 0 1394800 -515.55868 -515.55868 0.0026699983 -0.047021583 0.034379746 0.020651832 -515.55868 0 1394900 -515.55868 -515.55868 0.0012919009 -0.030014788 0.059874828 -0.025984337 -515.55868 0 1394952 -515.55868 -515.55868 -0.024256183 -0.029416737 -0.0059090968 -0.037442715 -515.55868 0 Loop time of 1.00725 on 1 procs for 696 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.553913966 -515.558684903 -515.558684903 Force two-norm initial, final = 0.987789 4.36943e-05 Force max component initial, final = 0.919999 2.96015e-05 Final line search alpha, max atom move = 1 2.96015e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81722 | 0.81722 | 0.81722 | 0.0 | 81.13 Neigh | 0.071742 | 0.071742 | 0.071742 | 0.0 | 7.12 Comm | 0.031295 | 0.031295 | 0.031295 | 0.0 | 3.11 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.08 Other | | 0.08601 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394952 -515.64516 -515.64516 -287.83813 179.29709 -22.873581 -1019.9379 -515.64516 0 1395000 -515.64837 -515.64837 -19.53871 35.366572 23.390883 -117.37359 -515.64837 0 1395100 -515.64862 -515.64862 -5.3349153 7.694085 -5.5651036 -18.133727 -515.64862 0 1395200 -515.64862 -515.64862 1.0358969 1.0289823 0.80237209 1.2763363 -515.64862 0 1395300 -515.64862 -515.64862 -1.5068093 -2.1075291 -1.355501 -1.0573977 -515.64862 0 1395400 -515.64862 -515.64862 -0.11935036 -0.094483185 -0.048554732 -0.21501316 -515.64862 0 1395500 -515.64862 -515.64862 0.00013884096 -0.00061031284 0.0048576966 -0.0038308609 -515.64862 0 1395600 -515.64862 -515.64862 0.00091561326 0.0010679711 0.0015095096 0.00016935912 -515.64862 0 1395700 -515.64862 -515.64862 0.00029622166 0.00042659588 0.0004573517 4.7173922e-06 -515.64862 0 1395734 -515.64862 -515.64862 -1.1459385e-08 7.8518702e-08 -1.7368657e-07 6.078971e-08 -515.64862 0 Loop time of 1.09764 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.645158074 -515.648621621 -515.648621621 Force two-norm initial, final = 0.85719 6.37409e-10 Force max component initial, final = 0.806016 1.47083e-10 Final line search alpha, max atom move = 1 1.47083e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90325 | 0.90325 | 0.90325 | 0.0 | 82.29 Neigh | 0.06282 | 0.06282 | 0.06282 | 0.0 | 5.72 Comm | 0.033968 | 0.033968 | 0.033968 | 0.0 | 3.09 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.08 Other | | 0.09653 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25152 ave 25152 max 25152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25152 Ave neighs/atom = 216.828 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395734 -515.7144 -515.7144 -266.0023 41.465619 -46.84368 -792.62883 -515.7144 0 1395800 -515.71631 -515.71631 -9.8511652 -14.975972 -10.663548 -3.9139757 -515.71631 0 1395900 -515.71634 -515.71634 -2.7758012 -5.466595 -2.9957606 0.13495211 -515.71634 0 1396000 -515.71634 -515.71634 1.0164618 0.46194931 2.0428418 0.5445944 -515.71634 0 1396100 -515.71635 -515.71635 0.62264401 0.3040323 0.82215994 0.74173978 -515.71635 0 1396200 -515.71635 -515.71635 0.0010767502 0.00069783229 -0.013608742 0.016141161 -515.71635 0 1396207 -515.71635 -515.71635 -0.0018897328 0.0073494303 -0.0028351519 -0.010183477 -515.71635 0 Loop time of 0.689814 on 1 procs for 473 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.714398278 -515.716345201 -515.716345201 Force two-norm initial, final = 0.65584 1.20214e-05 Force max component initial, final = 0.626243 8.0464e-06 Final line search alpha, max atom move = 1 8.0464e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56223 | 0.56223 | 0.56223 | 0.0 | 81.50 Neigh | 0.045684 | 0.045684 | 0.045684 | 0.0 | 6.62 Comm | 0.0213 | 0.0213 | 0.0213 | 0.0 | 3.09 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.08 Other | | 0.0599 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396207 -515.753 -515.753 -115.54712 19.179334 28.43777 -394.25845 -515.753 0 1396300 -515.75351 -515.75351 -7.2519518 -11.193532 -0.57854808 -9.9837748 -515.75351 0 1396400 -515.75352 -515.75352 -0.99132336 -0.5313445 -1.0006659 -1.4419597 -515.75352 0 1396500 -515.75352 -515.75352 0.034665578 -0.47649784 0.85318151 -0.27268693 -515.75352 0 1396600 -515.75352 -515.75352 0.048011151 0.027477857 0.069553375 0.047002221 -515.75352 0 1396700 -515.75352 -515.75352 7.5031628e-06 3.1736367e-06 2.6052459e-07 1.9075327e-05 -515.75352 0 1396800 -515.75352 -515.75352 -2.4145505e-09 -1.424011e-08 8.7447354e-10 6.1219847e-09 -515.75352 0 1396900 -515.75352 -515.75352 -1.9198431e-09 -1.9891653e-09 -4.5157809e-10 -3.3187858e-09 -515.75352 0 1396922 -515.75352 -515.75352 -5.7725425e-09 -4.358369e-09 -1.0683673e-08 -2.2755854e-09 -515.75352 0 Loop time of 0.989424 on 1 procs for 715 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.753004096 -515.753520934 -515.753520934 Force two-norm initial, final = 0.326854 1.11993e-11 Force max component initial, final = 0.311438 8.4386e-12 Final line search alpha, max atom move = 1 8.4386e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83976 | 0.83976 | 0.83976 | 0.0 | 84.87 Neigh | 0.027272 | 0.027272 | 0.027272 | 0.0 | 2.76 Comm | 0.029347 | 0.029347 | 0.029347 | 0.0 | 2.97 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.09 Other | | 0.09194 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396922 -515.75738 -515.75738 58.695333 4.8915047 113.26158 57.932918 -515.75738 0 1397000 -515.75744 -515.75744 0.13655707 1.484375 2.8431709 -3.9178747 -515.75744 0 1397100 -515.75744 -515.75744 -0.39503351 -1.3614404 3.4507565 -3.2744166 -515.75744 0 1397200 -515.75744 -515.75744 0.3694233 0.75266534 0.13841773 0.21718683 -515.75744 0 1397300 -515.75744 -515.75744 -0.0021709991 -0.0062961393 0.0075635959 -0.0077804539 -515.75744 0 1397400 -515.75744 -515.75744 -0.00039766912 -0.00091897533 -0.00033639592 6.2363877e-05 -515.75744 0 1397500 -515.75744 -515.75744 -2.5661844e-08 5.9394576e-08 3.3587488e-07 -4.7225499e-07 -515.75744 0 1397600 -515.75744 -515.75744 5.7640164e-08 3.5001044e-09 1.0214721e-07 6.727318e-08 -515.75744 0 1397700 -515.75744 -515.75744 1.4119777e-08 7.1324343e-09 8.788531e-09 2.6438364e-08 -515.75744 0 1397754 -515.75744 -515.75744 9.4340517e-09 2.3762922e-09 1.6503339e-08 9.4225234e-09 -515.75744 0 Loop time of 1.11925 on 1 procs for 832 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.757383802 -515.75744497 -515.75744497 Force two-norm initial, final = 0.106496 1.56566e-11 Force max component initial, final = 0.0894616 1.30353e-11 Final line search alpha, max atom move = 1 1.30353e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97604 | 0.97604 | 0.97604 | 0.0 | 87.20 Neigh | 0.0062633 | 0.0062633 | 0.0062633 | 0.0 | 0.56 Comm | 0.032141 | 0.032141 | 0.032141 | 0.0 | 2.87 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.09 Other | | 0.1036 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397754 -515.72871 -515.72871 148.37787 -109.63175 176.24046 378.52488 -515.72871 0 1397800 -515.72932 -515.72932 -10.214004 -10.37442 -3.2639596 -17.003634 -515.72932 0 1397900 -515.72934 -515.72934 -0.52293712 -0.56948459 0.75023894 -1.7495657 -515.72934 0 1398000 -515.72934 -515.72934 0.083888995 0.73971128 0.19313288 -0.68117717 -515.72934 0 1398100 -515.72934 -515.72934 -0.10060234 -0.064955279 0.16597204 -0.40282378 -515.72934 0 1398200 -515.72934 -515.72934 0.0054129069 0.014259966 0.012715031 -0.010736276 -515.72934 0 1398300 -515.72934 -515.72934 -4.515707e-05 -0.00093333926 0.0054480306 -0.0046501626 -515.72934 0 1398400 -515.72934 -515.72934 -0.00010395003 0.00065719287 -0.00057472311 -0.00039431984 -515.72934 0 1398500 -515.72934 -515.72934 -2.1861134e-07 2.4788199e-06 2.1855655e-06 -5.3202194e-06 -515.72934 0 1398600 -515.72934 -515.72934 -3.7206832e-08 -5.6617038e-08 -1.4261971e-08 -4.0741486e-08 -515.72934 0 1398613 -515.72934 -515.72934 4.2797673e-08 9.109292e-08 1.5014237e-08 2.2285863e-08 -515.72934 0 Loop time of 1.15338 on 1 procs for 859 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.728709984 -515.729335907 -515.729335907 Force two-norm initial, final = 0.360442 7.54065e-11 Force max component initial, final = 0.298995 7.19683e-11 Final line search alpha, max atom move = 1 7.19683e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98866 | 0.98866 | 0.98866 | 0.0 | 85.72 Neigh | 0.025373 | 0.025373 | 0.025373 | 0.0 | 2.20 Comm | 0.033747 | 0.033747 | 0.033747 | 0.0 | 2.93 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.09 Other | | 0.1044 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398613 -515.67382 -515.67382 136.29817 -340.13709 163.01762 586.01399 -515.67382 0 1398700 -515.67532 -515.67532 -6.9067482 -29.189251 33.119145 -24.650138 -515.67532 0 1398800 -515.67533 -515.67533 -0.036059244 0.25323198 -0.11114695 -0.25026276 -515.67533 0 1398900 -515.67533 -515.67533 -0.022189178 0.067517142 -0.11883376 -0.015250918 -515.67533 0 1399000 -515.67533 -515.67533 0.0018035733 0.0067296223 -0.00080125379 -0.00051764854 -515.67533 0 1399100 -515.67533 -515.67533 8.2616098e-06 7.1775569e-06 -1.7860916e-05 3.5468188e-05 -515.67533 0 1399200 -515.67533 -515.67533 4.128417e-09 -3.3674231e-08 3.3059985e-08 1.2999497e-08 -515.67533 0 1399244 -515.67533 -515.67533 -1.5963668e-08 -4.5503958e-08 1.6005541e-08 -1.8392588e-08 -515.67533 0 Loop time of 0.861774 on 1 procs for 631 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673820079 -515.675333025 -515.675333025 Force two-norm initial, final = 0.581053 4.12954e-11 Force max component initial, final = 0.462939 3.59579e-11 Final line search alpha, max atom move = 1 3.59579e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72823 | 0.72823 | 0.72823 | 0.0 | 84.50 Neigh | 0.029908 | 0.029908 | 0.029908 | 0.0 | 3.47 Comm | 0.025939 | 0.025939 | 0.025939 | 0.0 | 3.01 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.08 Other | | 0.07683 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399244 -515.60217 -515.60217 116.18163 -533.74996 123.53737 758.75748 -515.60217 0 1399300 -515.60453 -515.60453 -13.300562 -8.9514559 -9.9636617 -20.986569 -515.60453 0 1399400 -515.60456 -515.60456 0.24988876 3.7008041 -3.540074 0.58893617 -515.60456 0 1399500 -515.60456 -515.60456 -0.23024885 0.07208778 -1.6996303 0.93679594 -515.60456 0 1399600 -515.60456 -515.60456 -0.41449465 2.6262803 -1.1871736 -2.6825907 -515.60456 0 1399700 -515.60456 -515.60456 0.0044063085 0.0088847725 0.008936628 -0.0046024749 -515.60456 0 1399800 -515.60456 -515.60456 0.00021167858 0.00010440054 8.5237766e-05 0.00044539745 -515.60456 0 1399900 -515.60456 -515.60456 -5.6225273e-08 1.9828984e-07 -5.1412284e-07 1.4715718e-07 -515.60456 0 1400000 -515.60456 -515.60456 -1.0059347e-07 -1.2927556e-07 -1.1150588e-07 -6.0998955e-08 -515.60456 0 1400074 -515.60456 -515.60456 6.1962239e-10 1.6443909e-09 -8.213041e-10 1.0357804e-09 -515.60456 0 Loop time of 1.11913 on 1 procs for 830 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.602173739 -515.604556749 -515.604556749 Force two-norm initial, final = 0.77488 2.29144e-12 Force max component initial, final = 0.599465 1.29964e-12 Final line search alpha, max atom move = 1 1.29964e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95411 | 0.95411 | 0.95411 | 0.0 | 85.25 Neigh | 0.030225 | 0.030225 | 0.030225 | 0.0 | 2.70 Comm | 0.032892 | 0.032892 | 0.032892 | 0.0 | 2.94 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.09 Other | | 0.1007 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400074 -515.66839 -515.66839 -135.14418 22.40133 233.91814 -661.75202 -515.66839 0 1400100 -515.66986 -515.66986 4.9496831 24.653737 -11.425114 1.6204259 -515.66986 0 1400200 -515.66998 -515.66998 -5.3255973 -13.584234 -5.2371802 2.8446221 -515.66998 0 1400300 -515.66998 -515.66998 1.1605568 2.643707 2.5194314 -1.6814681 -515.66998 0 1400400 -515.66998 -515.66998 0.3384225 0.6983383 -0.15165707 0.46858626 -515.66998 0 1400500 -515.66998 -515.66998 -0.053920443 0.076502496 0.0051022962 -0.24336612 -515.66998 0 1400539 -515.66998 -515.66998 -0.00022494498 0.0018146631 -0.0013713257 -0.0011181723 -515.66998 0 Loop time of 0.662388 on 1 procs for 465 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.668394556 -515.669982749 -515.669982749 Force two-norm initial, final = 0.583075 2.49218e-06 Force max component initial, final = 0.522883 1.43367e-06 Final line search alpha, max atom move = 1 1.43367e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5538 | 0.5538 | 0.5538 | 0.0 | 83.61 Neigh | 0.028376 | 0.028376 | 0.028376 | 0.0 | 4.28 Comm | 0.020124 | 0.020124 | 0.020124 | 0.0 | 3.04 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.08 Other | | 0.05936 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400539 -515.59317 -515.59317 169.6818 -485.66509 186.39839 808.31211 -515.59317 0 1400600 -515.59566 -515.59566 -1.5873393 -38.256239 42.774202 -9.2799812 -515.59566 0 1400700 -515.59569 -515.59569 -0.32259246 0.0023104636 -0.40248257 -0.56760528 -515.59569 0 1400800 -515.59569 -515.59569 0.29511027 0.34301339 0.34720463 0.19511279 -515.59569 0 1400900 -515.59569 -515.59569 0.0007163991 -0.019137796 -0.010710797 0.03199779 -515.59569 0 1401000 -515.59569 -515.59569 4.0477143e-05 2.0313703e-05 6.1017526e-05 4.0100199e-05 -515.59569 0 1401100 -515.59569 -515.59569 -3.3473839e-08 -5.1018411e-08 -1.5847641e-08 -3.3555465e-08 -515.59569 0 1401188 -515.59569 -515.59569 -1.1681847e-09 -8.8508064e-10 -2.1116219e-09 -5.0785164e-10 -515.59569 0 Loop time of 0.936521 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.593171021 -515.595691695 -515.595691695 Force two-norm initial, final = 0.795644 3.96904e-12 Force max component initial, final = 0.638614 1.66838e-12 Final line search alpha, max atom move = 1 1.66838e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79146 | 0.79146 | 0.79146 | 0.0 | 84.51 Neigh | 0.031149 | 0.031149 | 0.031149 | 0.0 | 3.33 Comm | 0.027854 | 0.027854 | 0.027854 | 0.0 | 2.97 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.08 Other | | 0.08513 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401188 -515.51661 -515.51661 244.2408 -369.64288 208.66656 893.69872 -515.51661 0 1401200 -515.51896 -515.51896 -72.694271 -82.777649 -69.65605 -65.649113 -515.51896 0 1401300 -515.51941 -515.51941 2.3165281 4.0585462 5.229171 -2.3381328 -515.51941 0 1401400 -515.51942 -515.51942 0.10528165 -0.56119055 0.75194596 0.12508953 -515.51942 0 1401500 -515.51942 -515.51942 0.53078867 0.8461708 0.31152748 0.43466773 -515.51942 0 1401600 -515.51942 -515.51942 0.009770163 0.0050199573 0.067089792 -0.04279926 -515.51942 0 1401700 -515.51942 -515.51942 -0.00056985188 0.00075534746 -0.0012103053 -0.0012545978 -515.51942 0 1401800 -515.51942 -515.51942 -0.0019064347 -0.00049580856 -0.0034514566 -0.0017720389 -515.51942 0 1401857 -515.51942 -515.51942 -0.00020153571 -0.00011474573 -0.00021214654 -0.00027771487 -515.51942 0 Loop time of 0.935259 on 1 procs for 669 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.516608323 -515.519418212 -515.519418212 Force two-norm initial, final = 0.82036 3.69706e-07 Force max component initial, final = 0.706174 2.19422e-07 Final line search alpha, max atom move = 1 2.19422e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78228 | 0.78228 | 0.78228 | 0.0 | 83.64 Neigh | 0.040436 | 0.040436 | 0.040436 | 0.0 | 4.32 Comm | 0.028068 | 0.028068 | 0.028068 | 0.0 | 3.00 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.08 Other | | 0.08356 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25098 ave 25098 max 25098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25098 Ave neighs/atom = 216.362 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401857 -515.44518 -515.44518 199.43466 -404.34732 139.29576 863.35555 -515.44518 0 1401900 -515.44754 -515.44754 -7.8524505 -20.397663 1.5147118 -4.6744003 -515.44754 0 1402000 -515.44764 -515.44764 -0.83650594 -1.9463218 -0.81658832 0.25339234 -515.44764 0 1402100 -515.44764 -515.44764 0.032401514 1.1741601 1.2806626 -2.3576181 -515.44764 0 1402200 -515.44764 -515.44764 -0.5634357 -1.7239103 0.090916257 -0.057313054 -515.44764 0 1402300 -515.44764 -515.44764 -0.20004137 -0.23339491 -0.2340072 -0.13272199 -515.44764 0 1402330 -515.44764 -515.44764 0.064762975 0.058837949 0.059496162 0.075954813 -515.44764 0 Loop time of 0.675085 on 1 procs for 473 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.445178376 -515.447637751 -515.447637751 Force two-norm initial, final = 0.795378 9.41269e-05 Force max component initial, final = 0.682332 6.0022e-05 Final line search alpha, max atom move = 1 6.0022e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55643 | 0.55643 | 0.55643 | 0.0 | 82.42 Neigh | 0.038625 | 0.038625 | 0.038625 | 0.0 | 5.72 Comm | 0.020497 | 0.020497 | 0.020497 | 0.0 | 3.04 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.08 Other | | 0.05888 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25085 ave 25085 max 25085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25085 Ave neighs/atom = 216.25 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402330 -515.38178 -515.38178 185.51691 -358.83518 127.406 787.97991 -515.38178 0 1402400 -515.38369 -515.38369 8.3597784 15.996697 5.6746653 3.4079726 -515.38369 0 1402500 -515.38371 -515.38371 -3.6319208 -3.9495591 -0.49132587 -6.4548774 -515.38371 0 1402600 -515.38371 -515.38371 0.13802297 1.3641927 -1.2622081 0.31208424 -515.38371 0 1402700 -515.38371 -515.38371 0.00069110079 -0.0028300516 0.0023652298 0.0025381241 -515.38371 0 1402800 -515.38371 -515.38371 7.7181006e-05 0.001298775 -0.001139327 7.2094958e-05 -515.38371 0 1402900 -515.38371 -515.38371 1.2467709e-05 1.9012219e-05 1.6616302e-05 1.7746068e-06 -515.38371 0 1403000 -515.38371 -515.38371 -2.9251864e-09 7.5479506e-09 4.4917897e-09 -2.08153e-08 -515.38371 0 1403076 -515.38371 -515.38371 -1.6699389e-09 5.1507595e-08 -6.9812138e-08 1.3294726e-08 -515.38371 0 Loop time of 1.03047 on 1 procs for 746 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.381784455 -515.383706991 -515.383706991 Force two-norm initial, final = 0.71993 7.17886e-11 Force max component initial, final = 0.622865 5.51896e-11 Final line search alpha, max atom move = 1 5.51896e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86525 | 0.86525 | 0.86525 | 0.0 | 83.97 Neigh | 0.041011 | 0.041011 | 0.041011 | 0.0 | 3.98 Comm | 0.030868 | 0.030868 | 0.030868 | 0.0 | 3.00 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.09 Other | | 0.09219 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403076 -515.3298 -515.3298 195.55118 -217.13849 122.57759 681.21444 -515.3298 0 1403100 -515.33097 -515.33097 -155.34486 -237.47122 -46.385648 -182.1777 -515.33097 0 1403200 -515.33112 -515.33112 -4.8859667 -5.0376297 -4.1432588 -5.4770116 -515.33112 0 1403300 -515.33112 -515.33112 0.60381905 0.015934053 1.080683 0.71484011 -515.33112 0 1403400 -515.33112 -515.33112 -0.36056932 0.52298755 -0.73824719 -0.86644831 -515.33112 0 1403500 -515.33112 -515.33112 0.20275736 0.15059806 0.28837849 0.16929554 -515.33112 0 1403548 -515.33112 -515.33112 0.001206613 0.0066727668 -0.017828884 0.014775956 -515.33112 0 Loop time of 0.685641 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.329795298 -515.331116998 -515.331116998 Force two-norm initial, final = 0.595766 1.91424e-05 Force max component initial, final = 0.538559 1.4097e-05 Final line search alpha, max atom move = 1 1.4097e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56279 | 0.56279 | 0.56279 | 0.0 | 82.08 Neigh | 0.040087 | 0.040087 | 0.040087 | 0.0 | 5.85 Comm | 0.0214 | 0.0214 | 0.0214 | 0.0 | 3.12 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.08 Other | | 0.06068 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403548 -515.29147 -515.29147 197.69255 -79.272613 124.93725 547.41303 -515.29147 0 1403600 -515.2922 -515.2922 -2.0628027 -3.0397112 -4.5498486 1.4011517 -515.2922 0 1403700 -515.29223 -515.29223 -3.9333454 3.2447711 -12.702551 -2.3422561 -515.29223 0 1403800 -515.29223 -515.29223 0.1964307 0.9139102 -0.066692017 -0.25792608 -515.29223 0 1403900 -515.29223 -515.29223 0.070429775 -0.1708745 -0.097333732 0.47949755 -515.29223 0 1403920 -515.29223 -515.29223 -0.015736777 -0.0093796386 0.087473836 -0.12530453 -515.29223 0 Loop time of 0.537998 on 1 procs for 372 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.291472806 -515.292227213 -515.292227213 Force two-norm initial, final = 0.463326 0.00018208 Force max component initial, final = 0.432847 9.90782e-05 Final line search alpha, max atom move = 1 9.90782e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44777 | 0.44777 | 0.44777 | 0.0 | 83.23 Neigh | 0.025543 | 0.025543 | 0.025543 | 0.0 | 4.75 Comm | 0.016155 | 0.016155 | 0.016155 | 0.0 | 3.00 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.08 Other | | 0.048 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403920 -515.26807 -515.26807 202.47485 68.748206 135.94224 402.73411 -515.26807 0 1404000 -515.26839 -515.26839 4.2424837 12.742528 1.1675268 -1.182604 -515.26839 0 1404100 -515.26839 -515.26839 0.082124788 0.54588011 -1.3827437 1.0832379 -515.26839 0 1404200 -515.26839 -515.26839 -0.22831814 -0.21589225 -0.1446907 -0.32437148 -515.26839 0 1404300 -515.26839 -515.26839 5.6716388e-05 0.0014210189 0.0014896016 -0.0027404714 -515.26839 0 1404400 -515.26839 -515.26839 2.7876763e-05 5.0514617e-05 4.9315591e-05 -1.6199917e-05 -515.26839 0 1404500 -515.26839 -515.26839 -2.042027e-08 8.746624e-08 -1.6507798e-07 1.6350929e-08 -515.26839 0 1404600 -515.26839 -515.26839 -2.0103662e-08 -3.1451133e-08 -1.9334313e-08 -9.5255393e-09 -515.26839 0 1404646 -515.26839 -515.26839 7.4996887e-09 9.2757188e-09 6.2276653e-09 6.9956818e-09 -515.26839 0 Loop time of 0.995828 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.268065981 -515.268394419 -515.268394419 Force two-norm initial, final = 0.347626 1.07234e-11 Force max component initial, final = 0.318496 7.33655e-12 Final line search alpha, max atom move = 1 7.33655e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84825 | 0.84825 | 0.84825 | 0.0 | 85.18 Neigh | 0.027433 | 0.027433 | 0.027433 | 0.0 | 2.75 Comm | 0.029236 | 0.029236 | 0.029236 | 0.0 | 2.94 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.08 Other | | 0.08988 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404646 -515.26007 -515.26007 132.53123 114.08083 50.820363 232.6925 -515.26007 0 1404700 -515.26013 -515.26013 -8.6748853 -19.91748 2.213041 -8.3202173 -515.26013 0 1404800 -515.26014 -515.26014 -0.1458701 -0.086096515 -0.096988996 -0.25452479 -515.26014 0 1404900 -515.26014 -515.26014 -0.35303165 -0.2933966 -0.39104993 -0.37464842 -515.26014 0 1405000 -515.26014 -515.26014 0.0021275409 0.0091391006 0.001804641 -0.0045611188 -515.26014 0 1405053 -515.26014 -515.26014 -0.014084966 -0.11298247 -0.043824254 0.11455182 -515.26014 0 Loop time of 0.575967 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.260065516 -515.260136054 -515.260136054 Force two-norm initial, final = 0.210273 0.000132518 Force max component initial, final = 0.184047 9.06062e-05 Final line search alpha, max atom move = 1 9.06062e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48389 | 0.48389 | 0.48389 | 0.0 | 84.01 Neigh | 0.023542 | 0.023542 | 0.023542 | 0.0 | 4.09 Comm | 0.016985 | 0.016985 | 0.016985 | 0.0 | 2.95 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.09 Other | | 0.05096 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25059 ave 25059 max 25059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25059 Ave neighs/atom = 216.026 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405053 -515.26728 -515.26728 71.040478 159.90805 -30.069524 83.282905 -515.26728 0 1405100 -515.26734 -515.26734 0.87101502 0.91987372 0.94986375 0.74330759 -515.26734 0 1405200 -515.26734 -515.26734 -0.26772736 -0.21458529 -0.1465455 -0.44205129 -515.26734 0 1405300 -515.26734 -515.26734 -0.00087872645 -0.0092278776 -0.014039413 0.020631111 -515.26734 0 1405309 -515.26734 -515.26734 0.0175414 0.019366236 0.0061613349 0.027096628 -515.26734 0 Loop time of 0.340066 on 1 procs for 256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.267276483 -515.267343224 -515.267343224 Force two-norm initial, final = 0.151226 2.68317e-05 Force max component initial, final = 0.12649 2.14341e-05 Final line search alpha, max atom move = 1 2.14341e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29529 | 0.29529 | 0.29529 | 0.0 | 86.83 Neigh | 0.004003 | 0.004003 | 0.004003 | 0.0 | 1.18 Comm | 0.0096464 | 0.0096464 | 0.0096464 | 0.0 | 2.84 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.09 Other | | 0.03076 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405309 -515.2886 -515.2886 34.115978 243.4997 -43.126542 -98.025219 -515.2886 0 1405400 -515.2889 -515.2889 -3.2476841 -1.4423611 -9.601128 1.3004367 -515.2889 0 1405500 -515.2889 -515.2889 0.10291144 0.057929451 -0.28469873 0.53550361 -515.2889 0 1405600 -515.2889 -515.2889 -0.1963593 -0.38398169 -0.40554945 0.20045324 -515.2889 0 1405700 -515.2889 -515.2889 -0.0098855669 -0.042335156 0.017024967 -0.0043465117 -515.2889 0 1405800 -515.2889 -515.2889 -0.00012114947 -1.0029777e-05 -0.00019597271 -0.00015744593 -515.2889 0 1405900 -515.2889 -515.2889 1.1000136e-07 -7.1968672e-08 4.4875064e-08 3.570977e-07 -515.2889 0 1405947 -515.2889 -515.2889 2.8034554e-07 4.6081794e-07 1.748448e-07 2.0537388e-07 -515.2889 0 Loop time of 0.869375 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.28860247 -515.288904518 -515.288904518 Force two-norm initial, final = 0.228574 4.23409e-10 Force max component initial, final = 0.192619 3.64495e-10 Final line search alpha, max atom move = 1 3.64495e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7517 | 0.7517 | 0.7517 | 0.0 | 86.46 Neigh | 0.011281 | 0.011281 | 0.011281 | 0.0 | 1.30 Comm | 0.025149 | 0.025149 | 0.025149 | 0.0 | 2.89 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.09 Other | | 0.08032 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405947 -515.32296 -515.32296 -73.023892 207.36195 -68.377532 -358.05609 -515.32296 0 1406000 -515.32384 -515.32384 -32.612689 -30.625998 -76.63612 9.4240495 -515.32384 0 1406100 -515.3239 -515.3239 -4.1867051 -8.4918129 -1.2302742 -2.8380282 -515.3239 0 1406200 -515.32391 -515.32391 -1.2554548 -1.9676326 -0.17319343 -1.6255383 -515.32391 0 1406300 -515.32391 -515.32391 -0.21206945 -1.9383919 1.2095505 0.092633082 -515.32391 0 1406400 -515.32391 -515.32391 -0.048598949 -0.17051583 0.037074307 -0.012355321 -515.32391 0 1406500 -515.32391 -515.32391 -0.019904127 -0.044176192 -0.01034844 -0.0051877476 -515.32391 0 1406600 -515.32391 -515.32391 -0.013321606 -0.017443717 -0.0095320351 -0.012989065 -515.32391 0 1406700 -515.32391 -515.32391 0.00026927455 -0.0018919393 0.0022629814 0.00043678155 -515.32391 0 1406800 -515.32391 -515.32391 2.5371388e-05 0.00026627406 0.00011367099 -0.00030383088 -515.32391 0 1406900 -515.32391 -515.32391 1.4018382e-07 1.9974603e-07 2.8868756e-07 -6.7882132e-08 -515.32391 0 1407000 -515.32391 -515.32391 -3.796391e-09 -2.0801254e-09 -1.1144156e-08 1.8351085e-09 -515.32391 0 1407046 -515.32391 -515.32391 -1.1877389e-09 7.8124132e-09 1.361809e-10 -1.1511811e-08 -515.32391 0 Loop time of 1.50785 on 1 procs for 1099 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.322956937 -515.323913329 -515.323913329 Force two-norm initial, final = 0.358919 1.11387e-11 Force max component initial, final = 0.283236 9.10674e-12 Final line search alpha, max atom move = 1 9.10674e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2643 | 1.2643 | 1.2643 | 0.0 | 83.85 Neigh | 0.064236 | 0.064236 | 0.064236 | 0.0 | 4.26 Comm | 0.044906 | 0.044906 | 0.044906 | 0.0 | 2.98 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.09 Other | | 0.1329 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 96 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407046 -515.36983 -515.36983 -151.61059 231.38861 -63.930463 -622.28992 -515.36983 0 1407100 -515.37144 -515.37144 -1.0454244 10.694519 10.087411 -23.918203 -515.37144 0 1407200 -515.37154 -515.37154 -7.4369598 -10.006672 -9.3646514 -2.9395554 -515.37154 0 1407300 -515.37154 -515.37154 -0.54897381 -2.4841416 0.037581459 0.79963872 -515.37154 0 1407400 -515.37154 -515.37154 -0.18778191 -0.1935487 0.2987279 -0.66852492 -515.37154 0 1407500 -515.37154 -515.37154 -0.069595546 -0.26598422 -0.34532896 0.40252655 -515.37154 0 1407600 -515.37154 -515.37154 -0.00020477041 -0.00066422731 0.00019709377 -0.00014717768 -515.37154 0 1407677 -515.37154 -515.37154 1.0618729e-05 1.6061993e-05 1.7216902e-05 -1.4227076e-06 -515.37154 0 Loop time of 0.924812 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.369826216 -515.371544687 -515.371544687 Force two-norm initial, final = 0.556191 7.84942e-08 Force max component initial, final = 0.492201 1.50981e-08 Final line search alpha, max atom move = 1 1.50981e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74946 | 0.74946 | 0.74946 | 0.0 | 81.04 Neigh | 0.066655 | 0.066655 | 0.066655 | 0.0 | 7.21 Comm | 0.028814 | 0.028814 | 0.028814 | 0.0 | 3.12 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.08 Other | | 0.079 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407677 -515.42718 -515.42718 -170.39932 326.71607 -118.84042 -719.07362 -515.42718 0 1407700 -515.4293 -515.4293 -113.24286 46.285783 -279.89589 -106.11848 -515.4293 0 1407800 -515.42951 -515.42951 2.0062214 1.3063883 1.4428746 3.2694013 -515.42951 0 1407900 -515.42951 -515.42951 -0.71434753 -1.2574943 -1.2110118 0.32546354 -515.42951 0 1408000 -515.42951 -515.42951 0.21728657 -0.066115241 0.080340503 0.63763446 -515.42951 0 1408100 -515.42951 -515.42951 0.0045997654 -0.013834562 0.0087970095 0.018836848 -515.42951 0 1408200 -515.42951 -515.42951 -0.00070003724 -0.00094863142 -0.00061904751 -0.0005324328 -515.42951 0 1408300 -515.42951 -515.42951 1.3272133e-05 1.0914916e-05 3.3789671e-05 -4.8881889e-06 -515.42951 0 1408400 -515.42951 -515.42951 2.8447354e-07 4.504938e-07 1.4091854e-06 -1.0062586e-06 -515.42951 0 1408500 -515.42951 -515.42951 -7.6949122e-09 -4.5297983e-09 -2.1692611e-08 3.1376727e-09 -515.42951 0 1408600 -515.42951 -515.42951 1.1356911e-08 1.5273252e-08 6.4169806e-09 1.2380501e-08 -515.42951 0 1408629 -515.42951 -515.42951 -3.1692345e-10 -1.2962906e-11 5.8593738e-10 -1.5237448e-09 -515.42951 0 Loop time of 1.36011 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.427176928 -515.429513586 -515.429513586 Force two-norm initial, final = 0.663762 1.84231e-12 Force max component initial, final = 0.568637 1.20509e-12 Final line search alpha, max atom move = 1 1.20509e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1533 | 1.1533 | 1.1533 | 0.0 | 84.80 Neigh | 0.043097 | 0.043097 | 0.043097 | 0.0 | 3.17 Comm | 0.040107 | 0.040107 | 0.040107 | 0.0 | 2.95 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.08 Other | | 0.1222 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25156 ave 25156 max 25156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25156 Ave neighs/atom = 216.862 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408629 -515.49221 -515.49221 -256.13717 271.64912 -241.72497 -798.33565 -515.49221 0 1408700 -515.49502 -515.49502 11.915718 53.619799 6.8341887 -24.706833 -515.49502 0 1408800 -515.49507 -515.49507 0.52313219 -0.098066682 -0.40526504 2.0727283 -515.49507 0 1408900 -515.49508 -515.49508 0.76367709 1.4375197 0.35949466 0.49401691 -515.49508 0 1409000 -515.49508 -515.49508 -0.39495328 0.10342716 0.19377618 -1.4820632 -515.49508 0 1409100 -515.49508 -515.49508 0.017258173 0.012882409 0.023685884 0.015206225 -515.49508 0 1409200 -515.49508 -515.49508 -0.0012577415 0.0019674713 -0.0038355918 -0.001905104 -515.49508 0 1409300 -515.49508 -515.49508 -0.00034063023 -0.0016505226 -7.2380715e-05 0.0007010126 -515.49508 0 1409400 -515.49508 -515.49508 -2.1975359e-06 -1.7358222e-06 -2.7874664e-06 -2.0693192e-06 -515.49508 0 1409500 -515.49508 -515.49508 -4.473214e-09 -9.194659e-09 -1.1663908e-08 7.4389249e-09 -515.49508 0 1409598 -515.49508 -515.49508 1.4115612e-10 7.623168e-11 2.4662158e-09 -2.1189791e-09 -515.49508 0 Loop time of 1.35185 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.492211142 -515.495075207 -515.495075207 Force two-norm initial, final = 0.729449 3.416e-12 Force max component initial, final = 0.631181 1.94948e-12 Final line search alpha, max atom move = 1 1.94948e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1517 | 1.1517 | 1.1517 | 0.0 | 85.20 Neigh | 0.039125 | 0.039125 | 0.039125 | 0.0 | 2.89 Comm | 0.039592 | 0.039592 | 0.039592 | 0.0 | 2.93 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.08 Other | | 0.1201 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409598 -515.56066 -515.56066 -226.79817 338.90284 -237.15146 -782.14588 -515.56066 0 1409600 -515.56082 -515.56082 -131.11641 -228.08298 -159.20525 -6.0610072 -515.56082 0 1409700 -515.56343 -515.56343 -2.0421443 0.054075937 3.1066967 -9.2872056 -515.56343 0 1409800 -515.56344 -515.56344 -3.0226598 -6.4328987 -1.0115844 -1.6234963 -515.56344 0 1409900 -515.56344 -515.56344 0.080270582 0.26817195 0.34214603 -0.36950624 -515.56344 0 1410000 -515.56344 -515.56344 0.024170627 0.10336935 0.030508472 -0.06136594 -515.56344 0 1410100 -515.56344 -515.56344 0.067340434 0.058782606 0.10649364 0.036745058 -515.56344 0 1410200 -515.56344 -515.56344 0.02163977 0.036833919 -0.022438378 0.05052377 -515.56344 0 1410300 -515.56344 -515.56344 0.010214743 0.0087773703 0.0076651228 0.014201736 -515.56344 0 1410400 -515.56344 -515.56344 -3.9325218e-05 -0.0001336518 9.5036381e-05 -7.9360231e-05 -515.56344 0 1410442 -515.56344 -515.56344 -9.4768732e-10 -9.4314853e-07 -1.4495344e-06 2.3898399e-06 -515.56344 0 Loop time of 1.19066 on 1 procs for 844 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.560655838 -515.563438201 -515.563438201 Force two-norm initial, final = 0.733726 2.35722e-09 Force max component initial, final = 0.618212 1.88912e-09 Final line search alpha, max atom move = 1 1.88912e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0105 | 1.0105 | 1.0105 | 0.0 | 84.87 Neigh | 0.037271 | 0.037271 | 0.037271 | 0.0 | 3.13 Comm | 0.034897 | 0.034897 | 0.034897 | 0.0 | 2.93 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.08 Other | | 0.1068 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410442 -515.62546 -515.62546 -159.41986 397.55664 -219.18841 -656.62783 -515.62546 0 1410500 -515.62749 -515.62749 -27.709371 -78.141874 33.966735 -38.952975 -515.62749 0 1410600 -515.62755 -515.62755 -1.9400681 0.27011813 -3.0973059 -2.9930165 -515.62755 0 1410700 -515.62756 -515.62756 -4.7320995 -11.431469 3.4171865 -6.1820156 -515.62756 0 1410800 -515.62756 -515.62756 -0.11987875 -0.27318325 -0.04662333 -0.039829664 -515.62756 0 1410900 -515.62756 -515.62756 0.0037207559 0.036341915 0.023020941 -0.048200589 -515.62756 0 1411000 -515.62756 -515.62756 0.04750713 0.082835594 0.0050966352 0.054589161 -515.62756 0 1411100 -515.62756 -515.62756 -7.5354897e-05 -6.1570297e-06 -0.0027229635 0.0025030559 -515.62756 0 1411200 -515.62756 -515.62756 7.7096964e-05 5.7279149e-05 9.9757209e-05 7.4254534e-05 -515.62756 0 1411300 -515.62756 -515.62756 -3.3165748e-08 -4.7020512e-09 -1.4021479e-08 -8.0773713e-08 -515.62756 0 1411322 -515.62756 -515.62756 -5.6729061e-08 -6.4761254e-08 -1.5095886e-07 4.5532933e-08 -515.62756 0 Loop time of 1.25119 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.625459859 -515.627561106 -515.627561106 Force two-norm initial, final = 0.660215 1.64591e-10 Force max component initial, final = 0.518871 1.1928e-10 Final line search alpha, max atom move = 1 1.1928e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0622 | 1.0622 | 1.0622 | 0.0 | 84.90 Neigh | 0.039768 | 0.039768 | 0.039768 | 0.0 | 3.18 Comm | 0.036361 | 0.036361 | 0.036361 | 0.0 | 2.91 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.08 Other | | 0.1116 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411322 -515.67732 -515.67732 -131.91881 246.77234 -242.30594 -400.22282 -515.67732 0 1411400 -515.6784 -515.6784 -1.8682616 -5.7080716 -2.4378638 2.5411504 -515.6784 0 1411500 -515.67842 -515.67842 -2.8799016 -1.3452013 -4.0098202 -3.2846834 -515.67842 0 1411600 -515.67842 -515.67842 -1.5055303 -3.109091 -1.7290533 0.32155349 -515.67842 0 1411700 -515.67842 -515.67842 0.84603067 0.81061414 0.44946987 1.278008 -515.67842 0 1411800 -515.67842 -515.67842 0.027422271 0.025634235 0.022428729 0.034203851 -515.67842 0 1411900 -515.67842 -515.67842 -0.025240657 -0.022257604 -0.044910672 -0.0085536957 -515.67842 0 1412000 -515.67842 -515.67842 -0.0011057806 0.0060665904 -0.019101486 0.0097175542 -515.67842 0 1412100 -515.67842 -515.67842 0.00018007498 0.00050919479 0.00043815841 -0.00040712824 -515.67842 0 1412200 -515.67842 -515.67842 2.1212569e-08 1.6389999e-07 -1.1996525e-07 1.9702968e-08 -515.67842 0 1412300 -515.67842 -515.67842 -1.2749711e-08 -1.2205731e-08 -1.7018141e-08 -9.0252594e-09 -515.67842 0 1412323 -515.67842 -515.67842 8.7488261e-09 3.0581237e-08 -7.569122e-09 3.2343632e-09 -515.67842 0 Loop time of 1.35977 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.677320871 -515.678416508 -515.678416508 Force two-norm initial, final = 0.442752 2.52153e-11 Force max component initial, final = 0.3162 2.4154e-11 Final line search alpha, max atom move = 1 2.4154e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1648 | 1.1648 | 1.1648 | 0.0 | 85.66 Neigh | 0.033792 | 0.033792 | 0.033792 | 0.0 | 2.49 Comm | 0.039436 | 0.039436 | 0.039436 | 0.0 | 2.90 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.09 Other | | 0.1203 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412323 -515.7063 -515.7063 -85.791906 128.2272 -224.26626 -161.33666 -515.7063 0 1412400 -515.70656 -515.70656 -3.1307398 -5.4418307 2.0223242 -5.9727129 -515.70656 0 1412500 -515.70656 -515.70656 3.2958555 2.9837847 2.7649512 4.1388305 -515.70656 0 1412600 -515.70656 -515.70656 0.18632658 -0.10539131 0.43538023 0.22899082 -515.70656 0 1412700 -515.70656 -515.70656 -0.63964417 -0.33331011 -0.52979725 -1.0558251 -515.70656 0 1412800 -515.70656 -515.70656 0.0098303557 0.010185139 0.0031168151 0.016189113 -515.70656 0 1412856 -515.70656 -515.70656 -0.12324243 -0.19301016 -0.11738406 -0.059333058 -515.70656 0 Loop time of 0.741974 on 1 procs for 533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.706296372 -515.706558537 -515.706558537 Force two-norm initial, final = 0.252068 0.000186223 Force max component initial, final = 0.17716 0.000152444 Final line search alpha, max atom move = 1 0.000152444 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64219 | 0.64219 | 0.64219 | 0.0 | 86.55 Neigh | 0.010536 | 0.010536 | 0.010536 | 0.0 | 1.42 Comm | 0.021271 | 0.021271 | 0.021271 | 0.0 | 2.87 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.08 Other | | 0.06723 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412856 -515.70472 -515.70472 11.430498 95.132528 -162.51091 101.66987 -515.70472 0 1412900 -515.7048 -515.7048 4.0407406 5.4553696 2.1133591 4.5534929 -515.7048 0 1413000 -515.7048 -515.7048 -2.3056622 -2.6420989 -1.9159528 -2.358935 -515.7048 0 1413100 -515.7048 -515.7048 0.46466646 0.72779685 0.50259819 0.16360436 -515.7048 0 1413200 -515.7048 -515.7048 0.58777386 0.75803749 0.48527751 0.52000657 -515.7048 0 1413300 -515.7048 -515.7048 1.0858122 0.97643752 0.13286863 2.1481304 -515.7048 0 1413368 -515.7048 -515.7048 -0.050496326 -0.068250404 -0.13288705 0.049648479 -515.7048 0 Loop time of 0.702438 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704716426 -515.704804121 -515.704804121 Force two-norm initial, final = 0.173829 0.000152404 Force max component initial, final = 0.128367 0.000104976 Final line search alpha, max atom move = 1 0.000104976 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60884 | 0.60884 | 0.60884 | 0.0 | 86.68 Neigh | 0.010628 | 0.010628 | 0.010628 | 0.0 | 1.51 Comm | 0.019748 | 0.019748 | 0.019748 | 0.0 | 2.81 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.09 Other | | 0.0625 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413368 -515.66994 -515.66994 183.07756 103.86397 -106.42008 551.78877 -515.66994 0 1413400 -515.67085 -515.67085 -24.037963 42.953813 -116.76316 1.6954606 -515.67085 0 1413500 -515.67093 -515.67093 0.10912647 0.067073466 1.0789662 -0.81866031 -515.67093 0 1413600 -515.67093 -515.67093 -1.2252977 -1.8023143 -1.5053494 -0.3682296 -515.67093 0 1413700 -515.67093 -515.67093 0.064743864 -0.30394811 -0.1111434 0.6093231 -515.67093 0 1413800 -515.67093 -515.67093 0.0060634448 0.0017796683 0.012339728 0.0040709383 -515.67093 0 1413900 -515.67093 -515.67093 -5.1736919e-06 6.8928578e-06 -1.4324906e-06 -2.0981443e-05 -515.67093 0 1414000 -515.67093 -515.67093 -1.1144163e-06 5.9370147e-07 -3.4750398e-06 -4.6191043e-07 -515.67093 0 1414030 -515.67093 -515.67093 2.1203786e-07 2.9799851e-07 1.6073461e-07 1.7738048e-07 -515.67093 0 Loop time of 0.922394 on 1 procs for 662 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.669941995 -515.670932695 -515.670932695 Force two-norm initial, final = 0.472077 3.65724e-10 Force max component initial, final = 0.435862 2.35424e-10 Final line search alpha, max atom move = 1 2.35424e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78009 | 0.78009 | 0.78009 | 0.0 | 84.57 Neigh | 0.033949 | 0.033949 | 0.033949 | 0.0 | 3.68 Comm | 0.026962 | 0.026962 | 0.026962 | 0.0 | 2.92 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.08 Other | | 0.08046 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414030 -515.60627 -515.60627 249.72074 58.629457 -101.8021 792.33486 -515.60627 0 1414100 -515.60872 -515.60872 -50.071576 -24.988374 -90.854546 -34.37181 -515.60872 0 1414200 -515.60874 -515.60874 1.129326 1.3069697 2.7572821 -0.67627374 -515.60874 0 1414300 -515.60874 -515.60874 -0.28871631 -0.30011914 -0.80912046 0.24309065 -515.60874 0 1414400 -515.60874 -515.60874 0.086907763 -0.14710181 -0.22332268 0.63114778 -515.60874 0 1414500 -515.60874 -515.60874 0.2876823 0.05568687 0.20616087 0.60119916 -515.60874 0 1414600 -515.60874 -515.60874 0.025924512 -0.0062455655 0.052453419 0.031565683 -515.60874 0 1414700 -515.60874 -515.60874 -0.025518235 0.024350755 -0.047429709 -0.05347575 -515.60874 0 1414800 -515.60874 -515.60874 0.0031926455 -0.0026852958 0.012963116 -0.00069988345 -515.60874 0 1414900 -515.60874 -515.60874 4.1521327e-05 3.0499296e-05 4.416518e-05 4.9899506e-05 -515.60874 0 1415000 -515.60874 -515.60874 2.230272e-08 1.4244863e-07 -9.6501095e-08 2.0960622e-08 -515.60874 0 1415100 -515.60874 -515.60874 2.8211996e-09 -7.5330929e-10 4.5067009e-09 4.7102071e-09 -515.60874 0 1415104 -515.60874 -515.60874 1.8858066e-08 2.0215364e-08 -6.3812672e-09 4.2740103e-08 -515.60874 0 Loop time of 1.51103 on 1 procs for 1074 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.606274627 -515.608742835 -515.608742835 Force two-norm initial, final = 0.673364 3.77799e-11 Force max component initial, final = 0.625956 3.37628e-11 Final line search alpha, max atom move = 1 3.37628e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2976 | 1.2976 | 1.2976 | 0.0 | 85.88 Neigh | 0.032289 | 0.032289 | 0.032289 | 0.0 | 2.14 Comm | 0.043627 | 0.043627 | 0.043627 | 0.0 | 2.89 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 0.09 Other | | 0.1359 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415104 -515.5224 -515.5224 217.44189 -211.59554 -127.45526 991.37649 -515.5224 0 1415200 -515.52631 -515.52631 16.350173 10.918709 52.41872 -14.286908 -515.52631 0 1415300 -515.52634 -515.52634 -1.3338139 -1.9663335 -2.9314425 0.8963342 -515.52634 0 1415400 -515.52634 -515.52634 0.58764765 1.6719824 -0.5965041 0.68746464 -515.52634 0 1415500 -515.52634 -515.52634 -0.0031747628 1.2974632 0.28866467 -1.5956522 -515.52634 0 1415600 -515.52634 -515.52634 0.0071487738 0.016200845 -0.018891522 0.024136999 -515.52634 0 1415700 -515.52634 -515.52634 0.0001360962 0.00027571061 0.00018499153 -5.2413546e-05 -515.52634 0 1415800 -515.52634 -515.52634 -6.0182942e-06 2.4966119e-07 -7.6811409e-06 -1.0623403e-05 -515.52634 0 1415900 -515.52634 -515.52634 1.7187003e-08 -1.4627514e-09 1.6494095e-08 3.6529667e-08 -515.52634 0 1415948 -515.52634 -515.52634 -2.499598e-08 -2.6041712e-08 -2.9346707e-08 -1.9599521e-08 -515.52634 0 Loop time of 1.19574 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.522400792 -515.526336515 -515.526336515 Force two-norm initial, final = 0.859995 3.93195e-11 Force max component initial, final = 0.783352 2.31933e-11 Final line search alpha, max atom move = 1 2.31933e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99091 | 0.99091 | 0.99091 | 0.0 | 82.87 Neigh | 0.064102 | 0.064102 | 0.064102 | 0.0 | 5.36 Comm | 0.036179 | 0.036179 | 0.036179 | 0.0 | 3.03 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.08 Other | | 0.1034 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415948 -515.42731 -515.42731 278.55812 -296.66032 -49.785865 1182.1205 -515.42731 0 1416000 -515.43241 -515.43241 -20.675944 -56.496613 19.599789 -25.131007 -515.43241 0 1416100 -515.43251 -515.43251 -1.3511088 -1.5085886 -1.200566 -1.3441719 -515.43251 0 1416200 -515.43251 -515.43251 -0.00027559361 -0.0007770447 -0.0014806426 0.0014309065 -515.43251 0 1416300 -515.43251 -515.43251 -5.1460912e-06 0.00014571125 -0.00013143507 -2.9714447e-05 -515.43251 0 1416400 -515.43251 -515.43251 5.7559646e-08 -2.2094196e-09 6.7514893e-08 1.0737347e-07 -515.43251 0 1416492 -515.43251 -515.43251 -1.7970314e-08 -1.692895e-08 -1.3378565e-08 -2.3603426e-08 -515.43251 0 Loop time of 0.751965 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.427313399 -515.432512116 -515.432512116 Force two-norm initial, final = 1.0244 2.57063e-11 Force max component initial, final = 0.934253 1.86516e-11 Final line search alpha, max atom move = 1 1.86516e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62457 | 0.62457 | 0.62457 | 0.0 | 83.06 Neigh | 0.039762 | 0.039762 | 0.039762 | 0.0 | 5.29 Comm | 0.022638 | 0.022638 | 0.022638 | 0.0 | 3.01 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.08 Other | | 0.06427 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416492 -515.32915 -515.32915 371.44244 -229.41374 17.987652 1325.7534 -515.32915 0 1416500 -515.33383 -515.33383 534.42334 716.9577 243.23676 643.07556 -515.33383 0 1416600 -515.33534 -515.33534 -9.6358721 -7.4384282 -7.5275193 -13.941669 -515.33534 0 1416700 -515.33535 -515.33535 -0.12769298 0.49659019 -0.50592487 -0.37374428 -515.33535 0 1416800 -515.33535 -515.33535 0.26557874 0.435678 0.18115912 0.17989911 -515.33535 0 1416900 -515.33535 -515.33535 0.00044736951 0.00054995815 -0.00032373688 0.0011158873 -515.33535 0 1416951 -515.33535 -515.33535 -8.673736e-08 -6.0420964e-07 -3.3004844e-06 3.6444819e-06 -515.33535 0 Loop time of 0.63006 on 1 procs for 459 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.329149926 -515.335348009 -515.335348009 Force two-norm initial, final = 1.12734 6.59413e-09 Force max component initial, final = 1.04801 2.88066e-09 Final line search alpha, max atom move = 1 2.88066e-09 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52115 | 0.52115 | 0.52115 | 0.0 | 82.71 Neigh | 0.03539 | 0.03539 | 0.03539 | 0.0 | 5.62 Comm | 0.019118 | 0.019118 | 0.019118 | 0.0 | 3.03 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.08 Other | | 0.05378 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416951 -515.23591 -515.23591 373.03196 -297.74575 59.9724 1356.8692 -515.23591 0 1417000 -515.2419 -515.2419 -13.945753 -14.089324 1.3896646 -29.137599 -515.2419 0 1417100 -515.24207 -515.24207 2.6809471 3.2991549 -0.37105122 5.1147375 -515.24207 0 1417200 -515.24207 -515.24207 -1.2556971 -1.2062293 -0.63771166 -1.9231504 -515.24207 0 1417300 -515.24207 -515.24207 -0.41893981 -0.67011912 -1.1929804 0.60628005 -515.24207 0 1417400 -515.24207 -515.24207 0.69205197 0.75607306 1.4054183 -0.085335438 -515.24207 0 1417500 -515.24207 -515.24207 -0.00078289225 -0.17034318 0.055890928 0.11210358 -515.24207 0 1417600 -515.24207 -515.24207 -0.25912856 -0.51779466 0.080870551 -0.34046156 -515.24207 0 1417689 -515.24207 -515.24207 -0.033174267 -0.048990953 -0.019453051 -0.031078797 -515.24207 0 Loop time of 1.0633 on 1 procs for 738 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.235905288 -515.242074079 -515.242074079 Force two-norm initial, final = 1.15946 4.97279e-05 Force max component initial, final = 1.07294 3.87591e-05 Final line search alpha, max atom move = 1 3.87591e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88191 | 0.88191 | 0.88191 | 0.0 | 82.94 Neigh | 0.05485 | 0.05485 | 0.05485 | 0.0 | 5.16 Comm | 0.032194 | 0.032194 | 0.032194 | 0.0 | 3.03 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.08 Other | | 0.09328 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25043 ave 25043 max 25043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25043 Ave neighs/atom = 215.888 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417689 -515.15195 -515.15195 403.57455 -210.45849 94.032137 1327.15 -515.15195 0 1417700 -515.15654 -515.15654 16.571473 -0.10195712 3.5573359 46.259042 -515.15654 0 1417800 -515.15759 -515.15759 7.8993172 8.3263412 8.0396232 7.3319872 -515.15759 0 1417900 -515.1576 -515.1576 -2.6467479 3.5655737 -6.1659123 -5.339905 -515.1576 0 1418000 -515.1576 -515.1576 -0.0050545848 -0.1534393 0.17764203 -0.039366493 -515.1576 0 1418076 -515.1576 -515.1576 0.0021907787 -0.056179043 0.085330169 -0.02257879 -515.1576 0 Loop time of 0.571362 on 1 procs for 387 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.151952548 -515.157600495 -515.157600495 Force two-norm initial, final = 1.12054 0.000117069 Force max component initial, final = 1.04978 6.75158e-05 Final line search alpha, max atom move = 1 6.75158e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45503 | 0.45503 | 0.45503 | 0.0 | 79.64 Neigh | 0.049762 | 0.049762 | 0.049762 | 0.0 | 8.71 Comm | 0.017959 | 0.017959 | 0.017959 | 0.0 | 3.14 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.08 Other | | 0.04804 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418076 -515.0807 -515.0807 344.47292 -286.7257 108.70488 1211.4396 -515.0807 0 1418100 -515.0847 -515.0847 14.16467 36.374023 59.123163 -53.003175 -515.0847 0 1418200 -515.08518 -515.08518 3.1607857 4.9928433 27.06867 -22.579156 -515.08518 0 1418300 -515.0852 -515.0852 -0.45671155 -0.48972828 -0.33412079 -0.54628557 -515.0852 0 1418400 -515.0852 -515.0852 0.35351868 -0.26735382 0.96300539 0.36490446 -515.0852 0 1418500 -515.0852 -515.0852 0.0056450025 0.020363322 -0.0044773652 0.001049051 -515.0852 0 1418527 -515.0852 -515.0852 -0.0001222434 0.00071567443 0.00030002419 -0.0013824288 -515.0852 0 Loop time of 0.726238 on 1 procs for 451 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.080704331 -515.085203572 -515.085203572 Force two-norm initial, final = 1.03464 2.26215e-06 Force max component initial, final = 0.958597 1.09381e-06 Final line search alpha, max atom move = 1 1.09381e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52933 | 0.52933 | 0.52933 | 0.0 | 72.89 Neigh | 0.11417 | 0.11417 | 0.11417 | 0.0 | 15.72 Comm | 0.025184 | 0.025184 | 0.025184 | 0.0 | 3.47 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.07 Other | | 0.05691 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 176 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418527 -515.02244 -515.02244 303.01495 -228.74924 69.922103 1067.872 -515.02244 0 1418600 -515.02571 -515.02571 -69.953 -144.83535 -28.959301 -36.064343 -515.02571 0 1418700 -515.02575 -515.02575 0.47689666 -4.2995343 3.2183409 2.5118834 -515.02575 0 1418800 -515.02575 -515.02575 0.11958456 0.059734675 0.40028704 -0.10126803 -515.02575 0 1418900 -515.02575 -515.02575 -0.25256967 0.013634905 -0.57235329 -0.19899061 -515.02575 0 1419000 -515.02575 -515.02575 3.0574365e-05 0.0027753796 0.00036440373 -0.0030480602 -515.02575 0 1419100 -515.02575 -515.02575 0.00013071222 0.00032232778 3.2157326e-05 3.7651542e-05 -515.02575 0 1419200 -515.02575 -515.02575 2.6260637e-06 4.0721714e-06 -5.354643e-07 4.3414839e-06 -515.02575 0 1419300 -515.02575 -515.02575 -9.271888e-09 -5.6637351e-08 3.3851388e-08 -5.0297007e-09 -515.02575 0 1419342 -515.02575 -515.02575 -7.0199968e-09 3.217218e-08 -2.1305022e-08 -3.1927148e-08 -515.02575 0 Loop time of 1.12665 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.022441853 -515.025750206 -515.025750206 Force two-norm initial, final = 0.903232 4.08824e-11 Force max component initial, final = 0.845257 2.54754e-11 Final line search alpha, max atom move = 1 2.54754e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94627 | 0.94627 | 0.94627 | 0.0 | 83.99 Neigh | 0.043864 | 0.043864 | 0.043864 | 0.0 | 3.89 Comm | 0.033999 | 0.033999 | 0.033999 | 0.0 | 3.02 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.09 Other | | 0.1013 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419342 -514.97783 -514.97783 233.71743 -178.5629 37.695156 842.02002 -514.97783 0 1419400 -514.97987 -514.97987 -41.115449 -67.780487 12.956135 -68.521995 -514.97987 0 1419500 -514.97993 -514.97993 0.76616881 1.0544548 0.47823493 0.76581671 -514.97993 0 1419600 -514.97993 -514.97993 0.076872892 -0.50226707 -0.083527862 0.81641361 -514.97993 0 1419700 -514.97993 -514.97993 -0.083936541 -0.085951103 -0.090357337 -0.075501183 -514.97993 0 1419800 -514.97993 -514.97993 -5.922932e-05 0.0002311333 -0.00032417633 -8.4644932e-05 -514.97993 0 1419825 -514.97993 -514.97993 9.3048502e-07 -3.9852335e-05 -2.0222434e-05 6.2866224e-05 -514.97993 0 Loop time of 0.660014 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.977829112 -514.979926824 -514.979926824 Force two-norm initial, final = 0.71087 6.30577e-08 Force max component initial, final = 0.666673 4.97718e-08 Final line search alpha, max atom move = 1 4.97718e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55129 | 0.55129 | 0.55129 | 0.0 | 83.53 Neigh | 0.029848 | 0.029848 | 0.029848 | 0.0 | 4.52 Comm | 0.020077 | 0.020077 | 0.020077 | 0.0 | 3.04 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.08 Other | | 0.0581 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419825 -514.94697 -514.94697 183.14657 -102.8719 36.667684 615.64393 -514.94697 0 1419900 -514.948 -514.948 3.687505 3.7827227 3.9263958 3.3533965 -514.948 0 1420000 -514.94801 -514.94801 1.3259309 3.5144911 -0.71789273 1.1811943 -514.94801 0 1420100 -514.94801 -514.94801 1.5554721 0.9022185 1.6988932 2.0653048 -514.94801 0 1420200 -514.94801 -514.94801 0.016814421 0.069576559 -0.18325956 0.16412627 -514.94801 0 1420300 -514.94801 -514.94801 -0.0018022436 -0.012201829 -0.018452735 0.025247834 -514.94801 0 1420400 -514.94801 -514.94801 -0.00025338576 -0.0003633263 -0.00037374878 -2.3082207e-05 -514.94801 0 1420439 -514.94801 -514.94801 -8.1555275e-05 0.00050460112 0.00029442532 -0.0010436923 -514.94801 0 Loop time of 0.858316 on 1 procs for 614 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.946966636 -514.948013904 -514.948013904 Force two-norm initial, final = 0.516099 9.49872e-07 Force max component initial, final = 0.487544 8.26505e-07 Final line search alpha, max atom move = 1 8.26505e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72451 | 0.72451 | 0.72451 | 0.0 | 84.41 Neigh | 0.029995 | 0.029995 | 0.029995 | 0.0 | 3.49 Comm | 0.025584 | 0.025584 | 0.025584 | 0.0 | 2.98 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.09 Other | | 0.07734 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420439 -514.92898 -514.92898 96.860839 -57.989801 7.5065991 341.06572 -514.92898 0 1420500 -514.92933 -514.92933 -1.6733562 -9.6480902 5.2773636 -0.64934196 -514.92933 0 1420600 -514.92933 -514.92933 0.55148249 0.55071438 2.4504299 -1.3466968 -514.92933 0 1420700 -514.92933 -514.92933 -0.14046864 -0.11388909 -0.15622246 -0.15129437 -514.92933 0 1420800 -514.92933 -514.92933 -0.0043891698 -0.0027060862 -0.0018772029 -0.0085842203 -514.92933 0 1420900 -514.92933 -514.92933 0.00016693588 -0.00017279777 0.00045885464 0.00021475077 -514.92933 0 1421000 -514.92933 -514.92933 -6.9451229e-05 -0.00011106444 -3.5725565e-05 -6.1563683e-05 -514.92933 0 1421100 -514.92933 -514.92933 6.9374315e-06 5.2521364e-05 -3.3353165e-05 1.6440956e-06 -514.92933 0 1421200 -514.92933 -514.92933 2.7246678e-08 -1.9745596e-07 2.2277999e-07 5.6416001e-08 -514.92933 0 1421253 -514.92933 -514.92933 2.4942526e-07 3.4438778e-07 1.8830714e-07 2.1558087e-07 -514.92933 0 Loop time of 1.11964 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.928981673 -514.929333583 -514.929333583 Force two-norm initial, final = 0.28762 3.55245e-10 Force max component initial, final = 0.270137 2.72793e-10 Final line search alpha, max atom move = 1 2.72793e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96324 | 0.96324 | 0.96324 | 0.0 | 86.03 Neigh | 0.017372 | 0.017372 | 0.017372 | 0.0 | 1.55 Comm | 0.03327 | 0.03327 | 0.03327 | 0.0 | 2.97 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.09 Other | | 0.1046 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421253 -514.92315 -514.92315 14.558579 -1.7271423 -36.298134 81.701015 -514.92315 0 1421300 -514.92319 -514.92319 -0.89819316 -1.1327837 -0.41082957 -1.1509662 -514.92319 0 1421400 -514.92319 -514.92319 -1.7392192 -2.0909034 -2.8436088 -0.28314545 -514.92319 0 1421500 -514.92319 -514.92319 -0.15872705 0.13100426 -0.49813539 -0.10905003 -514.92319 0 1421600 -514.92319 -514.92319 -0.080252856 0.098674599 -0.18962645 -0.14980672 -514.92319 0 1421700 -514.92319 -514.92319 0.00040683599 -0.0013804073 -0.0029690244 0.0055699396 -514.92319 0 1421800 -514.92319 -514.92319 1.1751143e-05 -1.7711603e-05 2.9329909e-05 2.3635123e-05 -514.92319 0 1421900 -514.92319 -514.92319 8.9096003e-08 2.0596023e-08 8.1905923e-08 1.6478606e-07 -514.92319 0 1421961 -514.92319 -514.92319 8.8900054e-08 5.8106821e-08 1.3857981e-07 7.0013529e-08 -514.92319 0 Loop time of 0.927104 on 1 procs for 708 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.923146795 -514.923188106 -514.923188106 Force two-norm initial, final = 0.0775275 1.31895e-10 Force max component initial, final = 0.0647148 1.09771e-10 Final line search alpha, max atom move = 1 1.09771e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8052 | 0.8052 | 0.8052 | 0.0 | 86.85 Neigh | 0.0072348 | 0.0072348 | 0.0072348 | 0.0 | 0.78 Comm | 0.026912 | 0.026912 | 0.026912 | 0.0 | 2.90 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.09 Other | | 0.08677 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421961 -514.92951 -514.92951 -33.573168 78.916682 -56.947418 -122.68877 -514.92951 0 1422000 -514.92956 -514.92956 -1.7439483 4.8350238 -6.5332285 -3.53364 -514.92956 0 1422100 -514.92956 -514.92956 0.068488658 -0.95486509 0.89781055 0.26252052 -514.92956 0 1422200 -514.92956 -514.92956 -0.22618517 -0.3828132 -0.35323928 0.057496972 -514.92956 0 1422300 -514.92956 -514.92956 0.0034800832 -0.0012093227 0.012908805 -0.0012592326 -514.92956 0 1422400 -514.92956 -514.92956 9.2259672e-06 1.4848598e-05 1.4727063e-05 -1.8977599e-06 -514.92956 0 1422500 -514.92956 -514.92956 -2.0384243e-08 3.7519523e-08 -1.0171555e-07 3.0433019e-09 -514.92956 0 1422530 -514.92956 -514.92956 8.2477639e-09 -2.4936851e-09 2.08759e-08 6.3610771e-09 -514.92956 0 Loop time of 0.776482 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.929511516 -514.929561173 -514.929561173 Force two-norm initial, final = 0.127892 1.87507e-11 Force max component initial, final = 0.0971823 1.65359e-11 Final line search alpha, max atom move = 1 1.65359e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66733 | 0.66733 | 0.66733 | 0.0 | 85.94 Neigh | 0.01239 | 0.01239 | 0.01239 | 0.0 | 1.60 Comm | 0.022862 | 0.022862 | 0.022862 | 0.0 | 2.94 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.08 Other | | 0.07312 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422530 -514.94804 -514.94804 -67.99551 156.34883 -50.676483 -309.65888 -514.94804 0 1422600 -514.94834 -514.94834 1.3624477 8.8999654 -6.1498325 1.3372101 -514.94834 0 1422700 -514.94835 -514.94835 0.43012667 0.4566807 -0.16612463 0.99982393 -514.94835 0 1422800 -514.94835 -514.94835 -0.16633871 -0.0823755 -0.19874841 -0.21789222 -514.94835 0 1422900 -514.94835 -514.94835 -0.018147752 0.0015031689 -0.0023618277 -0.053584598 -514.94835 0 1423000 -514.94835 -514.94835 -6.807656e-05 -7.3713104e-05 -8.7011888e-05 -4.3504688e-05 -514.94835 0 1423100 -514.94835 -514.94835 -2.8165532e-08 -5.5797449e-08 -1.9875565e-07 1.7005651e-07 -514.94835 0 1423141 -514.94835 -514.94835 -2.3148832e-09 4.8277037e-09 2.1290775e-09 -1.3901431e-08 -514.94835 0 Loop time of 0.815206 on 1 procs for 611 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.948037059 -514.948351466 -514.948351466 Force two-norm initial, final = 0.289256 1.20282e-11 Force max component initial, final = 0.245276 1.10115e-11 Final line search alpha, max atom move = 1 1.10115e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6882 | 0.6882 | 0.6882 | 0.0 | 84.42 Neigh | 0.02759 | 0.02759 | 0.02759 | 0.0 | 3.38 Comm | 0.024565 | 0.024565 | 0.024565 | 0.0 | 3.01 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.08 Other | | 0.07403 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25043 ave 25043 max 25043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25043 Ave neighs/atom = 215.888 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423141 -514.97846 -514.97846 -90.300949 237.67388 -32.130766 -476.44597 -514.97846 0 1423200 -514.97924 -514.97924 -2.5811632 -1.8983106 -3.0939793 -2.7511997 -514.97924 0 1423300 -514.97925 -514.97925 -1.261415 0.15335825 -2.8148998 -1.1227033 -514.97925 0 1423400 -514.97925 -514.97925 0.070339334 0.067719505 0.032208983 0.11108951 -514.97925 0 1423500 -514.97925 -514.97925 0.030186626 0.029062361 0.033436587 0.028060929 -514.97925 0 1423600 -514.97925 -514.97925 0.0017064962 0.0018701202 0.0090789828 -0.0058296143 -514.97925 0 1423700 -514.97925 -514.97925 2.4538674e-06 5.834359e-06 -5.2430707e-07 2.0515503e-06 -514.97925 0 1423800 -514.97925 -514.97925 4.2466786e-08 1.2065797e-08 4.6513834e-08 6.8820726e-08 -514.97925 0 1423865 -514.97925 -514.97925 -2.5808652e-09 -2.4668946e-09 -1.0920363e-09 -4.1836648e-09 -514.97925 0 Loop time of 0.976609 on 1 procs for 724 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.9784563 -514.979252048 -514.979252048 Force two-norm initial, final = 0.442024 5.42293e-12 Force max component initial, final = 0.377363 3.31382e-12 Final line search alpha, max atom move = 1 3.31382e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82876 | 0.82876 | 0.82876 | 0.0 | 84.86 Neigh | 0.027122 | 0.027122 | 0.027122 | 0.0 | 2.78 Comm | 0.02917 | 0.02917 | 0.02917 | 0.0 | 2.99 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.09 Other | | 0.09051 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423865 -515.02004 -515.02004 -130.31679 283.5998 -14.563866 -659.9863 -515.02004 0 1423900 -515.02149 -515.02149 33.315096 56.28882 48.781756 -5.1252881 -515.02149 0 1424000 -515.02155 -515.02155 -5.6133375 2.2385858 -6.6522661 -12.426332 -515.02155 0 1424100 -515.02156 -515.02156 -0.094278343 -1.3085416 0.54256208 0.48314446 -515.02156 0 1424200 -515.02156 -515.02156 0.11307121 0.17260162 -0.051266124 0.21787815 -515.02156 0 1424300 -515.02156 -515.02156 2.0871435e-07 4.8404454e-07 4.6119268e-07 -3.1909418e-07 -515.02156 0 1424400 -515.02156 -515.02156 1.593598e-08 1.3128493e-07 -5.1299414e-08 -3.2177578e-08 -515.02156 0 1424500 -515.02156 -515.02156 2.2859854e-09 5.2710657e-10 1.6229024e-09 4.7079472e-09 -515.02156 0 1424507 -515.02156 -515.02156 7.1261404e-11 1.3008876e-10 1.3304874e-09 -1.246792e-09 -515.02156 0 Loop time of 0.91978 on 1 procs for 642 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.020036863 -515.02155643 -515.02155643 Force two-norm initial, final = 0.596159 1.85256e-12 Force max component initial, final = 0.522692 1.05362e-12 Final line search alpha, max atom move = 1 1.05362e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75248 | 0.75248 | 0.75248 | 0.0 | 81.81 Neigh | 0.055585 | 0.055585 | 0.055585 | 0.0 | 6.04 Comm | 0.028719 | 0.028719 | 0.028719 | 0.0 | 3.12 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.08 Other | | 0.08208 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25069 ave 25069 max 25069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25069 Ave neighs/atom = 216.112 Neighbor list builds = 86 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424507 -515.07333 -515.07333 -231.1132 235.57455 -46.242321 -882.67184 -515.07333 0 1424600 -515.07595 -515.07595 23.957141 15.814455 33.377122 22.679845 -515.07595 0 1424700 -515.07595 -515.07595 1.2346783 -0.75564425 3.58037 0.87930926 -515.07595 0 1424800 -515.07595 -515.07595 -0.080927741 0.86036905 -0.30278369 -0.80036859 -515.07595 0 1424900 -515.07595 -515.07595 -0.048318147 -0.11392514 0.033076033 -0.064105333 -515.07595 0 1425000 -515.07595 -515.07595 -0.012794936 0.0054212832 -0.032754518 -0.011051572 -515.07595 0 1425100 -515.07595 -515.07595 0.14820597 0.089787294 0.21311149 0.14171911 -515.07595 0 1425200 -515.07595 -515.07595 -0.020004633 -0.022993289 -0.037461912 0.0004413029 -515.07595 0 1425300 -515.07595 -515.07595 0.0015410626 0.00038029215 -0.0016713356 0.0059142311 -515.07595 0 1425400 -515.07595 -515.07595 9.5606709e-07 1.8373664e-06 -4.3388899e-06 5.3697248e-06 -515.07595 0 1425500 -515.07595 -515.07595 -7.9220276e-09 -7.2704353e-09 -2.9869166e-08 1.3373518e-08 -515.07595 0 1425600 -515.07595 -515.07595 -1.3489097e-08 -3.5488648e-08 -1.3277994e-08 8.29935e-09 -515.07595 0 1425700 -515.07595 -515.07595 -4.476245e-09 -1.4263894e-08 6.1944785e-09 -5.3593195e-09 -515.07595 0 1425755 -515.07595 -515.07595 -8.4516406e-10 -1.1357991e-09 -3.4248514e-09 2.0251584e-09 -515.07595 0 Loop time of 1.6852 on 1 procs for 1248 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.073327569 -515.075954325 -515.075954325 Force two-norm initial, final = 0.759125 3.70085e-12 Force max component initial, final = 0.698971 2.71163e-12 Final line search alpha, max atom move = 1 2.71163e-12 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4386 | 1.4386 | 1.4386 | 0.0 | 85.37 Neigh | 0.037821 | 0.037821 | 0.037821 | 0.0 | 2.24 Comm | 0.050342 | 0.050342 | 0.050342 | 0.0 | 2.99 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.02 Modify | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 0.09 Other | | 0.1567 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425755 -515.13975 -515.13975 -324.56076 243.79981 -83.672597 -1133.8095 -515.13975 0 1425800 -515.14362 -515.14362 -25.737198 -115.87 -22.779251 61.43766 -515.14362 0 1425900 -515.1438 -515.1438 -3.9732866 -8.3753657 15.998185 -19.542679 -515.1438 0 1426000 -515.14381 -515.14381 2.4827244 1.3426975 -0.46364926 6.5691251 -515.14381 0 1426100 -515.14381 -515.14381 3.8646121 4.4263626 6.0781252 1.0893484 -515.14381 0 1426200 -515.14381 -515.14381 0.002845201 0.00011027379 -0.0013716158 0.0097969449 -515.14381 0 1426289 -515.14381 -515.14381 0.00019176469 0.00024982511 -4.0479177e-05 0.00036594812 -515.14381 0 Loop time of 0.788396 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.13974511 -515.143809374 -515.143809374 Force two-norm initial, final = 0.959669 5.75453e-07 Force max component initial, final = 0.897667 2.89752e-07 Final line search alpha, max atom move = 1 2.89752e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6337 | 0.6337 | 0.6337 | 0.0 | 80.38 Neigh | 0.060598 | 0.060598 | 0.060598 | 0.0 | 7.69 Comm | 0.025047 | 0.025047 | 0.025047 | 0.0 | 3.18 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.08 Other | | 0.06832 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 91 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426289 -515.22075 -515.22075 -460.22617 107.4262 -120.88935 -1367.2154 -515.22075 0 1426300 -515.22533 -515.22533 -163.62885 -140.75966 -152.44374 -197.68317 -515.22533 0 1426400 -515.22649 -515.22649 3.8409752 6.2161663 1.3347862 3.9719732 -515.22649 0 1426500 -515.22649 -515.22649 1.5915832 2.1788789 1.7350763 0.86079428 -515.22649 0 1426600 -515.22649 -515.22649 1.154755 2.5112112 1.7489363 -0.79588251 -515.22649 0 1426700 -515.22649 -515.22649 -0.24507413 -0.36835011 -0.085326435 -0.28154585 -515.22649 0 1426800 -515.22649 -515.22649 0.085809365 0.1293651 0.0010878113 0.12697518 -515.22649 0 1426900 -515.22649 -515.22649 0.023158798 0.10961874 -0.058194523 0.01805218 -515.22649 0 1427000 -515.22649 -515.22649 0.00061337185 0.0016493332 -0.00088234659 0.0010731289 -515.22649 0 1427100 -515.22649 -515.22649 0.00015594373 0.00026550114 0.00028790625 -8.557621e-05 -515.22649 0 1427200 -515.22649 -515.22649 1.1126422e-08 5.0873103e-09 5.2363016e-08 -2.4071061e-08 -515.22649 0 1427300 -515.22649 -515.22649 3.4096515e-08 4.640941e-08 7.5428417e-09 4.8337293e-08 -515.22649 0 1427353 -515.22649 -515.22649 1.8410854e-09 2.937698e-09 -1.3365352e-09 3.9220935e-09 -515.22649 0 Loop time of 1.49836 on 1 procs for 1064 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.220749033 -515.22649089 -515.22649089 Force two-norm initial, final = 1.13403 7.40886e-12 Force max component initial, final = 1.08213 3.10447e-12 Final line search alpha, max atom move = 1 3.10447e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.271 | 1.271 | 1.271 | 0.0 | 84.83 Neigh | 0.043627 | 0.043627 | 0.043627 | 0.0 | 2.91 Comm | 0.044505 | 0.044505 | 0.044505 | 0.0 | 2.97 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.08 Other | | 0.1377 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427353 -515.31669 -515.31669 -483.67475 109.11211 -104.32286 -1455.8135 -515.31669 0 1427400 -515.32315 -515.32315 -125.45312 -215.17554 -44.893456 -116.29035 -515.32315 0 1427500 -515.3234 -515.3234 -4.1308251 2.3854605 -14.530458 -0.24747805 -515.3234 0 1427600 -515.3234 -515.3234 -1.8851289 -0.015316801 -5.2174438 -0.42262617 -515.3234 0 1427700 -515.3234 -515.3234 0.00028973478 -0.010295251 -0.013550604 0.024715059 -515.3234 0 1427800 -515.3234 -515.3234 -4.9769232e-06 -5.9050031e-06 -3.107146e-06 -5.9186206e-06 -515.3234 0 1427900 -515.3234 -515.3234 1.6032674e-08 2.1932894e-08 1.448439e-08 1.1680738e-08 -515.3234 0 1428000 -515.3234 -515.3234 -1.5823332e-08 3.6428489e-09 -1.6315411e-08 -3.4797433e-08 -515.3234 0 1428100 -515.3234 -515.3234 8.7466077e-09 7.961079e-09 1.209687e-08 6.181874e-09 -515.3234 0 1428200 -515.3234 -515.3234 -2.8949113e-09 -7.3736247e-10 -6.841615e-09 -1.1057564e-09 -515.3234 0 1428255 -515.3234 -515.3234 1.9284909e-09 8.4025953e-09 -1.7584757e-09 -8.5864687e-10 -515.3234 0 Loop time of 1.26149 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.316686152 -515.323402721 -515.323402721 Force two-norm initial, final = 1.20638 6.98163e-12 Force max component initial, final = 1.15179 6.64429e-12 Final line search alpha, max atom move = 1 6.64429e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0524 | 1.0524 | 1.0524 | 0.0 | 83.42 Neigh | 0.056894 | 0.056894 | 0.056894 | 0.0 | 4.51 Comm | 0.038107 | 0.038107 | 0.038107 | 0.0 | 3.02 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.08 Other | | 0.1128 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428255 -515.42344 -515.42344 -455.76234 104.34222 -69.02892 -1402.6003 -515.42344 0 1428300 -515.42975 -515.42975 -51.070707 -69.470807 -86.938567 3.1972526 -515.42975 0 1428400 -515.43006 -515.43006 3.8615295 4.4430694 1.9964457 5.1450735 -515.43006 0 1428500 -515.43007 -515.43007 0.086617626 -0.22555685 0.1318851 0.35352463 -515.43007 0 1428600 -515.43007 -515.43007 0.024617804 0.026801701 0.11203951 -0.064987804 -515.43007 0 1428692 -515.43007 -515.43007 -2.8966446e-05 -6.5710551e-05 7.7634695e-06 -2.8952258e-05 -515.43007 0 Loop time of 0.643091 on 1 procs for 437 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.423439154 -515.430066265 -515.430066265 Force two-norm initial, final = 1.16579 2.09459e-07 Force max component initial, final = 1.10921 5.19393e-08 Final line search alpha, max atom move = 1 5.19393e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51452 | 0.51452 | 0.51452 | 0.0 | 80.01 Neigh | 0.052723 | 0.052723 | 0.052723 | 0.0 | 8.20 Comm | 0.020377 | 0.020377 | 0.020377 | 0.0 | 3.17 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.08 Other | | 0.05488 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428692 -515.5333 -515.5333 -356.24433 215.73412 -12.810102 -1271.657 -515.5333 0 1428700 -515.53736 -515.53736 209.5621 139.8976 402.02951 86.759196 -515.53736 0 1428800 -515.53893 -515.53893 -0.89009023 -12.953592 10.509627 -0.22630562 -515.53893 0 1428900 -515.53894 -515.53894 2.7668456 4.2514741 4.00375 0.045312583 -515.53894 0 1429000 -515.53894 -515.53894 -0.58332374 -1.1123871 3.1989797 -3.8365638 -515.53894 0 1429100 -515.53894 -515.53894 1.2122162 3.3325814 0.64352536 -0.3394582 -515.53894 0 1429200 -515.53894 -515.53894 -0.1725765 -0.045506107 0.060957081 -0.53318048 -515.53894 0 1429300 -515.53894 -515.53894 0.4913933 0.29322407 0.61971924 0.56123657 -515.53894 0 1429386 -515.53894 -515.53894 -0.01725728 0.026303632 -0.0096706148 -0.068404857 -515.53894 0 Loop time of 0.988623 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.533299665 -515.538943941 -515.538943941 Force two-norm initial, final = 1.07033 8.35105e-05 Force max component initial, final = 1.00526 5.40825e-05 Final line search alpha, max atom move = 1 5.40825e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81484 | 0.81484 | 0.81484 | 0.0 | 82.42 Neigh | 0.055252 | 0.055252 | 0.055252 | 0.0 | 5.59 Comm | 0.030342 | 0.030342 | 0.030342 | 0.0 | 3.07 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.08 Other | | 0.08716 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429386 -515.63555 -515.63555 -258.43935 242.45568 53.274033 -1071.0478 -515.63555 0 1429400 -515.6392 -515.6392 -175.36683 -133.04657 72.170209 -465.22412 -515.6392 0 1429500 -515.63968 -515.63968 -10.494018 -12.727396 -14.238926 -4.5157336 -515.63968 0 1429600 -515.63968 -515.63968 0.80098475 0.92901775 0.64255139 0.83138511 -515.63968 0 1429700 -515.63968 -515.63968 0.60102612 1.188073 0.44572095 0.16928439 -515.63968 0 1429800 -515.63968 -515.63968 0.183265 -0.74845512 1.1592098 0.13904031 -515.63968 0 1429900 -515.63968 -515.63968 0.057584854 0.12789601 0.078435757 -0.033577208 -515.63968 0 1430000 -515.63968 -515.63968 0.031358187 -0.019217786 0.06292976 0.050362587 -515.63968 0 1430055 -515.63968 -515.63968 -0.014562791 -0.074736844 0.033323528 -0.0022750585 -515.63968 0 Loop time of 0.945287 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.635545628 -515.639681212 -515.639681212 Force two-norm initial, final = 0.913509 6.67176e-05 Force max component initial, final = 0.846423 5.90401e-05 Final line search alpha, max atom move = 1 5.90401e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79905 | 0.79905 | 0.79905 | 0.0 | 84.53 Neigh | 0.031139 | 0.031139 | 0.031139 | 0.0 | 3.29 Comm | 0.028468 | 0.028468 | 0.028468 | 0.0 | 3.01 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.09 Other | | 0.08566 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430055 -515.71799 -515.71799 -248.75757 73.133664 40.042844 -859.44922 -515.71799 0 1430100 -515.72046 -515.72046 62.494598 89.132975 26.18231 72.168508 -515.72046 0 1430200 -515.72054 -515.72054 -4.7432019 -10.312651 -4.0445946 0.12764014 -515.72054 0 1430300 -515.72054 -515.72054 -1.4954735 1.4069883 -4.140763 -1.7526458 -515.72054 0 1430400 -515.72055 -515.72055 2.0313403 0.66255495 4.350373 1.0810929 -515.72055 0 1430500 -515.72055 -515.72055 0.0092033998 -0.0048695077 -0.025385974 0.057865681 -515.72055 0 1430600 -515.72055 -515.72055 -0.0073306305 -0.0065550943 -0.0065090656 -0.0089277316 -515.72055 0 1430700 -515.72055 -515.72055 1.7424321e-05 6.8345738e-05 -2.0449945e-06 -1.4027781e-05 -515.72055 0 1430800 -515.72055 -515.72055 1.0273183e-06 2.2704312e-05 -1.5254792e-05 -4.3675651e-06 -515.72055 0 1430840 -515.72055 -515.72055 -2.0126591e-07 -5.1401678e-08 -1.8807662e-07 -3.6431943e-07 -515.72055 0 Loop time of 1.09473 on 1 procs for 785 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.717988357 -515.720545303 -515.720545303 Force two-norm initial, final = 0.717386 3.3724e-10 Force max component initial, final = 0.679058 2.87884e-10 Final line search alpha, max atom move = 1 2.87884e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90371 | 0.90371 | 0.90371 | 0.0 | 82.55 Neigh | 0.059557 | 0.059557 | 0.059557 | 0.0 | 5.44 Comm | 0.033666 | 0.033666 | 0.033666 | 0.0 | 3.08 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.08 Other | | 0.09665 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 97 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430840 -515.77133 -515.77133 -157.73807 12.049955 59.337867 -544.60202 -515.77133 0 1430900 -515.77231 -515.77231 -8.6391192 33.637027 -43.240813 -16.313571 -515.77231 0 1431000 -515.77234 -515.77234 1.5188084 -4.754815 0.54348646 8.7677537 -515.77234 0 1431100 -515.77235 -515.77235 0.1199347 0.85764525 1.3445189 -1.8423601 -515.77235 0 1431200 -515.77235 -515.77235 -0.00010535877 0.00014030892 0.00097407333 -0.0014304585 -515.77235 0 1431300 -515.77235 -515.77235 1.3823507e-05 -1.0060054e-05 3.376238e-05 1.7768194e-05 -515.77235 0 1431400 -515.77235 -515.77235 -2.5892182e-09 -1.3253343e-08 -7.2411785e-09 1.2726867e-08 -515.77235 0 1431420 -515.77235 -515.77235 -7.8478356e-09 -1.0602961e-08 -1.2270797e-08 -6.6974864e-10 -515.77235 0 Loop time of 0.804556 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.771334756 -515.772346995 -515.772346995 Force two-norm initial, final = 0.45396 1.37539e-11 Force max component initial, final = 0.430214 9.69209e-12 Final line search alpha, max atom move = 1 9.69209e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67028 | 0.67028 | 0.67028 | 0.0 | 83.31 Neigh | 0.037403 | 0.037403 | 0.037403 | 0.0 | 4.65 Comm | 0.024581 | 0.024581 | 0.024581 | 0.0 | 3.06 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.09 Other | | 0.07144 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431420 -515.79091 -515.79091 -3.2619534 -22.702317 140.60467 -127.68822 -515.79091 0 1431500 -515.791 -515.791 -2.033805 10.79863 -5.6620501 -11.237995 -515.791 0 1431600 -515.791 -515.791 -0.300477 -2.9161981 0.089742905 1.9250242 -515.791 0 1431700 -515.791 -515.791 -0.25560837 -0.37119574 0.043825803 -0.43945518 -515.791 0 1431800 -515.791 -515.791 0.011706804 0.054837299 -0.08271991 0.063003024 -515.791 0 1431900 -515.791 -515.791 -0.0039138449 -0.010191513 -0.0013185785 -0.00023144338 -515.791 0 1432000 -515.791 -515.791 -0.00031457648 -0.00021716609 -0.00039205246 -0.00033451087 -515.791 0 1432100 -515.791 -515.791 -5.7088089e-07 -1.768194e-07 3.3598815e-06 -4.8957047e-06 -515.791 0 1432200 -515.791 -515.791 4.862178e-08 8.9999883e-08 7.3714941e-08 -1.7849484e-08 -515.791 0 1432300 -515.791 -515.791 4.917546e-09 3.1299915e-09 1.568291e-08 -4.0602633e-09 -515.791 0 1432354 -515.791 -515.791 4.2678554e-10 3.870651e-11 1.4163367e-09 -1.7468663e-10 -515.791 0 Loop time of 1.28319 on 1 procs for 934 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.790909422 -515.790997828 -515.790997828 Force two-norm initial, final = 0.156453 2.22217e-12 Force max component initial, final = 0.111059 1.11865e-12 Final line search alpha, max atom move = 1 1.11865e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1049 | 1.1049 | 1.1049 | 0.0 | 86.11 Neigh | 0.021466 | 0.021466 | 0.021466 | 0.0 | 1.67 Comm | 0.037297 | 0.037297 | 0.037297 | 0.0 | 2.91 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.09 Other | | 0.1182 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432354 -515.77608 -515.77608 114.58457 -112.99146 222.788 233.95718 -515.77608 0 1432400 -515.77635 -515.77635 3.7537136 -0.63205156 11.055132 0.83806028 -515.77635 0 1432500 -515.77636 -515.77636 0.27954598 1.8842554 -0.11097698 -0.93464053 -515.77636 0 1432600 -515.77636 -515.77636 0.0046166134 0.0041229051 0.0046295412 0.005097394 -515.77636 0 1432700 -515.77636 -515.77636 9.4956762e-06 1.2533446e-06 -2.1077653e-07 2.7444461e-05 -515.77636 0 1432800 -515.77636 -515.77636 1.162215e-08 3.1079631e-07 1.5285365e-07 -4.2878352e-07 -515.77636 0 1432885 -515.77636 -515.77636 -4.3504155e-09 6.6317555e-08 -3.886833e-08 -4.0500471e-08 -515.77636 0 Loop time of 0.714293 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.776084449 -515.776356474 -515.776356474 Force two-norm initial, final = 0.280993 7.1854e-11 Force max component initial, final = 0.184794 5.23903e-11 Final line search alpha, max atom move = 1 5.23903e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61589 | 0.61589 | 0.61589 | 0.0 | 86.22 Neigh | 0.011225 | 0.011225 | 0.011225 | 0.0 | 1.57 Comm | 0.020869 | 0.020869 | 0.020869 | 0.0 | 2.92 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.09 Other | | 0.06556 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432885 -515.73183 -515.73183 127.58526 -316.98624 228.18127 471.56076 -515.73183 0 1432900 -515.73273 -515.73273 -6.6990516 46.06337 121.31672 -187.47725 -515.73273 0 1433000 -515.73284 -515.73284 -1.1005666 -1.0949233 -1.116735 -1.0900413 -515.73284 0 1433100 -515.73285 -515.73285 0.25958319 0.24144786 0.0070938016 0.53020792 -515.73285 0 1433200 -515.73285 -515.73285 -0.088506785 -0.19470455 0.095597035 -0.16641284 -515.73285 0 1433275 -515.73285 -515.73285 0.00170038 -0.00039811681 0.0047495149 0.00074974184 -515.73285 0 Loop time of 0.543579 on 1 procs for 390 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.731825548 -515.73284612 -515.73284612 Force two-norm initial, final = 0.506769 2.23814e-05 Force max component initial, final = 0.372495 4.64499e-06 Final line search alpha, max atom move = 1 4.64499e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44853 | 0.44853 | 0.44853 | 0.0 | 82.51 Neigh | 0.030402 | 0.030402 | 0.030402 | 0.0 | 5.59 Comm | 0.016697 | 0.016697 | 0.016697 | 0.0 | 3.07 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.08 Other | | 0.04743 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433275 -515.66709 -515.66709 84.978555 -564.54028 163.54679 655.92915 -515.66709 0 1433300 -515.66882 -515.66882 28.995658 15.993541 43.48751 27.505922 -515.66882 0 1433400 -515.66893 -515.66893 -1.1902714 -0.46718009 -0.5917395 -2.5118946 -515.66893 0 1433500 -515.66893 -515.66893 -0.63991303 0.41994479 -0.80598322 -1.5337007 -515.66893 0 1433600 -515.66893 -515.66893 -0.63987507 0.66675303 -1.291156 -1.2952223 -515.66893 0 1433700 -515.66893 -515.66893 0.020553164 0.12917157 -0.079910953 0.012398877 -515.66893 0 1433800 -515.66893 -515.66893 -0.00012717481 -0.00018908854 -0.00031762023 0.00012518433 -515.66893 0 1433900 -515.66893 -515.66893 -2.4038603e-06 -3.1952482e-06 -1.8364411e-06 -2.1798916e-06 -515.66893 0 1433998 -515.66893 -515.66893 -3.4881187e-10 1.0834065e-08 2.7118774e-08 -3.8999275e-08 -515.66893 0 Loop time of 0.986152 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.667094468 -515.668930393 -515.668930393 Force two-norm initial, final = 0.724408 8.08481e-11 Force max component initial, final = 0.518179 3.08045e-11 Final line search alpha, max atom move = 1 3.08045e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83489 | 0.83489 | 0.83489 | 0.0 | 84.66 Neigh | 0.032744 | 0.032744 | 0.032744 | 0.0 | 3.32 Comm | 0.029281 | 0.029281 | 0.029281 | 0.0 | 2.97 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.08 Other | | 0.08824 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433998 -515.73272 -515.73272 -98.269717 40.606966 285.49074 -620.90686 -515.73272 0 1434000 -515.73282 -515.73282 -159.08707 -187.63726 -223.38827 -66.23568 -515.73282 0 1434100 -515.7342 -515.7342 -3.7494514 7.0519145 -13.226562 -5.0737065 -515.7342 0 1434200 -515.7342 -515.7342 -1.1679492 -0.90542529 -1.4512802 -1.1471421 -515.7342 0 1434300 -515.7342 -515.7342 0.015604591 0.022541025 0.06676659 -0.042493841 -515.7342 0 1434400 -515.7342 -515.7342 -0.00022293924 -6.9118426e-05 -0.00039110379 -0.0002085955 -515.7342 0 1434500 -515.7342 -515.7342 1.0304491e-08 1.2858379e-08 1.4258248e-08 3.796847e-09 -515.7342 0 1434586 -515.7342 -515.7342 1.0700676e-08 8.3284826e-09 1.1174028e-08 1.2599517e-08 -515.7342 0 Loop time of 0.833952 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.732719668 -515.734199329 -515.734199329 Force two-norm initial, final = 0.568098 1.53224e-11 Force max component initial, final = 0.490553 9.95574e-12 Final line search alpha, max atom move = 1 9.95574e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70336 | 0.70336 | 0.70336 | 0.0 | 84.34 Neigh | 0.02927 | 0.02927 | 0.02927 | 0.0 | 3.51 Comm | 0.024795 | 0.024795 | 0.024795 | 0.0 | 2.97 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.08 Other | | 0.0757 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434586 -515.66254 -515.66254 118.19053 -528.55861 183.39282 699.73739 -515.66254 0 1434600 -515.66426 -515.66426 -4.3803567 -218.27378 134.34089 70.791822 -515.66426 0 1434700 -515.66454 -515.66454 1.3214584 1.3647432 -1.297533 3.897165 -515.66454 0 1434800 -515.66454 -515.66454 0.084740883 -0.85120991 0.22881374 0.87661882 -515.66454 0 1434900 -515.66454 -515.66454 -0.078268545 0.064904318 -0.14161493 -0.15809502 -515.66454 0 1434996 -515.66454 -515.66454 0.0021436501 0.0027897667 0.0011738284 0.0024673551 -515.66454 0 Loop time of 0.605932 on 1 procs for 410 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.66253725 -515.664537499 -515.664537499 Force two-norm initial, final = 0.738486 3.09115e-06 Force max component initial, final = 0.552784 2.20465e-06 Final line search alpha, max atom move = 1 2.20465e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48336 | 0.48336 | 0.48336 | 0.0 | 79.77 Neigh | 0.051757 | 0.051757 | 0.051757 | 0.0 | 8.54 Comm | 0.019034 | 0.019034 | 0.019034 | 0.0 | 3.14 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.08 Other | | 0.05117 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434996 -515.5887 -515.5887 174.84274 -416.24498 140.77554 799.99767 -515.5887 0 1435000 -515.59028 -515.59028 -784.92437 -863.71533 -799.48493 -691.57285 -515.59028 0 1435100 -515.59103 -515.59103 -14.379807 -11.265634 5.257489 -37.131276 -515.59103 0 1435200 -515.59104 -515.59104 -0.92302056 -1.6341277 -1.9027558 0.76782181 -515.59104 0 1435300 -515.59104 -515.59104 0.56779259 0.84790918 0.89811753 -0.042648936 -515.59104 0 1435400 -515.59104 -515.59104 -0.016648887 -0.048621862 0.054350148 -0.055674946 -515.59104 0 1435500 -515.59104 -515.59104 -0.00020575022 -0.00029708663 -0.00014523157 -0.00017493245 -515.59104 0 1435600 -515.59104 -515.59104 -0.00016315513 -0.00026959803 -8.1296214e-05 -0.00013857114 -515.59104 0 1435700 -515.59104 -515.59104 1.6535009e-07 4.3482108e-07 -5.4125031e-06 5.4737323e-06 -515.59104 0 1435800 -515.59104 -515.59104 -1.4053576e-07 -1.8785677e-07 -1.3428758e-07 -9.9462931e-08 -515.59104 0 1435900 -515.59104 -515.59104 -9.9893226e-09 5.1415764e-09 -2.4982667e-08 -1.0126877e-08 -515.59104 0 1435944 -515.59104 -515.59104 -3.1952767e-09 -4.0892916e-09 -5.1576639e-09 -3.388747e-10 -515.59104 0 Loop time of 1.31852 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.58870403 -515.591036226 -515.591036226 Force two-norm initial, final = 0.755857 7.89194e-12 Force max component initial, final = 0.632055 4.07525e-12 Final line search alpha, max atom move = 1 4.07525e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1184 | 1.1184 | 1.1184 | 0.0 | 84.82 Neigh | 0.040306 | 0.040306 | 0.040306 | 0.0 | 3.06 Comm | 0.039258 | 0.039258 | 0.039258 | 0.0 | 2.98 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.02 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.09 Other | | 0.1192 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435944 -515.5185 -515.5185 179.71239 -403.73727 138.40563 804.46881 -515.5185 0 1436000 -515.52064 -515.52064 -13.904559 -13.119777 -23.583381 -5.0105181 -515.52064 0 1436100 -515.52069 -515.52069 -2.5862551 -2.0988265 0.37091255 -6.0308514 -515.52069 0 1436200 -515.52069 -515.52069 -0.10808747 -0.041417886 0.030086984 -0.3129315 -515.52069 0 1436300 -515.52069 -515.52069 0.00037723942 0.00032331321 0.0003016156 0.00050678946 -515.52069 0 1436400 -515.52069 -515.52069 -1.0965957e-06 -6.8424608e-07 -1.2041745e-06 -1.4013665e-06 -515.52069 0 1436500 -515.52069 -515.52069 3.1093213e-08 2.6885529e-08 2.6889242e-08 3.9504869e-08 -515.52069 0 1436555 -515.52069 -515.52069 -4.5563239e-09 -4.2749849e-09 -8.5001872e-09 -8.937996e-10 -515.52069 0 Loop time of 0.840537 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.518499481 -515.520690364 -515.520690364 Force two-norm initial, final = 0.751608 7.76551e-12 Force max component initial, final = 0.635681 6.71737e-12 Final line search alpha, max atom move = 1 6.71737e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69624 | 0.69624 | 0.69624 | 0.0 | 82.83 Neigh | 0.044416 | 0.044416 | 0.044416 | 0.0 | 5.28 Comm | 0.02556 | 0.02556 | 0.02556 | 0.0 | 3.04 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.08 Other | | 0.07349 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436555 -515.45524 -515.45524 162.54661 -391.73815 137.65582 741.72215 -515.45524 0 1436600 -515.45693 -515.45693 -10.553971 -17.183119 2.1061819 -16.584977 -515.45693 0 1436700 -515.45698 -515.45698 1.8808391 -0.17798688 7.2281332 -1.4076289 -515.45698 0 1436800 -515.45699 -515.45699 -0.12648799 -1.0888264 0.69005245 0.019309997 -515.45699 0 1436900 -515.45699 -515.45699 0.49092196 0.28036695 0.76520504 0.42719389 -515.45699 0 1437000 -515.45699 -515.45699 -0.17213314 -0.19408585 -0.27016853 -0.052145054 -515.45699 0 1437100 -515.45699 -515.45699 -0.017109083 -0.029087505 0.0015708867 -0.023810629 -515.45699 0 1437200 -515.45699 -515.45699 2.1402267e-06 0.00061813819 6.522833e-05 -0.00067694584 -515.45699 0 1437264 -515.45699 -515.45699 0.00036631089 0.00029898238 0.00031401324 0.00048593705 -515.45699 0 Loop time of 0.967766 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.455244137 -515.456985449 -515.456985449 Force two-norm initial, final = 0.698133 6.08052e-07 Force max component initial, final = 0.586188 3.83998e-07 Final line search alpha, max atom move = 1 3.83998e-07 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82668 | 0.82668 | 0.82668 | 0.0 | 85.42 Neigh | 0.023718 | 0.023718 | 0.023718 | 0.0 | 2.45 Comm | 0.028448 | 0.028448 | 0.028448 | 0.0 | 2.94 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.09 Other | | 0.08791 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25097 ave 25097 max 25097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25097 Ave neighs/atom = 216.353 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437264 -515.4024 -515.4024 180.35586 -240.32173 133.4745 647.91481 -515.4024 0 1437300 -515.40355 -515.40355 -13.361023 -17.404505 -8.2566107 -14.421953 -515.40355 0 1437400 -515.40361 -515.40361 -4.1218131 -9.9553941 -5.1622431 2.752198 -515.40361 0 1437500 -515.40361 -515.40361 0.48817633 1.7398234 0.17481512 -0.45010956 -515.40361 0 1437600 -515.40361 -515.40361 0.21789035 -0.025466255 0.50750857 0.17162874 -515.40361 0 1437700 -515.40362 -515.40362 0.00081962676 0.0017907689 0.0012349365 -0.00056682511 -515.40362 0 1437800 -515.40362 -515.40362 7.7723583e-05 0.00048979836 -0.00015005871 -0.00010656891 -515.40362 0 1437873 -515.40362 -515.40362 -7.0573538e-06 -1.27827e-05 -6.1227708e-06 -2.2665911e-06 -515.40362 0 Loop time of 0.798917 on 1 procs for 609 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.402398311 -515.403615003 -515.403615003 Force two-norm initial, final = 0.577587 1.60684e-08 Force max component initial, final = 0.512123 1.01062e-08 Final line search alpha, max atom move = 1 1.01062e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67107 | 0.67107 | 0.67107 | 0.0 | 84.00 Neigh | 0.033274 | 0.033274 | 0.033274 | 0.0 | 4.16 Comm | 0.023895 | 0.023895 | 0.023895 | 0.0 | 2.99 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.09 Other | | 0.06984 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25091 ave 25091 max 25091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25091 Ave neighs/atom = 216.302 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437873 -515.3625 -515.3625 187.44764 -93.550607 132.69379 523.19972 -515.3625 0 1437900 -515.36314 -515.36314 -17.016283 -10.442593 -39.83435 -0.77190514 -515.36314 0 1438000 -515.3632 -515.3632 14.356191 5.2578878 7.1837861 30.626899 -515.3632 0 1438100 -515.3632 -515.3632 -0.47586153 2.5898683 -2.4734882 -1.5439646 -515.3632 0 1438200 -515.3632 -515.3632 -0.47459264 -0.54359154 -0.29855878 -0.58162761 -515.3632 0 1438300 -515.3632 -515.3632 -0.00013038176 -0.001565846 -0.0063045586 0.0074792594 -515.3632 0 1438400 -515.3632 -515.3632 -1.6465849e-07 -5.7449824e-07 2.8609652e-08 5.1913109e-08 -515.3632 0 1438420 -515.3632 -515.3632 -9.8156638e-07 -7.6319382e-07 -1.3850921e-06 -7.964132e-07 -515.3632 0 Loop time of 0.758655 on 1 procs for 547 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.362504974 -515.363203242 -515.363203242 Force two-norm initial, final = 0.447549 3.69053e-09 Force max component initial, final = 0.413607 1.09509e-09 Final line search alpha, max atom move = 1 1.09509e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63867 | 0.63867 | 0.63867 | 0.0 | 84.18 Neigh | 0.0288 | 0.0288 | 0.0288 | 0.0 | 3.80 Comm | 0.022649 | 0.022649 | 0.022649 | 0.0 | 2.99 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.08 Other | | 0.06773 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438420 -515.33695 -515.33695 175.87631 34.158016 113.65173 379.81917 -515.33695 0 1438500 -515.33723 -515.33723 2.3910017 8.507858 -1.8520563 0.5172033 -515.33723 0 1438600 -515.33724 -515.33724 -2.5493676 -0.49061591 -4.5608449 -2.5966421 -515.33724 0 1438700 -515.33724 -515.33724 1.5659335 3.0710149 -0.48827703 2.1150625 -515.33724 0 1438800 -515.33724 -515.33724 -0.10712285 -0.1475982 0.00022416892 -0.17399451 -515.33724 0 1438900 -515.33724 -515.33724 -0.0015119666 -0.0011637534 -0.001531334 -0.0018408126 -515.33724 0 1439000 -515.33724 -515.33724 -0.0001542987 -9.6848338e-05 -0.00050394553 0.00013789777 -515.33724 0 1439100 -515.33724 -515.33724 -3.0473357e-05 -6.0987683e-05 -2.7838663e-05 -2.5937255e-06 -515.33724 0 1439200 -515.33724 -515.33724 4.4604056e-09 4.5721193e-08 -3.7469974e-08 5.129997e-09 -515.33724 0 1439254 -515.33724 -515.33724 3.7510827e-10 3.0968466e-09 2.566029e-09 -4.5375508e-09 -515.33724 0 Loop time of 1.17158 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.33695068 -515.337242415 -515.337242415 Force two-norm initial, final = 0.321543 1.04568e-11 Force max component initial, final = 0.300302 3.58763e-12 Final line search alpha, max atom move = 1 3.58763e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99235 | 0.99235 | 0.99235 | 0.0 | 84.70 Neigh | 0.037572 | 0.037572 | 0.037572 | 0.0 | 3.21 Comm | 0.034713 | 0.034713 | 0.034713 | 0.0 | 2.96 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.09 Other | | 0.1057 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25099 ave 25099 max 25099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25099 Ave neighs/atom = 216.371 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439254 -515.32726 -515.32726 128.18663 108.58273 43.873453 232.10371 -515.32726 0 1439300 -515.32732 -515.32732 -3.8789043 -3.1808912 -4.4480769 -4.0077446 -515.32732 0 1439400 -515.32732 -515.32732 0.044069031 0.036527205 -0.048849022 0.14452891 -515.32732 0 1439500 -515.32732 -515.32732 -0.0022074691 -0.0025853492 -0.0033449877 -0.00069207042 -515.32732 0 1439600 -515.32732 -515.32732 0.00010628591 0.00010412408 0.00020573281 9.0008234e-06 -515.32732 0 1439700 -515.32732 -515.32732 -4.1913419e-08 -9.6994979e-08 3.0253342e-08 -5.8998621e-08 -515.32732 0 1439800 -515.32732 -515.32732 3.2091709e-08 5.1566312e-08 1.27347e-08 3.1974115e-08 -515.32732 0 1439813 -515.32732 -515.32732 -4.3748011e-09 -3.6991596e-09 -5.1529599e-09 -4.2722836e-09 -515.32732 0 Loop time of 0.759158 on 1 procs for 559 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.32725805 -515.327320832 -515.327320832 Force two-norm initial, final = 0.206685 6.41679e-12 Force max component initial, final = 0.183535 4.07506e-12 Final line search alpha, max atom move = 1 4.07506e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65657 | 0.65657 | 0.65657 | 0.0 | 86.49 Neigh | 0.010826 | 0.010826 | 0.010826 | 0.0 | 1.43 Comm | 0.02174 | 0.02174 | 0.02174 | 0.0 | 2.86 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.09 Other | | 0.06922 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439813 -515.33322 -515.33322 91.315941 192.10305 -23.873448 105.71822 -515.33322 0 1439900 -515.33328 -515.33328 -2.1346006 -0.20059703 -0.58491446 -5.6182903 -515.33328 0 1440000 -515.33328 -515.33328 -0.16266424 -0.56003082 0.78607213 -0.71403402 -515.33328 0 1440100 -515.33328 -515.33328 0.078777939 -0.14646636 0.18672831 0.19607187 -515.33328 0 1440200 -515.33328 -515.33328 0.050977483 0.085255851 0.045868704 0.021807895 -515.33328 0 1440300 -515.33328 -515.33328 0.00068982346 0.00019471055 0.0014230844 0.00045167547 -515.33328 0 1440400 -515.33328 -515.33328 6.799462e-06 1.5662356e-05 1.3504314e-06 3.3855991e-06 -515.33328 0 1440476 -515.33328 -515.33328 -5.1722791e-07 5.6151992e-07 -1.0576275e-05 8.4630715e-06 -515.33328 0 Loop time of 0.902982 on 1 procs for 663 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.333217322 -515.333282992 -515.333282992 Force two-norm initial, final = 0.179566 1.11232e-08 Force max component initial, final = 0.151917 8.36454e-09 Final line search alpha, max atom move = 1 8.36454e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78984 | 0.78984 | 0.78984 | 0.0 | 87.47 Neigh | 0.0024238 | 0.0024238 | 0.0024238 | 0.0 | 0.27 Comm | 0.025424 | 0.025424 | 0.025424 | 0.0 | 2.82 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.09 Other | | 0.0843 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440476 -515.35313 -515.35313 45.941297 257.25904 -38.492963 -80.942187 -515.35313 0 1440500 -515.35341 -515.35341 -1.9431479 -28.344127 3.3839455 19.130737 -515.35341 0 1440600 -515.35342 -515.35342 -0.55604913 1.7770224 3.9677056 -7.4128754 -515.35342 0 1440700 -515.35342 -515.35342 0.0058102593 0.0025346324 -0.12497608 0.13987222 -515.35342 0 1440800 -515.35342 -515.35342 -0.029356415 -0.012939664 -0.032871782 -0.042257798 -515.35342 0 1440822 -515.35342 -515.35342 0.0028029006 0.00031953698 0.0025880912 0.0055010736 -515.35342 0 Loop time of 0.482094 on 1 procs for 346 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.353130871 -515.353416986 -515.353416986 Force two-norm initial, final = 0.232415 7.7389e-06 Force max component initial, final = 0.203452 4.35069e-06 Final line search alpha, max atom move = 1 4.35069e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40224 | 0.40224 | 0.40224 | 0.0 | 83.44 Neigh | 0.022797 | 0.022797 | 0.022797 | 0.0 | 4.73 Comm | 0.014485 | 0.014485 | 0.014485 | 0.0 | 3.00 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.08 Other | | 0.04206 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25151 Ave neighs/atom = 216.819 Neighbor list builds = 35 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440822 -515.38639 -515.38639 -78.814076 243.19017 -56.508864 -423.12353 -515.38639 0 1440900 -515.38731 -515.38731 -10.982469 15.604562 -0.87450628 -47.677463 -515.38731 0 1441000 -515.38733 -515.38733 0.78545286 0.45963451 1.3548557 0.54186837 -515.38733 0 1441100 -515.38734 -515.38734 0.32309814 0.88367852 0.19540425 -0.10978835 -515.38734 0 1441200 -515.38734 -515.38734 -0.85167382 -1.0502014 -0.45579024 -1.0490298 -515.38734 0 1441300 -515.38734 -515.38734 -0.030685826 0.019651589 -0.054316995 -0.057392071 -515.38734 0 1441400 -515.38734 -515.38734 -0.024598862 -0.028194878 -0.021432287 -0.02416942 -515.38734 0 1441500 -515.38734 -515.38734 -0.00093559756 0.0014898198 -0.0014501395 -0.0028464729 -515.38734 0 1441550 -515.38734 -515.38734 6.1393961e-05 1.848746e-05 7.1318787e-05 9.4375637e-05 -515.38734 0 Loop time of 1.01875 on 1 procs for 728 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.386391128 -515.387336093 -515.387336093 Force two-norm initial, final = 0.411412 1.42521e-07 Force max component initial, final = 0.334626 7.46414e-08 Final line search alpha, max atom move = 1 7.46414e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85459 | 0.85459 | 0.85459 | 0.0 | 83.89 Neigh | 0.042811 | 0.042811 | 0.042811 | 0.0 | 4.20 Comm | 0.030358 | 0.030358 | 0.030358 | 0.0 | 2.98 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.08 Other | | 0.09 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441550 -515.43234 -515.43234 -183.30827 270.27514 -117.66972 -702.53022 -515.43234 0 1441600 -515.43403 -515.43403 -15.85234 -36.350303 10.308998 -21.515714 -515.43403 0 1441700 -515.4341 -515.4341 -1.4456922 -7.0561044 -3.2671194 5.9861472 -515.4341 0 1441800 -515.43411 -515.43411 -2.4485876 -2.1706971 -4.8077637 -0.36730209 -515.43411 0 1441900 -515.43411 -515.43411 -0.19034481 -0.10036185 -0.04737671 -0.42329586 -515.43411 0 1442000 -515.43411 -515.43411 -0.038910617 -0.10238942 0.066286605 -0.080629037 -515.43411 0 1442100 -515.43411 -515.43411 0.0031498532 0.021857364 -0.010846471 -0.0015613332 -515.43411 0 1442200 -515.43411 -515.43411 0.00071673908 0.0012492615 -0.0018337247 0.0027346804 -515.43411 0 1442300 -515.43411 -515.43411 -0.00026005705 -0.00063912535 -0.00062236377 0.00048131796 -515.43411 0 1442400 -515.43411 -515.43411 2.9294962e-07 2.902271e-07 3.5032161e-07 2.3830014e-07 -515.43411 0 1442500 -515.43411 -515.43411 -2.9346314e-08 -1.9107312e-08 -3.8377037e-08 -3.0554594e-08 -515.43411 0 1442502 -515.43411 -515.43411 8.0523896e-09 1.4881736e-08 4.0155003e-09 5.2599328e-09 -515.43411 0 Loop time of 1.35239 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.432340236 -515.434109534 -515.434109534 Force two-norm initial, final = 0.627229 1.44554e-11 Force max component initial, final = 0.55553 1.17641e-11 Final line search alpha, max atom move = 1 1.17641e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1424 | 1.1424 | 1.1424 | 0.0 | 84.47 Neigh | 0.048504 | 0.048504 | 0.048504 | 0.0 | 3.59 Comm | 0.039627 | 0.039627 | 0.039627 | 0.0 | 2.93 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.08 Other | | 0.1205 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 76 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442502 -515.48825 -515.48825 -214.0921 317.2102 -181.00296 -778.48355 -515.48825 0 1442600 -515.49064 -515.49064 0.25167051 -7.7328351 4.0555272 4.4323194 -515.49064 0 1442700 -515.49064 -515.49064 -0.56719607 -2.0558466 -1.8075994 2.1618578 -515.49064 0 1442800 -515.49064 -515.49064 -0.80240625 -1.5986047 -0.7277838 -0.080830223 -515.49064 0 1442900 -515.49064 -515.49064 -0.011237629 -0.41178799 0.081449306 0.2966258 -515.49064 0 1442931 -515.49064 -515.49064 -0.15604509 -0.17852969 -0.058081987 -0.23152358 -515.49064 0 Loop time of 0.645317 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.488251912 -515.490644962 -515.490644962 Force two-norm initial, final = 0.70869 0.000243581 Force max component initial, final = 0.615469 0.00018306 Final line search alpha, max atom move = 1 0.00018306 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5201 | 0.5201 | 0.5201 | 0.0 | 80.60 Neigh | 0.049123 | 0.049123 | 0.049123 | 0.0 | 7.61 Comm | 0.020272 | 0.020272 | 0.020272 | 0.0 | 3.14 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.08 Other | | 0.05523 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442931 -515.55135 -515.55135 -190.89871 341.16967 -179.87461 -733.99119 -515.55135 0 1443000 -515.55371 -515.55371 -28.539835 -42.429951 -51.991295 8.8017412 -515.55371 0 1443100 -515.55378 -515.55378 -0.053792309 -1.9401695 1.7635701 0.015222502 -515.55378 0 1443200 -515.55378 -515.55378 -0.65692104 0.33810062 -1.9012556 -0.40760808 -515.55378 0 1443300 -515.55378 -515.55378 -0.64286799 -0.34413161 0.58423176 -2.1687041 -515.55378 0 1443400 -515.55378 -515.55378 -0.059660841 -0.029497066 0.054232804 -0.20371826 -515.55378 0 1443500 -515.55378 -515.55378 -0.050149936 -0.039350797 -0.19659752 0.085498507 -515.55378 0 1443600 -515.55378 -515.55378 -0.010787749 -0.029667666 0.031268499 -0.03396408 -515.55378 0 1443700 -515.55378 -515.55378 -0.0016442055 -0.015763759 -0.0076546296 0.018485772 -515.55378 0 1443800 -515.55378 -515.55378 -2.7664446e-07 -9.1288876e-07 2.5976077e-07 -1.7680538e-07 -515.55378 0 1443900 -515.55378 -515.55378 -1.0550047e-07 1.8391519e-07 -4.6927263e-07 -3.1143982e-08 -515.55378 0 1443972 -515.55378 -515.55378 1.5193208e-09 -1.3708673e-09 2.594383e-09 3.3344467e-09 -515.55378 0 Loop time of 1.4512 on 1 procs for 1041 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.551352943 -515.553782564 -515.553782564 Force two-norm initial, final = 0.687866 9.45866e-12 Force max component initial, final = 0.58015 2.63582e-12 Final line search alpha, max atom move = 1 2.63582e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2417 | 1.2417 | 1.2417 | 0.0 | 85.56 Neigh | 0.035814 | 0.035814 | 0.035814 | 0.0 | 2.47 Comm | 0.04217 | 0.04217 | 0.04217 | 0.0 | 2.91 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.09 Other | | 0.13 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443972 -515.61493 -515.61493 -172.91981 394.88305 -241.71654 -671.92594 -515.61493 0 1444000 -515.61688 -515.61688 -3.471758 23.393525 -7.3814397 -26.427359 -515.61688 0 1444100 -515.61708 -515.61708 -2.3027909 5.099016 -1.9857115 -10.021677 -515.61708 0 1444200 -515.61708 -515.61708 -0.49789913 2.0758578 0.029930157 -3.5994853 -515.61708 0 1444300 -515.61708 -515.61708 -0.84164106 -1.6196168 0.07913153 -0.98443794 -515.61708 0 1444400 -515.61708 -515.61708 0.00096361736 -0.0036782 0.017770965 -0.011201913 -515.61708 0 1444500 -515.61708 -515.61708 -0.003261637 -0.0045112145 -0.0017123531 -0.0035613435 -515.61708 0 1444509 -515.61708 -515.61708 -0.00073235793 -0.00097437964 -0.00061586052 -0.00060683362 -515.61708 0 Loop time of 0.780161 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.614934013 -515.617081992 -515.617081992 Force two-norm initial, final = 0.675058 1.06093e-06 Force max component initial, final = 0.530976 7.69678e-07 Final line search alpha, max atom move = 1 7.69678e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63191 | 0.63191 | 0.63191 | 0.0 | 81.00 Neigh | 0.056876 | 0.056876 | 0.056876 | 0.0 | 7.29 Comm | 0.024179 | 0.024179 | 0.024179 | 0.0 | 3.10 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.08 Other | | 0.06646 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444509 -515.67123 -515.67123 -130.51969 419.58795 -272.85038 -538.29663 -515.67123 0 1444600 -515.67272 -515.67272 -29.859175 17.634962 -23.210502 -84.001986 -515.67272 0 1444700 -515.67275 -515.67275 -0.39560499 -0.47284606 0.52136444 -1.2353333 -515.67275 0 1444800 -515.67275 -515.67275 -1.978725 -2.2277955 -1.7783995 -1.9299801 -515.67275 0 1444900 -515.67275 -515.67275 -0.25548606 0.081051283 -0.52695381 -0.32055565 -515.67275 0 1445000 -515.67275 -515.67275 -0.28162631 -0.44115191 0.034440719 -0.43816774 -515.67275 0 1445100 -515.67275 -515.67275 -0.0035240208 0.007247686 -0.0149276 -0.0028921484 -515.67275 0 1445200 -515.67275 -515.67275 -0.00041006327 -0.0016634837 0.00027996043 0.00015333347 -515.67275 0 1445243 -515.67275 -515.67275 1.4027982e-05 1.9315374e-05 2.9792417e-05 -7.0238456e-06 -515.67275 0 Loop time of 1.06164 on 1 procs for 734 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67123248 -515.672749392 -515.672749392 Force two-norm initial, final = 0.604284 4.24161e-08 Force max component initial, final = 0.425297 2.35381e-08 Final line search alpha, max atom move = 1 2.35381e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89104 | 0.89104 | 0.89104 | 0.0 | 83.93 Neigh | 0.043742 | 0.043742 | 0.043742 | 0.0 | 4.12 Comm | 0.031475 | 0.031475 | 0.031475 | 0.0 | 2.96 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.09 Other | | 0.09428 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445243 -515.71071 -515.71071 -130.58369 250.21451 -295.75184 -346.21376 -515.71071 0 1445300 -515.71141 -515.71141 27.805419 26.754363 18.251413 38.41048 -515.71141 0 1445400 -515.71144 -515.71144 1.900574 0.60451471 8.7946207 -3.6974133 -515.71144 0 1445500 -515.71144 -515.71144 0.42031304 3.1799509 -3.9911732 2.0721614 -515.71144 0 1445600 -515.71144 -515.71144 0.21391635 0.27413491 0.13494186 0.23267228 -515.71144 0 1445700 -515.71144 -515.71144 0.0067085599 0.025787893 0.027248394 -0.032910608 -515.71144 0 1445800 -515.71144 -515.71144 0.00040638185 0.00039868596 0.00046018591 0.00036027369 -515.71144 0 1445817 -515.71144 -515.71144 -0.0016504627 -0.0053787305 -0.0037529827 0.0041803251 -515.71144 0 Loop time of 0.840163 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.710711466 -515.711442012 -515.711442012 Force two-norm initial, final = 0.425745 6.19857e-06 Force max component initial, final = 0.273495 4.24772e-06 Final line search alpha, max atom move = 1 4.24772e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68403 | 0.68403 | 0.68403 | 0.0 | 81.42 Neigh | 0.058463 | 0.058463 | 0.058463 | 0.0 | 6.96 Comm | 0.025807 | 0.025807 | 0.025807 | 0.0 | 3.07 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.08 Other | | 0.07107 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 89 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445817 -515.72452 -515.72452 -51.450906 140.25863 -269.36177 -25.249579 -515.72452 0 1445900 -515.72463 -515.72463 5.6459568 7.0210225 4.1279222 5.7889257 -515.72463 0 1446000 -515.72464 -515.72464 -1.6623482 -2.2801937 -1.3687653 -1.3380856 -515.72464 0 1446100 -515.72464 -515.72464 0.97918027 2.1939128 0.010876246 0.73275174 -515.72464 0 1446200 -515.72464 -515.72464 -0.23938295 -0.13677539 -0.2021784 -0.37919506 -515.72464 0 1446300 -515.72464 -515.72464 0.016844608 0.0078284732 0.060185912 -0.017480562 -515.72464 0 1446400 -515.72464 -515.72464 -0.01632883 -0.042370163 -0.011112068 0.0044957415 -515.72464 0 1446500 -515.72464 -515.72464 -0.011224091 -0.016667593 -0.0058916713 -0.01111301 -515.72464 0 1446600 -515.72464 -515.72464 -2.0848626e-05 0.00022186629 -0.00010765195 -0.00017676022 -515.72464 0 1446700 -515.72464 -515.72464 -3.2208178e-07 1.2524516e-06 -2.5279595e-06 3.0926259e-07 -515.72464 0 1446800 -515.72464 -515.72464 -8.6676806e-10 -1.0075721e-08 -1.2243643e-08 1.9719059e-08 -515.72464 0 1446900 -515.72464 -515.72464 7.8772112e-09 2.2168193e-08 -9.618897e-09 1.1082337e-08 -515.72464 0 1447000 -515.72464 -515.72464 1.8926296e-11 -6.3093285e-10 1.5473036e-09 -8.5959186e-10 -515.72464 0 1447032 -515.72464 -515.72464 -3.9568619e-09 -2.6913218e-10 -6.0384041e-09 -5.5630496e-09 -515.72464 0 Loop time of 1.69111 on 1 procs for 1215 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.724523139 -515.724641806 -515.724641806 Force two-norm initial, final = 0.243877 6.75303e-12 Force max component initial, final = 0.212757 4.76983e-12 Final line search alpha, max atom move = 1 4.76983e-12 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4605 | 1.4605 | 1.4605 | 0.0 | 86.37 Neigh | 0.028504 | 0.028504 | 0.028504 | 0.0 | 1.69 Comm | 0.048346 | 0.048346 | 0.048346 | 0.0 | 2.86 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.02 Modify | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 0.09 Other | | 0.152 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447032 -515.70621 -515.70621 77.984919 113.37072 -198.19237 318.77641 -515.70621 0 1447100 -515.70659 -515.70659 -2.1643136 -2.617469 -2.5187586 -1.3567132 -515.70659 0 1447200 -515.70659 -515.70659 1.3080464 -0.22171673 -0.31427742 4.4601332 -515.70659 0 1447300 -515.70659 -515.70659 0.065930775 -0.075867775 -0.52042335 0.79408345 -515.70659 0 1447400 -515.70659 -515.70659 -0.054091935 0.27540144 -0.34411366 -0.093563582 -515.70659 0 1447500 -515.70659 -515.70659 0.0062066529 0.0013383972 0.013564519 0.0037170425 -515.70659 0 1447600 -515.70659 -515.70659 0.00057205921 0.0019289282 -0.0015697887 0.0013570381 -515.70659 0 1447700 -515.70659 -515.70659 2.6932153e-06 7.8772156e-06 -1.3930921e-06 1.5955224e-06 -515.70659 0 1447800 -515.70659 -515.70659 4.1327808e-09 1.1215692e-08 9.260018e-09 -8.0773676e-09 -515.70659 0 1447900 -515.70659 -515.70659 2.7045222e-09 5.9030831e-09 7.4603433e-10 1.4644491e-09 -515.70659 0 1447919 -515.70659 -515.70659 -1.0778698e-09 -1.1391597e-09 -1.3353139e-09 -7.5913558e-10 -515.70659 0 Loop time of 1.21412 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.706212462 -515.706588123 -515.706588123 Force two-norm initial, final = 0.320154 2.24514e-12 Force max component initial, final = 0.251776 1.05483e-12 Final line search alpha, max atom move = 1 1.05483e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.052 | 1.052 | 1.052 | 0.0 | 86.65 Neigh | 0.01776 | 0.01776 | 0.01776 | 0.0 | 1.46 Comm | 0.034314 | 0.034314 | 0.034314 | 0.0 | 2.83 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.09 Other | | 0.1087 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447919 -515.65556 -515.65556 206.05937 94.633898 -142.39481 665.93903 -515.65556 0 1448000 -515.65724 -515.65724 -51.299355 -46.861004 -38.513351 -68.52371 -515.65724 0 1448100 -515.65727 -515.65727 -2.958872 -1.6985555 -3.0144769 -4.1635836 -515.65727 0 1448200 -515.65727 -515.65727 -0.82673059 0.13266092 0.12330742 -2.7361601 -515.65727 0 1448300 -515.65727 -515.65727 0.3244442 -0.60873399 0.59287879 0.9891878 -515.65727 0 1448400 -515.65727 -515.65727 0.1779713 0.033475499 0.25229767 0.24814075 -515.65727 0 1448448 -515.65727 -515.65727 0.038680321 0.0651214 0.045049381 0.0058701836 -515.65727 0 Loop time of 0.771444 on 1 procs for 529 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.655563736 -515.6572679 -515.6572679 Force two-norm initial, final = 0.572963 6.97878e-05 Force max component initial, final = 0.526013 5.14485e-05 Final line search alpha, max atom move = 1 5.14485e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63007 | 0.63007 | 0.63007 | 0.0 | 81.67 Neigh | 0.051044 | 0.051044 | 0.051044 | 0.0 | 6.62 Comm | 0.023583 | 0.023583 | 0.023583 | 0.0 | 3.06 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.09 Other | | 0.06594 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448448 -515.57914 -515.57914 253.61679 -10.087125 -141.40821 912.3457 -515.57914 0 1448500 -515.5827 -515.5827 -18.606483 -15.012415 -31.444177 -9.3628574 -515.5827 0 1448600 -515.5828 -515.5828 -1.2753221 4.5576444 -4.6607976 -3.7228132 -515.5828 0 1448700 -515.58281 -515.58281 -0.5698134 -0.65622327 0.38218438 -1.4354013 -515.58281 0 1448800 -515.58281 -515.58281 -0.0032843794 -0.020193928 -0.009756329 0.020097119 -515.58281 0 1448900 -515.58281 -515.58281 -0.0018011367 -0.0023898866 -0.0007223386 -0.0022911849 -515.58281 0 1449000 -515.58281 -515.58281 2.4809321e-06 1.6836426e-06 3.6460858e-06 2.1130678e-06 -515.58281 0 1449100 -515.58281 -515.58281 -9.4135153e-10 -3.7828837e-09 2.8538332e-09 -1.8950041e-09 -515.58281 0 1449130 -515.58281 -515.58281 4.2142073e-09 4.342813e-09 5.9634355e-09 2.3363735e-09 -515.58281 0 Loop time of 0.988503 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.579139394 -515.58280552 -515.58280552 Force two-norm initial, final = 0.777922 7.22784e-12 Force max component initial, final = 0.720776 4.71263e-12 Final line search alpha, max atom move = 1 4.71263e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82971 | 0.82971 | 0.82971 | 0.0 | 83.94 Neigh | 0.041389 | 0.041389 | 0.041389 | 0.0 | 4.19 Comm | 0.029183 | 0.029183 | 0.029183 | 0.0 | 2.95 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.08 Other | | 0.08723 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449130 -515.48715 -515.48715 256.79584 -219.80686 -146.52419 1136.7186 -515.48715 0 1449200 -515.49208 -515.49208 -15.290108 -12.668643 -14.89007 -18.311611 -515.49208 0 1449300 -515.49212 -515.49212 3.7330713 7.1184523 1.474744 2.6060175 -515.49212 0 1449400 -515.49212 -515.49212 0.1305479 0.23789031 0.16529102 -0.011537636 -515.49212 0 1449447 -515.49212 -515.49212 -0.10905783 -0.23975864 -0.031442605 -0.05597223 -515.49212 0 Loop time of 0.473076 on 1 procs for 317 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.487154305 -515.492121673 -515.492121673 Force two-norm initial, final = 0.979889 0.000196662 Force max component initial, final = 0.898268 0.000189537 Final line search alpha, max atom move = 1 0.000189537 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37242 | 0.37242 | 0.37242 | 0.0 | 78.72 Neigh | 0.045952 | 0.045952 | 0.045952 | 0.0 | 9.71 Comm | 0.015214 | 0.015214 | 0.015214 | 0.0 | 3.22 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.08 Other | | 0.03902 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25132 ave 25132 max 25132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25132 Ave neighs/atom = 216.655 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449447 -515.38678 -515.38678 318.36739 -273.83908 -59.950022 1288.8913 -515.38678 0 1449500 -515.39274 -515.39274 57.003937 29.459303 -12.170226 153.72274 -515.39274 0 1449600 -515.39287 -515.39287 -10.870711 -7.7434884 -13.08186 -11.786786 -515.39287 0 1449700 -515.39287 -515.39287 -1.0239794 -1.2925025 -1.0521394 -0.72729633 -515.39287 0 1449800 -515.39287 -515.39287 -0.13190661 0.56633441 -0.40769 -0.55436423 -515.39287 0 1449900 -515.39287 -515.39287 -0.00019001402 2.3610087e-05 0.0030572007 -0.0036508528 -515.39287 0 1450000 -515.39287 -515.39287 -1.9179939e-06 -7.0638349e-06 -3.1714667e-06 4.48132e-06 -515.39287 0 1450100 -515.39287 -515.39287 3.8997124e-07 1.3747224e-06 4.4640178e-07 -6.5121044e-07 -515.39287 0 1450121 -515.39287 -515.39287 6.245777e-07 8.5879012e-07 2.8797885e-07 7.2696412e-07 -515.39287 0 Loop time of 1.01108 on 1 procs for 674 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.386779932 -515.392869468 -515.392869468 Force two-norm initial, final = 1.10744 9.45678e-10 Force max component initial, final = 1.01876 6.79098e-10 Final line search alpha, max atom move = 1 6.79098e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81804 | 0.81804 | 0.81804 | 0.0 | 80.91 Neigh | 0.074699 | 0.074699 | 0.074699 | 0.0 | 7.39 Comm | 0.030913 | 0.030913 | 0.030913 | 0.0 | 3.06 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.08 Other | | 0.08641 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450121 -515.28603 -515.28603 411.53688 -191.74145 13.318642 1413.0335 -515.28603 0 1450200 -515.2929 -515.2929 40.018897 52.458575 -10.766174 78.364291 -515.2929 0 1450300 -515.29294 -515.29294 0.22870132 -1.0531927 -1.9435203 3.6828169 -515.29294 0 1450400 -515.29294 -515.29294 0.073868266 -0.037414832 0.21257438 0.04644525 -515.29294 0 1450500 -515.29294 -515.29294 -0.0013786513 0.024889694 -0.016349846 -0.012675802 -515.29294 0 1450600 -515.29294 -515.29294 -0.0021024608 -0.002474888 -0.0016440898 -0.0021884046 -515.29294 0 1450700 -515.29294 -515.29294 -3.9975441e-05 3.7542361e-05 -6.3399671e-05 -9.4069014e-05 -515.29294 0 1450724 -515.29294 -515.29294 -7.8034904e-06 -6.7297366e-06 -1.8911917e-06 -1.4789543e-05 -515.29294 0 Loop time of 0.890344 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.286032186 -515.292936475 -515.292936475 Force two-norm initial, final = 1.19405 1.91225e-08 Force max component initial, final = 1.11717 1.16918e-08 Final line search alpha, max atom move = 1 1.16918e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72772 | 0.72772 | 0.72772 | 0.0 | 81.73 Neigh | 0.056933 | 0.056933 | 0.056933 | 0.0 | 6.39 Comm | 0.027829 | 0.027829 | 0.027829 | 0.0 | 3.13 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.08 Other | | 0.07698 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450724 -515.19272 -515.19272 411.1556 -250.89743 64.132769 1420.2315 -515.19272 0 1450800 -515.19935 -515.19935 -15.327276 -32.593116 0.16208454 -13.550796 -515.19935 0 1450900 -515.19939 -515.19939 -6.3747334 -9.151478 -4.9210238 -5.0516983 -515.19939 0 1451000 -515.19939 -515.19939 -1.1322694 2.0530321 -1.2138668 -4.2359736 -515.19939 0 1451100 -515.19939 -515.19939 0.0030850021 0.021469339 0.018294477 -0.03050881 -515.19939 0 1451200 -515.19939 -515.19939 -0.00079886576 -0.0016137453 -0.0017758387 0.00099298679 -515.19939 0 1451270 -515.19939 -515.19939 -5.5347298e-05 2.3251171e-06 -9.3483709e-05 -7.4883303e-05 -515.19939 0 Loop time of 0.787647 on 1 procs for 546 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.192717154 -515.199393767 -515.199393767 Force two-norm initial, final = 1.20376 1.45412e-07 Force max component initial, final = 1.12325 7.39571e-08 Final line search alpha, max atom move = 1 7.39571e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64998 | 0.64998 | 0.64998 | 0.0 | 82.52 Neigh | 0.044474 | 0.044474 | 0.044474 | 0.0 | 5.65 Comm | 0.023865 | 0.023865 | 0.023865 | 0.0 | 3.03 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.08 Other | | 0.06858 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451270 -515.1103 -515.1103 399.58698 -198.34718 38.662958 1358.4452 -515.1103 0 1451300 -515.11581 -515.11581 -15.487723 -5.070245 -3.5039314 -37.888993 -515.11581 0 1451400 -515.11614 -515.11614 1.4809739 -5.8007557 3.872627 6.3710503 -515.11614 0 1451500 -515.11614 -515.11614 -5.6070334 -4.6690085 -7.207287 -4.9448048 -515.11614 0 1451600 -515.11614 -515.11614 -1.5376609 -2.190479 -1.964068 -0.45843583 -515.11614 0 1451700 -515.11614 -515.11614 0.055144766 0.11147075 0.17227611 -0.11831256 -515.11614 0 1451800 -515.11614 -515.11614 0.0002806746 0.00026558458 0.0003239078 0.00025253141 -515.11614 0 1451900 -515.11614 -515.11614 9.2588828e-05 9.1450571e-05 1.0904381e-05 0.00017541153 -515.11614 0 1452000 -515.11614 -515.11614 -1.8506299e-08 2.8458279e-08 6.6101016e-08 -1.5007819e-07 -515.11614 0 1452081 -515.11614 -515.11614 -6.0400898e-09 -9.6002804e-09 1.8643543e-09 -1.0384343e-08 -515.11614 0 Loop time of 1.15693 on 1 procs for 811 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.110301546 -515.116144424 -515.116144424 Force two-norm initial, final = 1.14207 1.42691e-11 Force max component initial, final = 1.07477 8.21517e-12 Final line search alpha, max atom move = 1 8.21517e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9537 | 0.9537 | 0.9537 | 0.0 | 82.43 Neigh | 0.063725 | 0.063725 | 0.063725 | 0.0 | 5.51 Comm | 0.035074 | 0.035074 | 0.035074 | 0.0 | 3.03 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.08 Other | | 0.1032 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 97 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452081 -515.04091 -515.04091 338.16887 -284.26851 67.72989 1231.0452 -515.04091 0 1452100 -515.04496 -515.04496 4.5482613 -6.2304297 -105.6419 125.51711 -515.04496 0 1452200 -515.04549 -515.04549 2.0062796 3.9003921 1.5090846 0.60936212 -515.04549 0 1452300 -515.0455 -515.0455 0.19597667 0.40104618 -3.7176404 3.9045242 -515.0455 0 1452400 -515.0455 -515.0455 -0.49318607 1.7216666 -2.8918214 -0.30940346 -515.0455 0 1452500 -515.0455 -515.0455 0.020043175 0.0286836 0.029536529 0.0019093965 -515.0455 0 1452600 -515.0455 -515.0455 0.01582891 -0.0021370744 0.023489479 0.026134324 -515.0455 0 1452700 -515.0455 -515.0455 0.0047420387 0.0068519504 0.0062487529 0.0011254129 -515.0455 0 1452800 -515.0455 -515.0455 5.0220389e-05 3.5495757e-05 -5.4128337e-05 0.00016929375 -515.0455 0 1452900 -515.0455 -515.0455 0.0011946664 0.0015668321 0.00072581779 0.0012913493 -515.0455 0 1452927 -515.0455 -515.0455 -0.00013248027 -0.00026921821 0.00027952032 -0.00040774292 -515.0455 0 Loop time of 1.00934 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.040905327 -515.04550015 -515.04550015 Force two-norm initial, final = 1.04711 4.45929e-07 Force max component initial, final = 0.974319 3.22682e-07 Final line search alpha, max atom move = 1 3.22682e-07 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84766 | 0.84766 | 0.84766 | 0.0 | 83.98 Neigh | 0.048426 | 0.048426 | 0.048426 | 0.0 | 4.80 Comm | 0.029788 | 0.029788 | 0.029788 | 0.0 | 2.95 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.09 Other | | 0.08243 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452927 -514.98459 -514.98459 287.74153 -248.38053 29.359411 1082.2457 -514.98459 0 1453000 -514.98779 -514.98779 -7.0398791 -85.022447 -22.665274 86.568084 -514.98779 0 1453100 -514.98785 -514.98785 0.57833442 2.463195 -1.3961443 0.66795256 -514.98785 0 1453200 -514.98786 -514.98786 2.1628931 0.27020216 6.4761817 -0.25770449 -514.98786 0 1453300 -514.98786 -514.98786 0.028275091 0.019035158 0.066948759 -0.0011586442 -514.98786 0 1453400 -514.98786 -514.98786 0.00334745 0.0034893204 -0.0076320038 0.014185033 -514.98786 0 1453500 -514.98786 -514.98786 -7.4831143e-05 -8.5369709e-05 8.7611668e-05 -0.00022673539 -514.98786 0 1453600 -514.98786 -514.98786 8.1086886e-07 2.7107067e-06 -9.0696951e-06 8.791595e-06 -514.98786 0 1453700 -514.98786 -514.98786 1.1385763e-08 1.2705462e-08 1.0066961e-08 1.1384865e-08 -514.98786 0 1453800 -514.98786 -514.98786 1.352775e-09 -1.148197e-08 9.3249553e-09 6.2153394e-09 -514.98786 0 1453804 -514.98786 -514.98786 3.200242e-09 -1.0933005e-08 1.1848679e-08 8.6850523e-09 -514.98786 0 Loop time of 1.07432 on 1 procs for 877 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.984593308 -514.987856768 -514.987856768 Force two-norm initial, final = 0.915344 1.4593e-11 Force max component initial, final = 0.856819 9.38274e-12 Final line search alpha, max atom move = 1 9.38274e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91577 | 0.91577 | 0.91577 | 0.0 | 85.24 Neigh | 0.034765 | 0.034765 | 0.034765 | 0.0 | 3.24 Comm | 0.031474 | 0.031474 | 0.031474 | 0.0 | 2.93 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.09 Other | | 0.0912 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453804 -514.94174 -514.94174 248.33497 -160.63171 49.8346 855.80202 -514.94174 0 1453900 -514.94371 -514.94371 -3.0652165 -3.8659279 -4.0358504 -1.2938712 -514.94371 0 1454000 -514.94371 -514.94371 3.8106968 3.323901 4.2865265 3.8216629 -514.94371 0 1454100 -514.94371 -514.94371 1.0532597 -1.1487236 2.4226185 1.8858842 -514.94371 0 1454200 -514.94371 -514.94371 0.066556188 -0.075877717 0.17003483 0.10551145 -514.94371 0 1454300 -514.94371 -514.94371 0.0056710899 0.0061219657 0.0061444331 0.0047468709 -514.94371 0 1454400 -514.94371 -514.94371 0.01436902 -0.010363597 0.041537207 0.011933452 -514.94371 0 1454500 -514.94371 -514.94371 0.00013113767 0.00015325626 3.1734686e-05 0.00020842205 -514.94371 0 1454600 -514.94371 -514.94371 -4.0284707e-07 -5.497981e-07 -7.024599e-07 4.37168e-08 -514.94371 0 1454688 -514.94371 -514.94371 -1.1398742e-09 -3.4398162e-09 -6.7917633e-10 6.9936985e-10 -514.94371 0 Loop time of 1.06049 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.941739939 -514.943712167 -514.943712167 Force two-norm initial, final = 0.719497 1.02077e-11 Force max component initial, final = 0.677715 2.72471e-12 Final line search alpha, max atom move = 1 2.72471e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90964 | 0.90964 | 0.90964 | 0.0 | 85.77 Neigh | 0.029336 | 0.029336 | 0.029336 | 0.0 | 2.77 Comm | 0.031283 | 0.031283 | 0.031283 | 0.0 | 2.95 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.09 Other | | 0.08914 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454688 -514.91179 -514.91179 138.41201 -122.20446 -11.338718 548.7792 -514.91179 0 1454700 -514.91258 -514.91258 -11.756918 -33.856632 0.81171939 -2.2258422 -514.91258 0 1454800 -514.91272 -514.91272 0.48682962 -3.3982904 3.7665561 1.0922232 -514.91272 0 1454900 -514.91272 -514.91272 3.0420852 5.5226783 2.6707858 0.93279158 -514.91272 0 1455000 -514.91272 -514.91272 -0.34773949 -1.5691987 -0.32075614 0.84673634 -514.91272 0 1455100 -514.91272 -514.91272 0.37210013 0.46272499 0.17619218 0.47738323 -514.91272 0 1455200 -514.91272 -514.91272 0.077351831 0.13457743 0.11350047 -0.016022399 -514.91272 0 1455242 -514.91272 -514.91272 -0.14365255 -0.16676307 -0.10230965 -0.16188492 -514.91272 0 Loop time of 0.655302 on 1 procs for 554 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.911794627 -514.912723036 -514.912723036 Force two-norm initial, final = 0.467546 0.000203499 Force max component initial, final = 0.434663 0.000132105 Final line search alpha, max atom move = 1 0.000132105 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55641 | 0.55641 | 0.55641 | 0.0 | 84.91 Neigh | 0.023452 | 0.023452 | 0.023452 | 0.0 | 3.58 Comm | 0.019458 | 0.019458 | 0.019458 | 0.0 | 2.97 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.09 Other | | 0.05529 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455242 -514.89382 -514.89382 33.418853 -80.716848 -77.728376 258.70178 -514.89382 0 1455300 -514.89409 -514.89409 0.86288381 2.7641314 2.8085697 -2.9840496 -514.89409 0 1455400 -514.89409 -514.89409 -0.19836726 -1.5195413 0.52765515 0.39678436 -514.89409 0 1455500 -514.89409 -514.89409 0.079696461 0.018439927 0.055974414 0.16467504 -514.89409 0 1455600 -514.89409 -514.89409 -0.006065665 -0.0021544081 -0.002959316 -0.013083271 -514.89409 0 1455668 -514.89409 -514.89409 3.9913292e-06 3.9359098e-06 3.9769786e-06 4.0610992e-06 -514.89409 0 Loop time of 0.49062 on 1 procs for 426 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.893818432 -514.894090809 -514.894090809 Force two-norm initial, final = 0.237692 7.97502e-09 Force max component initial, final = 0.204927 3.21682e-09 Final line search alpha, max atom move = 0.5 1.60841e-09 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41839 | 0.41839 | 0.41839 | 0.0 | 85.28 Neigh | 0.01545 | 0.01545 | 0.01545 | 0.0 | 3.15 Comm | 0.014469 | 0.014469 | 0.014469 | 0.0 | 2.95 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.09 Other | | 0.04179 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455668 -514.88786 -514.88786 9.2428072 4.1523349 -59.30041 82.876497 -514.88786 0 1455700 -514.8879 -514.8879 0.91372134 1.0897662 1.1122528 0.53914507 -514.8879 0 1455800 -514.8879 -514.8879 -0.023094372 0.041608574 -0.19134669 0.080455001 -514.8879 0 1455900 -514.8879 -514.8879 -0.075258563 -0.059551928 -0.11885739 -0.047366369 -514.8879 0 1456000 -514.8879 -514.8879 0.0004315123 0.00068373304 0.00023249889 0.00037830496 -514.8879 0 1456100 -514.8879 -514.8879 1.3410025e-08 2.1005309e-07 -2.2472344e-07 5.4900422e-08 -514.8879 0 1456200 -514.8879 -514.8879 7.3099085e-09 1.6882108e-08 9.9120733e-09 -4.8644559e-09 -514.8879 0 1456300 -514.8879 -514.8879 2.3563621e-08 2.303013e-08 5.8148198e-08 -1.0487466e-08 -514.8879 0 1456308 -514.8879 -514.8879 2.3043793e-08 6.7522739e-09 4.0842739e-08 2.1536365e-08 -514.8879 0 Loop time of 0.708606 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.887859524 -514.887896777 -514.887896777 Force two-norm initial, final = 0.0862393 3.92985e-11 Force max component initial, final = 0.0656518 3.23553e-11 Final line search alpha, max atom move = 1 3.23553e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61884 | 0.61884 | 0.61884 | 0.0 | 87.33 Neigh | 0.0076244 | 0.0076244 | 0.0076244 | 0.0 | 1.08 Comm | 0.020366 | 0.020366 | 0.020366 | 0.0 | 2.87 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.09 Other | | 0.06098 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456308 -514.89432 -514.89432 -23.800076 80.280996 -43.142744 -108.53848 -514.89432 0 1456400 -514.89437 -514.89437 1.2622286 -0.0073149231 0.73629547 3.0577053 -514.89437 0 1456500 -514.89437 -514.89437 0.10051436 0.15797198 0.10641321 0.037157886 -514.89437 0 1456600 -514.89437 -514.89437 -0.0041141997 -0.0051426942 -0.0083034482 0.0011035434 -514.89437 0 1456700 -514.89437 -514.89437 0.0001904863 1.5627155e-05 0.00016280363 0.0003930281 -514.89437 0 1456800 -514.89437 -514.89437 7.3045753e-09 1.5201077e-08 8.2151045e-09 -1.5024561e-09 -514.89437 0 1456851 -514.89437 -514.89437 -1.1297942e-08 -2.1311653e-08 8.299362e-09 -2.0881534e-08 -514.89437 0 Loop time of 0.624586 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.894322511 -514.894368937 -514.894368937 Force two-norm initial, final = 0.11654 2.53272e-11 Force max component initial, final = 0.0859813 1.68816e-11 Final line search alpha, max atom move = 1 1.68816e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54678 | 0.54678 | 0.54678 | 0.0 | 87.54 Neigh | 0.0047543 | 0.0047543 | 0.0047543 | 0.0 | 0.76 Comm | 0.017782 | 0.017782 | 0.017782 | 0.0 | 2.85 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.09 Other | | 0.05462 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456851 -514.91311 -514.91311 -61.045055 155.52456 -35.313178 -303.34655 -514.91311 0 1456900 -514.91342 -514.91342 -2.2192348 -6.058875 -11.339852 10.741022 -514.91342 0 1457000 -514.91343 -514.91343 -1.6552237 -1.1740511 -1.1562507 -2.6353694 -514.91343 0 1457100 -514.91343 -514.91343 -0.94259342 -1.3156089 -2.2491057 0.73693427 -514.91343 0 1457200 -514.91343 -514.91343 0.22368802 0.13216395 0.36386758 0.17503254 -514.91343 0 1457300 -514.91343 -514.91343 3.9331549e-05 0.00061269388 0.00080236716 -0.0012970664 -514.91343 0 1457324 -514.91343 -514.91343 9.5523029e-06 -4.2327394e-05 -6.1630507e-05 0.00013261481 -514.91343 0 Loop time of 0.570278 on 1 procs for 473 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.913114594 -514.913429642 -514.913429642 Force two-norm initial, final = 0.283605 1.3412e-07 Force max component initial, final = 0.240298 1.05055e-07 Final line search alpha, max atom move = 1 1.05055e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48079 | 0.48079 | 0.48079 | 0.0 | 84.31 Neigh | 0.023327 | 0.023327 | 0.023327 | 0.0 | 4.09 Comm | 0.017234 | 0.017234 | 0.017234 | 0.0 | 3.02 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.09 Other | | 0.04828 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457324 -514.94396 -514.94396 -94.224275 231.22248 -26.709096 -487.18621 -514.94396 0 1457400 -514.94477 -514.94477 -0.71061858 -14.080083 -2.1828523 14.13108 -514.94477 0 1457500 -514.94479 -514.94479 -0.31140757 -0.0034744825 -1.3955034 0.46475523 -514.94479 0 1457600 -514.94479 -514.94479 1.9449494 1.5222657 1.8998419 2.4127405 -514.94479 0 1457700 -514.94479 -514.94479 -0.0011727676 -0.017875481 -0.0096118889 0.023969067 -514.94479 0 1457800 -514.94479 -514.94479 -0.00033157486 -0.00026923037 -0.0003739187 -0.00035157552 -514.94479 0 1457900 -514.94479 -514.94479 -8.04946e-09 -1.8002896e-07 -1.0713327e-07 2.6301385e-07 -514.94479 0 1458000 -514.94479 -514.94479 -8.0507939e-08 -1.4970968e-07 -1.0328112e-08 -8.1486019e-08 -514.94479 0 1458100 -514.94479 -514.94479 1.8939675e-09 7.9497907e-09 -6.5819834e-09 4.3140952e-09 -514.94479 0 1458200 -514.94479 -514.94479 2.2441949e-09 -3.3129023e-09 4.5107208e-09 5.5347661e-09 -514.94479 0 1458240 -514.94479 -514.94479 3.7500857e-10 6.4658075e-10 -2.5769665e-10 7.3614162e-10 -514.94479 0 Loop time of 1.04972 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.943963629 -514.944787865 -514.944787865 Force two-norm initial, final = 0.447716 1.38438e-12 Force max component initial, final = 0.385907 5.83142e-13 Final line search alpha, max atom move = 1 5.83142e-13 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90364 | 0.90364 | 0.90364 | 0.0 | 86.08 Neigh | 0.024573 | 0.024573 | 0.024573 | 0.0 | 2.34 Comm | 0.030684 | 0.030684 | 0.030684 | 0.0 | 2.92 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.09 Other | | 0.08967 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458240 -514.98622 -514.98622 -128.24076 293.96783 -16.453337 -662.23676 -514.98622 0 1458300 -514.98774 -514.98774 0.38449732 10.799195 -9.5443093 -0.10139329 -514.98774 0 1458400 -514.98776 -514.98776 6.2912816 4.668479 3.3973599 10.808006 -514.98776 0 1458500 -514.98777 -514.98777 -0.93808737 4.5343719 -3.5853276 -3.7633064 -514.98777 0 1458600 -514.98777 -514.98777 -0.82956609 2.2164556 -7.1860744 2.4809205 -514.98777 0 1458700 -514.98777 -514.98777 0.084476896 0.19919259 -0.054593993 0.10883209 -514.98777 0 1458800 -514.98777 -514.98777 0.0001850879 0.00019576793 0.00020293616 0.00015655962 -514.98777 0 1458900 -514.98777 -514.98777 2.9855675e-08 -2.1733725e-07 2.9073109e-07 1.6173187e-08 -514.98777 0 1458988 -514.98777 -514.98777 -1.752826e-08 -1.5129444e-08 3.3390737e-09 -4.0794409e-08 -514.98777 0 Loop time of 0.894347 on 1 procs for 748 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.986215179 -514.987767414 -514.987767414 Force two-norm initial, final = 0.601727 3.52353e-11 Force max component initial, final = 0.524522 3.23135e-11 Final line search alpha, max atom move = 1 3.23135e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74952 | 0.74952 | 0.74952 | 0.0 | 83.81 Neigh | 0.042157 | 0.042157 | 0.042157 | 0.0 | 4.71 Comm | 0.026844 | 0.026844 | 0.026844 | 0.0 | 3.00 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.09 Other | | 0.07491 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458988 -515.0401 -515.0401 -196.61749 277.8391 5.8995638 -873.59114 -515.0401 0 1459000 -515.04236 -515.04236 -22.065957 -13.900004 -16.458743 -35.839125 -515.04236 0 1459100 -515.04272 -515.04272 5.8006992 7.5728715 4.4854345 5.3437916 -515.04272 0 1459200 -515.04273 -515.04273 1.2979294 1.832543 0.28520735 1.7760379 -515.04273 0 1459300 -515.04273 -515.04273 -0.012774358 0.028025542 -0.63052809 0.56417948 -515.04273 0 1459400 -515.04273 -515.04273 0.026054118 0.041201327 0.049982901 -0.013021873 -515.04273 0 1459500 -515.04273 -515.04273 0.029347524 0.034311356 0.022949678 0.030781539 -515.04273 0 1459600 -515.04273 -515.04273 0.00070791448 0.0018219764 -0.0040432165 0.0043449835 -515.04273 0 1459700 -515.04273 -515.04273 0.00012238312 0.00012854824 0.00011377579 0.00012482533 -515.04273 0 1459800 -515.04273 -515.04273 -9.6781591e-07 -1.0266785e-06 -9.567512e-07 -9.2001807e-07 -515.04273 0 1459827 -515.04273 -515.04273 1.1749371e-08 3.003356e-08 1.5206241e-09 3.6939289e-09 -515.04273 0 Loop time of 0.975811 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.040102895 -515.04272559 -515.04272559 Force two-norm initial, final = 0.760884 4.76453e-11 Force max component initial, final = 0.691842 2.37782e-11 Final line search alpha, max atom move = 1 2.37782e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82771 | 0.82771 | 0.82771 | 0.0 | 84.82 Neigh | 0.036061 | 0.036061 | 0.036061 | 0.0 | 3.70 Comm | 0.029462 | 0.029462 | 0.029462 | 0.0 | 3.02 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.08 Other | | 0.08158 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459827 -515.1067 -515.1067 -300.52211 242.10361 -52.245877 -1091.4241 -515.1067 0 1459900 -515.1108 -515.1108 -25.606658 -37.185943 -12.323226 -27.310804 -515.1108 0 1460000 -515.11085 -515.11085 -4.9244178 -6.699873 -5.4568629 -2.6165174 -515.11085 0 1460100 -515.11085 -515.11085 -2.8902534 -3.6893514 -5.0630227 0.081613771 -515.11085 0 1460200 -515.11085 -515.11085 -0.77742449 -0.33075081 -1.0353483 -0.96617438 -515.11085 0 1460300 -515.11085 -515.11085 -0.4665631 -0.47801673 -0.5092357 -0.41243687 -515.11085 0 1460400 -515.11085 -515.11085 -0.1310973 -0.1957621 -0.27193503 0.07440524 -515.11085 0 1460500 -515.11085 -515.11085 -0.13186668 -0.16009763 -0.24234867 0.0068462691 -515.11085 0 1460600 -515.11085 -515.11085 -0.0045345672 -0.0037957081 -0.0039359922 -0.0058720013 -515.11085 0 1460700 -515.11085 -515.11085 -0.00016259172 -0.00018483688 4.3557017e-06 -0.00030729399 -515.11085 0 1460800 -515.11085 -515.11085 -6.6672316e-06 -3.0468765e-05 2.4952551e-05 -1.4485481e-05 -515.11085 0 1460850 -515.11085 -515.11085 -2.3378909e-06 -3.280966e-06 -2.5297178e-06 -1.202989e-06 -515.11085 0 Loop time of 1.24006 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.10670062 -515.110854224 -515.110854224 Force two-norm initial, final = 0.927272 6.10077e-09 Force max component initial, final = 0.864199 2.59686e-09 Final line search alpha, max atom move = 1 2.59686e-09 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0451 | 1.0451 | 1.0451 | 0.0 | 84.28 Neigh | 0.05402 | 0.05402 | 0.05402 | 0.0 | 4.36 Comm | 0.036665 | 0.036665 | 0.036665 | 0.0 | 2.96 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.08 Other | | 0.1031 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 105 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460850 -515.18839 -515.18839 -435.73109 93.397501 -47.337451 -1353.2533 -515.18839 0 1460900 -515.19417 -515.19417 71.495238 -0.33151855 -20.585363 235.4026 -515.19417 0 1461000 -515.1944 -515.1944 12.088286 16.00032 2.8100141 17.454524 -515.1944 0 1461100 -515.1944 -515.1944 -0.30104458 -1.5346709 0.14526139 0.4862758 -515.1944 0 1461200 -515.1944 -515.1944 -0.057536843 -0.020943097 -0.057497154 -0.094170278 -515.1944 0 1461300 -515.1944 -515.1944 0.0066688499 0.0093883345 0.027038576 -0.016420361 -515.1944 0 1461400 -515.1944 -515.1944 0.0037757422 0.0045790154 0.0021399541 0.004608257 -515.1944 0 1461500 -515.1944 -515.1944 0.00058082389 0.00011440308 0.0013049202 0.00032314843 -515.1944 0 1461600 -515.1944 -515.1944 -5.6242457e-06 3.5526086e-06 -2.0742867e-05 3.1752125e-07 -515.1944 0 1461675 -515.1944 -515.1944 5.5603741e-08 2.8557559e-08 4.7157728e-08 9.1095935e-08 -515.1944 0 Loop time of 1.01801 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.18838928 -515.194404444 -515.194404444 Force two-norm initial, final = 1.12047 1.04271e-10 Force max component initial, final = 1.07121 7.21149e-11 Final line search alpha, max atom move = 1 7.21149e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85611 | 0.85611 | 0.85611 | 0.0 | 84.10 Neigh | 0.045233 | 0.045233 | 0.045233 | 0.0 | 4.44 Comm | 0.030261 | 0.030261 | 0.030261 | 0.0 | 2.97 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.09 Other | | 0.08529 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461675 -515.28651 -515.28651 -494.96162 84.521359 -68.205726 -1501.2005 -515.28651 0 1461700 -515.29282 -515.29282 -16.50776 -65.843935 -170.16312 186.48378 -515.29282 0 1461800 -515.29366 -515.29366 -8.2323245 -9.5783161 -7.1937204 -7.9249371 -515.29366 0 1461900 -515.29367 -515.29367 0.07872023 -0.31064752 -0.035734178 0.58254239 -515.29367 0 1462000 -515.29367 -515.29367 0.065357858 0.037448188 0.076991072 0.081634315 -515.29367 0 1462088 -515.29367 -515.29367 0.0080177807 0.013237669 0.0038154397 0.0070002331 -515.29367 0 Loop time of 0.553932 on 1 procs for 413 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.286505637 -515.293672813 -515.293672813 Force two-norm initial, final = 1.2412 1.26643e-05 Force max component initial, final = 1.18783 1.04687e-05 Final line search alpha, max atom move = 1 1.04687e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42795 | 0.42795 | 0.42795 | 0.0 | 77.26 Neigh | 0.064226 | 0.064226 | 0.064226 | 0.0 | 11.59 Comm | 0.018251 | 0.018251 | 0.018251 | 0.0 | 3.29 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.08 Other | | 0.04297 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462088 -515.3977 -515.3977 -483.63401 74.991544 -53.682008 -1472.2116 -515.3977 0 1462100 -515.4037 -515.4037 34.036826 74.938723 84.394373 -57.222619 -515.4037 0 1462200 -515.40501 -515.40501 13.898228 -0.25317324 -6.7325086 48.680365 -515.40501 0 1462300 -515.40502 -515.40502 0.33704081 0.4139465 -0.22984952 0.82702546 -515.40502 0 1462400 -515.40502 -515.40502 -0.11094643 -0.25631369 -0.2357454 0.15921982 -515.40502 0 1462500 -515.40502 -515.40502 -0.024353386 -0.011589812 -0.038734796 -0.022735552 -515.40502 0 1462600 -515.40502 -515.40502 8.6210403e-06 -0.00010247291 -8.0595042e-06 0.00013639553 -515.40502 0 1462700 -515.40502 -515.40502 2.4599826e-07 -1.8275728e-06 1.8240895e-06 7.4147805e-07 -515.40502 0 1462800 -515.40502 -515.40502 2.1350373e-08 1.9545974e-08 -2.3614479e-08 6.8119625e-08 -515.40502 0 1462840 -515.40502 -515.40502 -1.8301804e-09 -6.3343356e-09 3.9885409e-09 -3.1447466e-09 -515.40502 0 Loop time of 0.907031 on 1 procs for 752 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.397702985 -515.40502141 -515.40502141 Force two-norm initial, final = 1.2216 9.21758e-12 Force max component initial, final = 1.16437 5.0072e-12 Final line search alpha, max atom move = 1 5.0072e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76136 | 0.76136 | 0.76136 | 0.0 | 83.94 Neigh | 0.041252 | 0.041252 | 0.041252 | 0.0 | 4.55 Comm | 0.027512 | 0.027512 | 0.027512 | 0.0 | 3.03 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.08 Other | | 0.07599 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462840 -515.5145 -515.5145 -373.89033 216.97504 3.2992707 -1341.9453 -515.5145 0 1462900 -515.52077 -515.52077 10.519904 26.410159 -21.952004 27.101556 -515.52077 0 1463000 -515.52096 -515.52096 -2.0876661 2.2035195 0.21693955 -8.6834575 -515.52096 0 1463100 -515.52097 -515.52097 -1.9584041 -6.7298977 1.1748491 -0.32016388 -515.52097 0 1463200 -515.52097 -515.52097 1.8618423 2.2287642 1.3547645 2.0019982 -515.52097 0 1463300 -515.52097 -515.52097 -0.20351909 -0.48892717 0.017694527 -0.13932463 -515.52097 0 1463400 -515.52097 -515.52097 -0.011272433 -0.021519805 -0.0050081612 -0.0072893313 -515.52097 0 1463500 -515.52097 -515.52097 -0.0042836615 -0.0038562239 -0.0058793183 -0.0031154423 -515.52097 0 1463600 -515.52097 -515.52097 -0.00092808311 -0.00045323856 0.0011402942 -0.0034713049 -515.52097 0 1463659 -515.52097 -515.52097 5.6641276e-07 -1.2750507e-06 -1.283871e-06 4.25816e-06 -515.52097 0 Loop time of 0.988906 on 1 procs for 819 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.514496747 -515.52096769 -515.52096769 Force two-norm initial, final = 1.12951 4.59193e-09 Force max component initial, final = 1.06089 3.36683e-09 Final line search alpha, max atom move = 1 3.36683e-09 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81747 | 0.81747 | 0.81747 | 0.0 | 82.66 Neigh | 0.061149 | 0.061149 | 0.061149 | 0.0 | 6.18 Comm | 0.029798 | 0.029798 | 0.029798 | 0.0 | 3.01 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.08 Other | | 0.07952 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463659 -515.62653 -515.62653 -270.83231 277.60034 69.101687 -1159.199 -515.62653 0 1463700 -515.63114 -515.63114 -124.07698 -90.065236 -205.04061 -77.125084 -515.63114 0 1463800 -515.63149 -515.63149 20.538561 34.060332 26.882204 0.67314801 -515.63149 0 1463900 -515.63151 -515.63151 1.3850773 -1.5334924 2.1918235 3.4969009 -515.63151 0 1464000 -515.63151 -515.63151 -0.81217457 -0.71587354 -1.5447788 -0.1758714 -515.63151 0 1464100 -515.63151 -515.63151 -0.0037471277 -0.048239544 -0.063158902 0.10015706 -515.63151 0 1464142 -515.63151 -515.63151 -0.0031441225 -0.0029626752 -0.0010969229 -0.0053727693 -515.63151 0 Loop time of 0.634236 on 1 procs for 483 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.626525633 -515.631506014 -515.631506014 Force two-norm initial, final = 0.993316 7.85088e-06 Force max component initial, final = 0.916118 4.24689e-06 Final line search alpha, max atom move = 1 4.24689e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5116 | 0.5116 | 0.5116 | 0.0 | 80.66 Neigh | 0.051141 | 0.051141 | 0.051141 | 0.0 | 8.06 Comm | 0.01955 | 0.01955 | 0.01955 | 0.0 | 3.08 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.08 Other | | 0.05134 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464142 -515.72174 -515.72174 -237.89098 112.53438 111.19026 -937.39758 -515.72174 0 1464200 -515.7249 -515.7249 -7.2735209 -16.388204 -21.103126 15.670768 -515.7249 0 1464300 -515.72499 -515.72499 -9.2441264 -10.717736 -8.4762058 -8.5384368 -515.72499 0 1464400 -515.72499 -515.72499 0.028074283 -0.14806589 0.094615341 0.1376734 -515.72499 0 1464500 -515.72499 -515.72499 -1.8925938e-05 -0.0020166 0.0013439978 0.00061582431 -515.72499 0 1464600 -515.72499 -515.72499 -7.424848e-07 -6.3381247e-07 -6.2839948e-07 -9.6524244e-07 -515.72499 0 1464700 -515.72499 -515.72499 -6.5479483e-08 -1.278149e-07 -2.0797485e-08 -4.7826064e-08 -515.72499 0 1464800 -515.72499 -515.72499 -2.2843665e-09 -1.3463224e-08 6.301124e-09 3.0900117e-10 -515.72499 0 1464832 -515.72499 -515.72499 -1.1072881e-08 -8.1108524e-09 -1.5489348e-08 -9.6184442e-09 -515.72499 0 Loop time of 0.828278 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.721738431 -515.724990264 -515.724990264 Force two-norm initial, final = 0.792911 1.6193e-11 Force max component initial, final = 0.740655 1.22358e-11 Final line search alpha, max atom move = 1 1.22358e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69737 | 0.69737 | 0.69737 | 0.0 | 84.20 Neigh | 0.035596 | 0.035596 | 0.035596 | 0.0 | 4.30 Comm | 0.024522 | 0.024522 | 0.024522 | 0.0 | 2.96 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.08 Other | | 0.06994 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464832 -515.78927 -515.78927 -166.14263 9.5131855 140.96133 -648.9024 -515.78927 0 1464900 -515.79074 -515.79074 -31.059228 -35.502 -55.037808 -2.6378747 -515.79074 0 1465000 -515.79081 -515.79081 1.3255819 -0.74054546 5.7219573 -1.0046661 -515.79081 0 1465100 -515.79081 -515.79081 -1.5471612 -2.3768513 -0.90729554 -1.3573368 -515.79081 0 1465200 -515.79081 -515.79081 -0.0059373432 -0.058110909 0.020485371 0.019813509 -515.79081 0 1465300 -515.79081 -515.79081 -1.5713568e-05 3.3286241e-05 3.7115825e-05 -0.00011754277 -515.79081 0 1465400 -515.79081 -515.79081 -9.8984692e-07 -4.1182198e-06 4.0125478e-06 -2.8638688e-06 -515.79081 0 1465500 -515.79081 -515.79081 7.0201348e-09 5.5133943e-09 3.4724509e-10 1.5199765e-08 -515.79081 0 1465580 -515.79081 -515.79081 4.4967909e-09 2.0031381e-09 2.4627274e-09 9.0245071e-09 -515.79081 0 Loop time of 0.900794 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.78927271 -515.79081152 -515.79081152 Force two-norm initial, final = 0.552643 8.59715e-12 Force max component initial, final = 0.512617 7.12988e-12 Final line search alpha, max atom move = 1 7.12988e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74221 | 0.74221 | 0.74221 | 0.0 | 82.40 Neigh | 0.058978 | 0.058978 | 0.058978 | 0.0 | 6.55 Comm | 0.027091 | 0.027091 | 0.027091 | 0.0 | 3.01 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.08 Other | | 0.07156 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465580 -515.82335 -515.82335 -56.832603 -48.608617 175.97176 -297.86095 -515.82335 0 1465600 -515.82363 -515.82363 -47.722887 -143.92053 -2.1665739 2.9184434 -515.82363 0 1465700 -515.82367 -515.82367 -1.7707303 -2.5558825 1.9714339 -4.7277424 -515.82367 0 1465800 -515.82367 -515.82367 -3.1245528 -4.2780692 -0.81408493 -4.2815044 -515.82367 0 1465900 -515.82367 -515.82367 -1.4876553 -0.92075338 -2.3270974 -1.215115 -515.82367 0 1466000 -515.82367 -515.82367 -0.30802477 -0.13610246 -0.51622551 -0.27174633 -515.82367 0 1466100 -515.82367 -515.82367 0.12199741 0.012510012 0.24002798 0.11345424 -515.82367 0 1466172 -515.82367 -515.82367 0.0050486807 0.0020456837 -0.0017647324 0.014865091 -515.82367 0 Loop time of 0.677712 on 1 procs for 592 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.823352745 -515.823669854 -515.823669854 Force two-norm initial, final = 0.286667 1.8165e-05 Force max component initial, final = 0.235273 1.17423e-05 Final line search alpha, max atom move = 1 1.17423e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58006 | 0.58006 | 0.58006 | 0.0 | 85.59 Neigh | 0.021537 | 0.021537 | 0.021537 | 0.0 | 3.18 Comm | 0.019912 | 0.019912 | 0.019912 | 0.0 | 2.94 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.08 Other | | 0.05552 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466172 -515.82229 -515.82229 55.805834 -143.53784 248.84183 62.11351 -515.82229 0 1466200 -515.82237 -515.82237 8.1834595 1.0903725 13.111122 10.348884 -515.82237 0 1466300 -515.82237 -515.82237 1.515894 2.1847492 -1.1308814 3.4938143 -515.82237 0 1466400 -515.82237 -515.82237 0.082116885 0.083258539 0.092727681 0.070364436 -515.82237 0 1466500 -515.82237 -515.82237 0.00056450187 0.00074610305 0.00043390921 0.00051349335 -515.82237 0 1466547 -515.82237 -515.82237 -2.2367063e-05 0.00069874401 0.0011338089 -0.0018996541 -515.82237 0 Loop time of 0.433834 on 1 procs for 375 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.822292362 -515.822369595 -515.822369595 Force two-norm initial, final = 0.235416 1.87817e-06 Force max component initial, final = 0.196545 1.50046e-06 Final line search alpha, max atom move = 1 1.50046e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38084 | 0.38084 | 0.38084 | 0.0 | 87.79 Neigh | 0.003067 | 0.003067 | 0.003067 | 0.0 | 0.71 Comm | 0.012134 | 0.012134 | 0.012134 | 0.0 | 2.80 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.09 Other | | 0.03734 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466547 -515.78915 -515.78915 96.128049 -337.83354 278.98311 347.23457 -515.78915 0 1466600 -515.78975 -515.78975 -7.6842704 -11.19378 -6.6699882 -5.189043 -515.78975 0 1466700 -515.78975 -515.78975 0.7939141 4.4193172 -1.287298 -0.75027688 -515.78975 0 1466800 -515.78975 -515.78975 -0.37013098 -0.096848423 -0.29475443 -0.71879009 -515.78975 0 1466900 -515.78975 -515.78975 -1.0701914 -0.35056396 -0.88450268 -1.9755075 -515.78975 0 1467000 -515.78976 -515.78976 -0.28613645 -0.29118359 -0.0027209665 -0.56450478 -515.78976 0 1467100 -515.78976 -515.78976 -0.056240739 -0.15178781 -0.0084819244 -0.0084524785 -515.78976 0 1467200 -515.78976 -515.78976 -0.004401578 0.0022004141 -0.005527835 -0.0098773131 -515.78976 0 1467300 -515.78976 -515.78976 -0.00016395497 -6.8963845e-05 -0.00017495805 -0.00024794301 -515.78976 0 1467400 -515.78976 -515.78976 -2.9984875e-05 -2.2268537e-05 -3.4725901e-05 -3.2960188e-05 -515.78976 0 1467500 -515.78976 -515.78976 2.1669668e-07 -9.2836245e-07 -1.3145815e-06 2.893034e-06 -515.78976 0 1467600 -515.78976 -515.78976 -4.8932173e-08 -7.2885192e-08 -5.4183417e-08 -1.9727911e-08 -515.78976 0 1467700 -515.78976 -515.78976 -3.1581186e-09 -1.3614903e-08 6.1610768e-09 -2.0205294e-09 -515.78976 0 1467720 -515.78976 -515.78976 2.2101997e-09 3.7831327e-10 -2.8250647e-09 9.0773504e-09 -515.78976 0 Loop time of 1.3669 on 1 procs for 1173 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.789147632 -515.789755045 -515.789755045 Force two-norm initial, final = 0.456404 1.0397e-11 Force max component initial, final = 0.274269 7.16955e-12 Final line search alpha, max atom move = 1 7.16955e-12 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1964 | 1.1964 | 1.1964 | 0.0 | 87.52 Neigh | 0.013745 | 0.013745 | 0.013745 | 0.0 | 1.01 Comm | 0.038839 | 0.038839 | 0.038839 | 0.0 | 2.84 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.02 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.09 Other | | 0.1165 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467720 -515.73178 -515.73178 105.30775 -525.1718 252.78048 588.31458 -515.73178 0 1467800 -515.73321 -515.73321 -2.1976556 -2.2524852 -10.894834 6.5543528 -515.73321 0 1467900 -515.73322 -515.73322 1.2045602 1.3181888 2.6675458 -0.37205398 -515.73322 0 1468000 -515.73322 -515.73322 -0.11445555 -0.16806257 0.85823683 -1.0335409 -515.73322 0 1468100 -515.73322 -515.73322 0.26500216 -0.76119677 -0.57247508 2.1286783 -515.73322 0 1468200 -515.73322 -515.73322 0.0013089415 0.0085219459 -0.0037072698 -0.00088785148 -515.73322 0 1468300 -515.73322 -515.73322 3.296957e-05 -3.0022976e-05 0.00016020302 -3.1271331e-05 -515.73322 0 1468304 -515.73322 -515.73322 -0.00020563035 -0.0006552995 -0.00016414875 0.00020255719 -515.73322 0 Loop time of 0.673391 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.731782436 -515.73321569 -515.73321569 Force two-norm initial, final = 0.6772 7.469e-07 Force max component initial, final = 0.464722 5.17814e-07 Final line search alpha, max atom move = 1 5.17814e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57926 | 0.57926 | 0.57926 | 0.0 | 86.02 Neigh | 0.018088 | 0.018088 | 0.018088 | 0.0 | 2.69 Comm | 0.01957 | 0.01957 | 0.01957 | 0.0 | 2.91 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.08 Other | | 0.05579 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 34 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468304 -515.79551 -515.79551 -107.77686 16.765183 263.72113 -603.81689 -515.79551 0 1468400 -515.79691 -515.79691 -2.7677057 -3.8745909 -0.29559469 -4.1329315 -515.79691 0 1468500 -515.79691 -515.79691 0.55380669 1.4868872 -0.022436273 0.19696909 -515.79691 0 1468600 -515.79691 -515.79691 0.0062312225 0.0051952804 0.017922838 -0.0044244509 -515.79691 0 1468700 -515.79691 -515.79691 0.0014654107 -0.00086654867 0.0022554495 0.0030073313 -515.79691 0 1468800 -515.79691 -515.79691 3.5016007e-07 4.466779e-07 2.7735835e-07 3.2644397e-07 -515.79691 0 1468900 -515.79691 -515.79691 1.4242593e-09 2.5052991e-11 3.6191734e-09 6.2855145e-10 -515.79691 0 1469000 -515.79691 -515.79691 6.0580149e-09 -1.1188374e-09 3.1403556e-09 1.6152527e-08 -515.79691 0 1469013 -515.79691 -515.79691 3.9048978e-10 -2.6677483e-09 6.2964176e-09 -2.4572e-09 -515.79691 0 Loop time of 0.834754 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.795511744 -515.796908959 -515.796908959 Force two-norm initial, final = 0.547323 5.94589e-12 Force max component initial, final = 0.477009 4.97304e-12 Final line search alpha, max atom move = 1 4.97304e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71144 | 0.71144 | 0.71144 | 0.0 | 85.23 Neigh | 0.028663 | 0.028663 | 0.028663 | 0.0 | 3.43 Comm | 0.02431 | 0.02431 | 0.02431 | 0.0 | 2.91 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.09 Other | | 0.06949 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469013 -515.7311 -515.7311 68.489876 -562.81373 157.70315 610.5802 -515.7311 0 1469100 -515.73266 -515.73266 -18.915406 -3.4709482 -32.051672 -21.223598 -515.73266 0 1469200 -515.73266 -515.73266 -0.48630906 -0.86811629 -0.80592675 0.21511586 -515.73266 0 1469300 -515.73266 -515.73266 0.89072632 0.85940586 0.84171407 0.97105903 -515.73266 0 1469400 -515.73266 -515.73266 0.0010369096 0.056774193 0.25620097 -0.30986443 -515.73266 0 1469500 -515.73266 -515.73266 -0.010906011 0.0014954919 -0.007983258 -0.026230267 -515.73266 0 1469600 -515.73266 -515.73266 0.025452051 0.026363922 0.01966017 0.030332061 -515.73266 0 1469700 -515.73266 -515.73266 -0.0005435655 -0.0010498136 -0.0010197318 0.00043884885 -515.73266 0 1469800 -515.73266 -515.73266 8.3778339e-09 -3.6528667e-08 -7.1438688e-09 6.8806037e-08 -515.73266 0 1469859 -515.73266 -515.73266 -8.9776961e-09 -2.8803044e-09 -2.443411e-08 3.813258e-10 -515.73266 0 Loop time of 0.99195 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.731102958 -515.732663026 -515.732663026 Force two-norm initial, final = 0.692647 2.21399e-11 Force max component initial, final = 0.482306 1.93003e-11 Final line search alpha, max atom move = 1 1.93003e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84778 | 0.84778 | 0.84778 | 0.0 | 85.47 Neigh | 0.032475 | 0.032475 | 0.032475 | 0.0 | 3.27 Comm | 0.028748 | 0.028748 | 0.028748 | 0.0 | 2.90 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.08 Other | | 0.08194 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469859 -515.66058 -515.66058 141.84256 -451.84871 159.8314 717.54498 -515.66058 0 1469900 -515.66243 -515.66243 -10.030821 -33.599642 25.116824 -21.609644 -515.66243 0 1470000 -515.66253 -515.66253 -1.1560553 -5.4304869 2.5794823 -0.61716125 -515.66253 0 1470100 -515.66253 -515.66253 -1.714567 -1.0424164 -1.6609861 -2.4402985 -515.66253 0 1470200 -515.66253 -515.66253 0.72505819 0.53777075 0.13937026 1.4980336 -515.66253 0 1470300 -515.66253 -515.66253 -0.0022468046 0.010737857 0.0018224302 -0.019300701 -515.66253 0 1470400 -515.66253 -515.66253 -0.0017857917 -0.0018131246 -0.0020228119 -0.0015214385 -515.66253 0 1470437 -515.66253 -515.66253 0.0043154046 -0.0025503546 0.010498033 0.0049985356 -515.66253 0 Loop time of 0.69001 on 1 procs for 578 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.660579371 -515.662533946 -515.662533946 Force two-norm initial, final = 0.712428 9.50587e-06 Force max component initial, final = 0.566841 8.29355e-06 Final line search alpha, max atom move = 1 8.29355e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5848 | 0.5848 | 0.5848 | 0.0 | 84.75 Neigh | 0.027322 | 0.027322 | 0.027322 | 0.0 | 3.96 Comm | 0.020337 | 0.020337 | 0.020337 | 0.0 | 2.95 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.08 Other | | 0.05686 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470437 -515.59197 -515.59197 161.94094 -421.74753 163.05612 744.51424 -515.59197 0 1470500 -515.59387 -515.59387 -6.8144413 27.357482 -43.416084 -4.3847212 -515.59387 0 1470600 -515.5939 -515.5939 -0.74127739 -0.65169355 -0.59688669 -0.97525193 -515.5939 0 1470700 -515.5939 -515.5939 -0.28855106 -0.42834837 -0.12076507 -0.31653973 -515.5939 0 1470724 -515.5939 -515.5939 -0.052906265 -0.049733587 -0.044531075 -0.064454132 -515.5939 0 Loop time of 0.34226 on 1 procs for 287 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.591968762 -515.593900399 -515.593900399 Force two-norm initial, final = 0.717718 7.72539e-05 Force max component initial, final = 0.588217 5.09172e-05 Final line search alpha, max atom move = 1 5.09172e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27943 | 0.27943 | 0.27943 | 0.0 | 81.64 Neigh | 0.02518 | 0.02518 | 0.02518 | 0.0 | 7.36 Comm | 0.0107 | 0.0107 | 0.0107 | 0.0 | 3.13 Output | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.02 Modify | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.09 Other | | 0.0266 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470724 -515.52909 -515.52909 144.5068 -418.42097 156.274 695.66737 -515.52909 0 1470800 -515.53065 -515.53065 0.36363881 2.0101108 -1.890105 0.97091067 -515.53065 0 1470900 -515.53066 -515.53066 0.35536686 -2.3144835 -0.1526367 3.5332208 -515.53066 0 1471000 -515.53066 -515.53066 1.9668436 2.4519146 2.2209528 1.2276635 -515.53066 0 1471100 -515.53066 -515.53066 -0.027940386 0.0097425497 0.015577562 -0.10914127 -515.53066 0 1471200 -515.53066 -515.53066 -0.00059322994 -0.0063407586 0.0048538899 -0.00029282109 -515.53066 0 1471300 -515.53066 -515.53066 -6.4637429e-07 1.3489668e-06 -6.3493662e-06 3.0612766e-06 -515.53066 0 1471400 -515.53066 -515.53066 1.3545353e-07 1.3554882e-07 -6.1801775e-07 8.8882952e-07 -515.53066 0 1471500 -515.53066 -515.53066 -2.3945245e-08 -2.3829248e-08 -7.9615449e-09 -4.0044943e-08 -515.53066 0 1471544 -515.53066 -515.53066 6.2446598e-09 5.8462445e-10 6.4495624e-09 1.1699793e-08 -515.53066 0 Loop time of 0.967157 on 1 procs for 820 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.529087843 -515.530658604 -515.530658604 Force two-norm initial, final = 0.677704 1.11877e-11 Force max component initial, final = 0.549698 9.24384e-12 Final line search alpha, max atom move = 1 9.24384e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83128 | 0.83128 | 0.83128 | 0.0 | 85.95 Neigh | 0.026152 | 0.026152 | 0.026152 | 0.0 | 2.70 Comm | 0.02774 | 0.02774 | 0.02774 | 0.0 | 2.87 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.09 Other | | 0.08097 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471544 -515.47561 -515.47561 165.34296 -262.8761 145.33512 613.56985 -515.47561 0 1471600 -515.47669 -515.47669 -5.804044 -5.6284161 -6.8939169 -4.889799 -515.47669 0 1471700 -515.47672 -515.47672 0.70703211 -0.31045278 1.2253054 1.2062437 -515.47672 0 1471800 -515.47672 -515.47672 0.00097290009 0.038481931 -0.031547442 -0.0040157887 -515.47672 0 1471900 -515.47672 -515.47672 -0.0010347536 -0.0082149001 -0.0011279858 0.0062386251 -515.47672 0 1472000 -515.47672 -515.47672 -1.1936019e-05 3.7230583e-06 -2.9101554e-05 -1.0429563e-05 -515.47672 0 1472011 -515.47672 -515.47672 8.1812739e-07 8.994677e-06 -3.2575652e-08 -6.5077192e-06 -515.47672 0 Loop time of 0.553141 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.475607851 -515.47672078 -515.47672078 Force two-norm initial, final = 0.560003 9.84449e-09 Force max component initial, final = 0.484887 7.10996e-09 Final line search alpha, max atom move = 1 7.10996e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46224 | 0.46224 | 0.46224 | 0.0 | 83.57 Neigh | 0.029102 | 0.029102 | 0.029102 | 0.0 | 5.26 Comm | 0.016483 | 0.016483 | 0.016483 | 0.0 | 2.98 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.08 Other | | 0.04478 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25109 ave 25109 max 25109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25109 Ave neighs/atom = 216.457 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472011 -515.43426 -515.43426 171.38564 -116.29788 133.06099 497.39382 -515.43426 0 1472100 -515.4349 -515.4349 3.6641292 -9.8528268 73.809096 -52.963882 -515.4349 0 1472200 -515.4349 -515.4349 0.26792943 0.22292811 0.77179568 -0.1909355 -515.4349 0 1472300 -515.4349 -515.4349 0.25178501 -0.10980339 0.20138916 0.66376927 -515.4349 0 1472400 -515.4349 -515.4349 0.1417672 0.13916999 0.10846602 0.17766559 -515.4349 0 1472500 -515.4349 -515.4349 -6.6194204e-05 -6.7913288e-05 -5.9700514e-05 -7.096881e-05 -515.4349 0 1472600 -515.4349 -515.4349 1.1004384e-07 7.4337285e-08 1.2924564e-07 1.265486e-07 -515.4349 0 1472624 -515.4349 -515.4349 8.4531996e-09 8.6095526e-08 -3.9416527e-08 -2.13194e-08 -515.4349 0 Loop time of 0.72113 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.43425719 -515.434902223 -515.434902223 Force two-norm initial, final = 0.431066 7.88868e-11 Force max component initial, final = 0.393128 6.80605e-11 Final line search alpha, max atom move = 1 6.80605e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60689 | 0.60689 | 0.60689 | 0.0 | 84.16 Neigh | 0.033782 | 0.033782 | 0.033782 | 0.0 | 4.68 Comm | 0.021282 | 0.021282 | 0.021282 | 0.0 | 2.95 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.09 Other | | 0.05844 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25107 ave 25107 max 25107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25107 Ave neighs/atom = 216.44 Neighbor list builds = 57 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472624 -515.4072 -515.4072 121.54534 -43.384773 54.667893 353.35289 -515.4072 0 1472700 -515.40744 -515.40744 -6.0488623 -5.1925033 -6.267915 -6.6861687 -515.40744 0 1472800 -515.40744 -515.40744 0.024901425 1.9615719 -0.092341803 -1.7945258 -515.40744 0 1472900 -515.40744 -515.40744 -0.017522652 0.48863698 -0.46601181 -0.075193119 -515.40744 0 1473000 -515.40744 -515.40744 0.058781464 0.050980693 0.056184248 0.069179451 -515.40744 0 1473018 -515.40744 -515.40744 0.00029538748 0.0009463533 -0.00055319917 0.00049300832 -515.40744 0 Loop time of 0.473316 on 1 procs for 394 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.407200257 -515.407441984 -515.407441984 Force two-norm initial, final = 0.290934 5.36861e-06 Force max component initial, final = 0.279319 1.38562e-06 Final line search alpha, max atom move = 1 1.38562e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39737 | 0.39737 | 0.39737 | 0.0 | 83.96 Neigh | 0.023037 | 0.023037 | 0.023037 | 0.0 | 4.87 Comm | 0.013976 | 0.013976 | 0.013976 | 0.0 | 2.95 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.09 Other | | 0.03843 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473018 -515.39589 -515.39589 127.32778 104.57687 37.671343 239.73514 -515.39589 0 1473100 -515.39595 -515.39595 -1.170459 0.15512339 -6.0758835 2.409383 -515.39595 0 1473200 -515.39595 -515.39595 -0.11491237 -0.1035988 -0.36102685 0.11988854 -515.39595 0 1473300 -515.39595 -515.39595 -0.094660555 -0.22386998 0.0014359374 -0.061547623 -515.39595 0 1473400 -515.39595 -515.39595 0.00018143751 0.00041956954 0.00036890436 -0.00024416138 -515.39595 0 1473500 -515.39595 -515.39595 1.1151739e-06 8.4230023e-07 1.2687681e-06 1.2344535e-06 -515.39595 0 1473561 -515.39595 -515.39595 -1.1543501e-07 -1.0370673e-07 -8.985041e-08 -1.5274789e-07 -515.39595 0 Loop time of 0.640247 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.395890794 -515.395953345 -515.395953345 Force two-norm initial, final = 0.209884 1.62629e-10 Force max component initial, final = 0.189523 1.20757e-10 Final line search alpha, max atom move = 1 1.20757e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55178 | 0.55178 | 0.55178 | 0.0 | 86.18 Neigh | 0.016486 | 0.016486 | 0.016486 | 0.0 | 2.57 Comm | 0.018281 | 0.018281 | 0.018281 | 0.0 | 2.86 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.09 Other | | 0.05304 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473561 -515.40018 -515.40018 128.80532 263.3108 17.873503 105.23164 -515.40018 0 1473600 -515.40024 -515.40024 -1.5488885 -1.2020974 -0.88243629 -2.5621318 -515.40024 0 1473700 -515.40024 -515.40024 0.10362588 0.3200856 -0.034678794 0.025470833 -515.40024 0 1473800 -515.40024 -515.40024 -0.35129994 -0.74686468 -0.18420389 -0.12283127 -515.40024 0 1473900 -515.40024 -515.40024 -0.10831375 -0.29115785 -0.039418692 0.0056353015 -515.40024 0 1474000 -515.40024 -515.40024 9.9129104e-05 0.00015364619 7.3664531e-05 7.0076586e-05 -515.40024 0 1474100 -515.40024 -515.40024 2.6020501e-07 4.396346e-06 -4.4201747e-06 8.0444378e-07 -515.40024 0 1474114 -515.40024 -515.40024 1.08978e-07 1.66214e-07 -5.569415e-07 7.176615e-07 -515.40024 0 Loop time of 0.628285 on 1 procs for 553 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.400179753 -515.400239608 -515.400239608 Force two-norm initial, final = 0.228018 8.10146e-10 Force max component initial, final = 0.208178 5.67423e-10 Final line search alpha, max atom move = 1 5.67423e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55534 | 0.55534 | 0.55534 | 0.0 | 88.39 Neigh | 0.0019302 | 0.0019302 | 0.0019302 | 0.0 | 0.31 Comm | 0.017419 | 0.017419 | 0.017419 | 0.0 | 2.77 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.08 Other | | 0.05296 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474114 -515.41845 -515.41845 41.121941 245.5493 -47.233356 -74.950116 -515.41845 0 1474200 -515.41875 -515.41875 -4.7744927 -11.747171 -1.6017211 -0.9745861 -515.41875 0 1474300 -515.41875 -515.41875 -5.8676791 -5.5479698 -9.101005 -2.9540624 -515.41875 0 1474400 -515.41875 -515.41875 0.16776432 1.9761328 -0.36554636 -1.1072935 -515.41875 0 1474500 -515.41875 -515.41875 -0.2415236 -0.29760218 -0.1730857 -0.25388291 -515.41875 0 1474600 -515.41875 -515.41875 -0.37114403 -0.472711 -0.4963442 -0.14437687 -515.41875 0 1474700 -515.41875 -515.41875 -0.02078531 -0.092911058 -0.08187837 0.1124335 -515.41875 0 1474800 -515.41875 -515.41875 0.030949297 -0.081927638 -0.062302354 0.23707788 -515.41875 0 1474810 -515.41875 -515.41875 -0.029680095 0.070576851 0.053893586 -0.21351072 -515.41875 0 Loop time of 0.824884 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.418445252 -515.418752478 -515.418752478 Force two-norm initial, final = 0.223603 0.00018454 Force max component initial, final = 0.194148 0.000168824 Final line search alpha, max atom move = 1 0.000168824 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71509 | 0.71509 | 0.71509 | 0.0 | 86.69 Neigh | 0.015856 | 0.015856 | 0.015856 | 0.0 | 1.92 Comm | 0.023481 | 0.023481 | 0.023481 | 0.0 | 2.85 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.08 Other | | 0.06962 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474810 -515.45058 -515.45058 -79.660632 253.48242 -94.242782 -398.22153 -515.45058 0 1474900 -515.45146 -515.45146 3.689214 3.6105616 1.4572789 5.9998014 -515.45146 0 1475000 -515.45147 -515.45147 1.9118086 7.3067869 -2.9913039 1.4199428 -515.45147 0 1475100 -515.45147 -515.45147 -0.061302296 -0.20931754 0.92184064 -0.89642999 -515.45147 0 1475200 -515.45147 -515.45147 -0.504601 0.5209894 -2.9498403 0.91504785 -515.45147 0 1475300 -515.45147 -515.45147 0.47306729 0.64924729 0.28364027 0.4863143 -515.45147 0 1475400 -515.45147 -515.45147 -0.060048298 -0.025286586 -0.17078315 0.015924843 -515.45147 0 1475500 -515.45147 -515.45147 0.00074637386 0.0023470216 -1.7095697e-05 -9.0804301e-05 -515.45147 0 1475600 -515.45147 -515.45147 -1.9188847e-08 -1.5200219e-07 2.1685633e-08 7.2750018e-08 -515.45147 0 1475700 -515.45147 -515.45147 -8.55176e-08 -6.4591779e-08 -1.5676702e-07 -3.5194003e-08 -515.45147 0 1475800 -515.45147 -515.45147 3.0860946e-09 -2.1468137e-09 4.9573958e-09 6.4477018e-09 -515.45147 0 1475874 -515.45147 -515.45147 -1.5222635e-09 1.6979307e-09 -7.0232363e-09 7.5851508e-10 -515.45147 0 Loop time of 1.20479 on 1 procs for 1064 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.450575712 -515.451468606 -515.451468606 Force two-norm initial, final = 0.402742 5.8547e-12 Force max component initial, final = 0.314856 5.55252e-12 Final line search alpha, max atom move = 1 5.55252e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0501 | 1.0501 | 1.0501 | 0.0 | 87.16 Neigh | 0.019384 | 0.019384 | 0.019384 | 0.0 | 1.61 Comm | 0.033937 | 0.033937 | 0.033937 | 0.0 | 2.82 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.08 Other | | 0.1001 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475874 -515.49578 -515.49578 -194.96526 308.549 -188.4018 -705.04297 -515.49578 0 1475900 -515.49729 -515.49729 -23.965206 -26.347872 46.447664 -91.995409 -515.49729 0 1476000 -515.49756 -515.49756 -20.246973 -53.957194 13.403476 -20.187202 -515.49756 0 1476100 -515.49757 -515.49757 10.288623 4.6509058 11.788567 14.426396 -515.49757 0 1476200 -515.49757 -515.49757 -0.46763716 -0.47071581 -0.59007733 -0.34211833 -515.49757 0 1476300 -515.49757 -515.49757 -0.041713191 -0.34251669 -0.074247117 0.29162423 -515.49757 0 1476400 -515.49757 -515.49757 0.016993132 -0.090463708 0.2132382 -0.07179509 -515.49757 0 1476500 -515.49757 -515.49757 0.0034068274 0.021759125 0.00080472459 -0.012343368 -515.49757 0 1476544 -515.49757 -515.49757 0.0017304542 0.0015147066 -0.018691036 0.022367692 -515.49757 0 Loop time of 0.814059 on 1 procs for 670 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.495780821 -515.497569728 -515.497569728 Force two-norm initial, final = 0.649083 2.46901e-05 Force max component initial, final = 0.557384 1.76848e-05 Final line search alpha, max atom move = 1 1.76848e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67954 | 0.67954 | 0.67954 | 0.0 | 83.47 Neigh | 0.044569 | 0.044569 | 0.044569 | 0.0 | 5.47 Comm | 0.024038 | 0.024038 | 0.024038 | 0.0 | 2.95 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.08 Other | | 0.0651 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476544 -515.55067 -515.55067 -224.70674 304.36629 -222.02271 -756.46379 -515.55067 0 1476600 -515.55273 -515.55273 -14.712061 -102.71013 -9.9210783 68.495023 -515.55273 0 1476700 -515.55287 -515.55287 12.712488 4.3493482 15.312507 18.475608 -515.55287 0 1476800 -515.55287 -515.55287 1.3848203 1.0877268 0.83395301 2.2327812 -515.55287 0 1476900 -515.55287 -515.55287 1.7357008 0.49582652 3.9385239 0.77275197 -515.55287 0 1477000 -515.55287 -515.55287 -0.058634914 0.18333509 -0.30793482 -0.051305017 -515.55287 0 1477100 -515.55287 -515.55287 -0.00011673936 -9.696999e-05 -9.6424925e-05 -0.00015682315 -515.55287 0 1477200 -515.55287 -515.55287 -7.7092052e-07 1.7006725e-07 -1.6198928e-06 -8.62936e-07 -515.55287 0 1477300 -515.55287 -515.55287 8.3421933e-09 7.1014201e-09 3.0505364e-09 1.4874624e-08 -515.55287 0 1477351 -515.55287 -515.55287 -1.4651855e-09 1.3940797e-09 -5.4614454e-10 -5.2434916e-09 -515.55287 0 Loop time of 1.00253 on 1 procs for 807 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.550669306 -515.552869656 -515.552869656 Force two-norm initial, final = 0.695279 1.04718e-11 Force max component initial, final = 0.597908 4.14481e-12 Final line search alpha, max atom move = 1 4.14481e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84674 | 0.84674 | 0.84674 | 0.0 | 84.46 Neigh | 0.043119 | 0.043119 | 0.043119 | 0.0 | 4.30 Comm | 0.029491 | 0.029491 | 0.029491 | 0.0 | 2.94 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.04 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.08 Other | | 0.08197 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477351 -515.61056 -515.61056 -156.94005 378.34504 -202.95157 -646.21362 -515.61056 0 1477400 -515.61244 -515.61244 -15.223124 -61.49841 59.634591 -43.805555 -515.61244 0 1477500 -515.61255 -515.61255 -10.395138 -6.4181453 -12.143947 -12.623321 -515.61255 0 1477600 -515.61256 -515.61256 0.7051522 1.3965216 1.3643984 -0.64546335 -515.61256 0 1477700 -515.61256 -515.61256 -0.013891346 0.031725951 -0.018369872 -0.055030118 -515.61256 0 1477800 -515.61256 -515.61256 9.0582172e-05 0.00038383554 0.00024998908 -0.00036207811 -515.61256 0 1477900 -515.61256 -515.61256 -1.5028277e-07 -8.8185059e-08 -1.8145356e-07 -1.8120967e-07 -515.61256 0 1477979 -515.61256 -515.61256 -4.9570718e-08 -7.3894685e-08 -4.5169496e-08 -2.9647971e-08 -515.61256 0 Loop time of 0.776204 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.610563586 -515.612556902 -515.612556902 Force two-norm initial, final = 0.642853 7.35949e-11 Force max component initial, final = 0.510648 5.83715e-11 Final line search alpha, max atom move = 1 5.83715e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64998 | 0.64998 | 0.64998 | 0.0 | 83.74 Neigh | 0.040535 | 0.040535 | 0.040535 | 0.0 | 5.22 Comm | 0.02292 | 0.02292 | 0.02292 | 0.0 | 2.95 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.08 Other | | 0.06202 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477979 -515.66807 -515.66807 -102.32338 456.90037 -202.16948 -561.70104 -515.66807 0 1478000 -515.66947 -515.66947 -14.049614 7.1098038 -13.238424 -36.020223 -515.66947 0 1478100 -515.66968 -515.66968 5.3568317 1.869408 13.34918 0.85190684 -515.66968 0 1478200 -515.66968 -515.66968 -0.2596474 0.31939407 -1.1511136 0.052777317 -515.66968 0 1478300 -515.66968 -515.66968 -0.40861082 -0.29818805 -0.46479525 -0.46284915 -515.66968 0 1478400 -515.66968 -515.66968 -0.1935336 -0.23091835 -0.24056732 -0.10911513 -515.66968 0 1478500 -515.66968 -515.66968 -0.00073927867 0.012073171 -0.013046542 -0.0012444658 -515.66968 0 1478596 -515.66968 -515.66968 0.00056988302 -0.0010232044 0.00073049227 0.0020023612 -515.66968 0 Loop time of 0.706129 on 1 procs for 617 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.668066521 -515.669683634 -515.669683634 Force two-norm initial, final = 0.619068 3.79641e-06 Force max component initial, final = 0.443786 1.58221e-06 Final line search alpha, max atom move = 1 1.58221e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60072 | 0.60072 | 0.60072 | 0.0 | 85.07 Neigh | 0.028529 | 0.028529 | 0.028529 | 0.0 | 4.04 Comm | 0.020257 | 0.020257 | 0.020257 | 0.0 | 2.87 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.09 Other | | 0.05586 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478596 -515.71544 -515.71544 -139.32081 408.30992 -294.63863 -531.63371 -515.71544 0 1478600 -515.71617 -515.71617 274.75554 459.1372 108.84142 256.28798 -515.71617 0 1478700 -515.71662 -515.71662 -3.6064659 19.255731 -25.25599 -4.8191386 -515.71662 0 1478800 -515.71663 -515.71663 -0.60456625 -0.97554551 -0.24505568 -0.59309757 -515.71663 0 1478900 -515.71663 -515.71663 -0.19810654 -0.30192242 -0.11236579 -0.1800314 -515.71663 0 1479000 -515.71663 -515.71663 -0.15216548 -0.11657559 -0.24605534 -0.093865518 -515.71663 0 1479100 -515.71663 -515.71663 -0.00053260455 -0.00089265294 -1.258117e-05 -0.00069257953 -515.71663 0 1479200 -515.71663 -515.71663 4.6562383e-06 -3.0619869e-05 4.4350542e-05 2.3804126e-07 -515.71663 0 1479261 -515.71663 -515.71663 1.4141957e-06 1.4433856e-06 2.4010004e-06 3.9820117e-07 -515.71663 0 Loop time of 0.812274 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.715442327 -515.7166262 -515.7166262 Force two-norm initial, final = 0.595401 3.27983e-09 Force max component initial, final = 0.419975 1.8967e-09 Final line search alpha, max atom move = 1 1.8967e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67903 | 0.67903 | 0.67903 | 0.0 | 83.60 Neigh | 0.043384 | 0.043384 | 0.043384 | 0.0 | 5.34 Comm | 0.02415 | 0.02415 | 0.02415 | 0.0 | 2.97 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.08 Other | | 0.06493 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479261 -515.74279 -515.74279 -130.53106 278.73097 -361.87154 -308.4526 -515.74279 0 1479300 -515.74318 -515.74318 -1.1939957 -4.2393169 19.288912 -18.631583 -515.74318 0 1479400 -515.74322 -515.74322 -3.7987832 -8.4840487 1.3472731 -4.259574 -515.74322 0 1479500 -515.74322 -515.74322 -1.0638362 2.6020153 -2.9938609 -2.7996629 -515.74322 0 1479600 -515.74322 -515.74322 1.1031171 0.61291007 0.63067682 2.0657643 -515.74322 0 1479700 -515.74322 -515.74322 -0.14105894 -0.27362972 0.0065448714 -0.15609197 -515.74322 0 1479713 -515.74322 -515.74322 -0.0029294087 -0.016526984 0.029300509 -0.021561751 -515.74322 0 Loop time of 0.616096 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.742785889 -515.743221642 -515.743221642 Force two-norm initial, final = 0.442946 3.20544e-05 Force max component initial, final = 0.285825 2.31441e-05 Final line search alpha, max atom move = 1 2.31441e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4988 | 0.4988 | 0.4988 | 0.0 | 80.96 Neigh | 0.048225 | 0.048225 | 0.048225 | 0.0 | 7.83 Comm | 0.018782 | 0.018782 | 0.018782 | 0.0 | 3.05 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.08 Other | | 0.04967 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 84 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479713 -515.74162 -515.74162 -24.007948 137.2509 -311.3647 102.08996 -515.74162 0 1479800 -515.74172 -515.74172 -0.54852501 -1.2378433 -0.82898551 0.42125381 -515.74172 0 1479900 -515.74172 -515.74172 1.0961488 -3.4882632 3.7003876 3.0763219 -515.74172 0 1480000 -515.74172 -515.74172 0.017426992 0.012135994 0.069012843 -0.028867861 -515.74172 0 1480013 -515.74172 -515.74172 -0.013642364 -0.016512052 -0.039277611 0.014862571 -515.74172 0 Loop time of 0.360634 on 1 procs for 300 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.741621341 -515.741719792 -515.741719792 Force two-norm initial, final = 0.282575 3.80191e-05 Force max component initial, final = 0.245904 3.10239e-05 Final line search alpha, max atom move = 1 3.10239e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31184 | 0.31184 | 0.31184 | 0.0 | 86.47 Neigh | 0.0087469 | 0.0087469 | 0.0087469 | 0.0 | 2.43 Comm | 0.010106 | 0.010106 | 0.010106 | 0.0 | 2.80 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.08 Other | | 0.0296 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480013 -515.70709 -515.70709 123.29547 107.93137 -249.93392 511.88897 -515.70709 0 1480100 -515.708 -515.708 -2.1822789 -14.110812 0.12006888 7.4439066 -515.708 0 1480200 -515.70801 -515.70801 -0.080661208 -0.86963503 -0.087895958 0.71554737 -515.70801 0 1480300 -515.70801 -515.70801 0.0089223208 0.021563299 0.0056699053 -0.00046624192 -515.70801 0 1480400 -515.70801 -515.70801 0.00018413626 0.0065645277 -7.51787e-05 -0.0059369402 -515.70801 0 1480500 -515.70801 -515.70801 2.3879288e-05 2.2732722e-05 1.7272106e-05 3.1633035e-05 -515.70801 0 1480600 -515.70801 -515.70801 -6.4076647e-08 -3.3016331e-07 3.0275254e-07 -1.6481917e-07 -515.70801 0 1480700 -515.70801 -515.70801 -2.7092518e-09 -1.7195085e-08 -6.6811539e-09 1.5748483e-08 -515.70801 0 1480800 -515.70801 -515.70801 -7.1455172e-09 -3.8705878e-09 -5.0702568e-09 -1.2495707e-08 -515.70801 0 1480893 -515.70801 -515.70801 -2.179252e-09 -2.6018772e-09 1.4145161e-09 -5.350395e-09 -515.70801 0 Loop time of 1.08171 on 1 procs for 880 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.707092712 -515.708007469 -515.708007469 Force two-norm initial, final = 0.474812 5.10699e-12 Force max component initial, final = 0.404267 4.22507e-12 Final line search alpha, max atom move = 1 4.22507e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93652 | 0.93652 | 0.93652 | 0.0 | 86.58 Neigh | 0.023073 | 0.023073 | 0.023073 | 0.0 | 2.13 Comm | 0.030526 | 0.030526 | 0.030526 | 0.0 | 2.82 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.09 Other | | 0.09048 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480893 -515.64176 -515.64176 248.40133 84.104639 -174.7216 835.82096 -515.64176 0 1480900 -515.64358 -515.64358 9.1628015 -99.429409 -28.724856 155.64267 -515.64358 0 1481000 -515.64446 -515.64446 -1.6354556 -4.972919 3.3527728 -3.2862205 -515.64446 0 1481100 -515.64447 -515.64447 -0.041130211 -0.42300196 -2.1981127 2.497724 -515.64447 0 1481200 -515.64447 -515.64447 -1.3375021 -1.1954065 -2.1471451 -0.66995465 -515.64447 0 1481300 -515.64447 -515.64447 -0.085973237 -0.052894713 -0.079686142 -0.12533886 -515.64447 0 1481400 -515.64447 -515.64447 -0.06662388 -0.039613324 -0.081044299 -0.079214018 -515.64447 0 1481500 -515.64447 -515.64447 -0.0028493201 -0.0035343954 -0.0015650263 -0.0034485387 -515.64447 0 1481600 -515.64447 -515.64447 -7.9740339e-06 1.5030185e-05 -2.9565996e-05 -9.3862904e-06 -515.64447 0 Loop time of 0.847829 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.641756324 -515.644467818 -515.644467818 Force two-norm initial, final = 0.714836 1.85048e-07 Force max component initial, final = 0.660175 3.5438e-08 Final line search alpha, max atom move = 1 3.5438e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72469 | 0.72469 | 0.72469 | 0.0 | 85.48 Neigh | 0.029111 | 0.029111 | 0.029111 | 0.0 | 3.43 Comm | 0.024057 | 0.024057 | 0.024057 | 0.0 | 2.84 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.08 Other | | 0.06909 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481600 -515.55427 -515.55427 288.19093 -60.79655 -136.69252 1062.0618 -515.55427 0 1481700 -515.55891 -515.55891 5.8530265 2.2030855 15.904096 -0.54810214 -515.55891 0 1481800 -515.55893 -515.55893 2.9764629 4.3160944 1.1613091 3.4519852 -515.55893 0 1481900 -515.55893 -515.55893 2.3987475 0.53561356 4.0542423 2.6063868 -515.55893 0 1482000 -515.55893 -515.55893 -0.030070307 -0.093235695 0.089733556 -0.086708783 -515.55893 0 1482100 -515.55893 -515.55893 0.029230484 0.017907838 0.055049763 0.01473385 -515.55893 0 1482200 -515.55893 -515.55893 0.00021236106 -0.003779943 0.00032337041 0.0040936557 -515.55893 0 1482300 -515.55893 -515.55893 1.50409e-07 -6.0427743e-06 3.2233644e-06 3.2706369e-06 -515.55893 0 1482388 -515.55893 -515.55893 -9.7528826e-08 -8.1508698e-08 -1.1805844e-07 -9.3019342e-08 -515.55893 0 Loop time of 1.00965 on 1 procs for 788 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.554266946 -515.558929854 -515.558929854 Force two-norm initial, final = 0.901925 1.41514e-10 Force max component initial, final = 0.83908 9.33019e-11 Final line search alpha, max atom move = 1 9.33019e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85577 | 0.85577 | 0.85577 | 0.0 | 84.76 Neigh | 0.039579 | 0.039579 | 0.039579 | 0.0 | 3.92 Comm | 0.029323 | 0.029323 | 0.029323 | 0.0 | 2.90 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.08 Other | | 0.08401 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482388 -515.45512 -515.45512 300.30546 -192.83264 -126.05613 1219.8051 -515.45512 0 1482400 -515.46039 -515.46039 -637.77007 -688.47943 -635.18645 -589.64433 -515.46039 0 1482500 -515.46126 -515.46126 -3.2951705 -3.4619262 -12.231275 5.8076896 -515.46126 0 1482600 -515.46127 -515.46127 0.14345856 -1.2407456 2.7353491 -1.0642278 -515.46127 0 1482700 -515.46127 -515.46127 -1.0798686 -1.2201219 0.033695534 -2.0531796 -515.46127 0 1482800 -515.46127 -515.46127 -0.21598027 -0.42754857 0.24397719 -0.46436943 -515.46127 0 1482900 -515.46127 -515.46127 0.018138252 0.026356831 -0.0061307124 0.034188636 -515.46127 0 1483000 -515.46127 -515.46127 -3.5431983e-05 0.0014405624 0.0023435539 -0.0038904123 -515.46127 0 1483100 -515.46127 -515.46127 1.8053988e-05 5.4493953e-06 3.0569834e-05 1.8142735e-05 -515.46127 0 1483200 -515.46127 -515.46127 8.2876213e-08 -5.0461872e-08 2.0937985e-07 8.9710662e-08 -515.46127 0 1483282 -515.46127 -515.46127 3.6578335e-08 3.8975019e-08 2.6173927e-08 4.4586058e-08 -515.46127 0 Loop time of 1.11129 on 1 procs for 894 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.455121416 -515.461266939 -515.461266939 Force two-norm initial, final = 1.04592 6.59379e-11 Force max component initial, final = 0.963997 3.52303e-11 Final line search alpha, max atom move = 1 3.52303e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95457 | 0.95457 | 0.95457 | 0.0 | 85.90 Neigh | 0.031381 | 0.031381 | 0.031381 | 0.0 | 2.82 Comm | 0.031394 | 0.031394 | 0.031394 | 0.0 | 2.82 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.09 Other | | 0.09274 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 56 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483282 -515.35103 -515.35103 347.21335 -248.75483 -85.941422 1376.3363 -515.35103 0 1483300 -515.35721 -515.35721 167.29703 143.61879 -152.02841 510.3007 -515.35721 0 1483400 -515.35794 -515.35794 -2.2851351 -3.4132496 -1.0529829 -2.3891728 -515.35794 0 1483500 -515.35794 -515.35794 -3.1587983 -0.23734826 -5.4518786 -3.7871681 -515.35794 0 1483600 -515.35794 -515.35794 1.1190908 1.0663795 0.73383738 1.5570557 -515.35794 0 1483700 -515.35794 -515.35794 -0.03266011 -0.13535674 -0.12577415 0.16315056 -515.35794 0 1483800 -515.35794 -515.35794 -0.002826408 -0.0023909811 -0.0027598259 -0.0033284169 -515.35794 0 1483812 -515.35794 -515.35794 -0.0014023704 -0.00083399219 -0.0016313656 -0.0017417533 -515.35794 0 Loop time of 0.674869 on 1 procs for 530 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.351029495 -515.35793944 -515.35793944 Force two-norm initial, final = 1.1763 2.13521e-06 Force max component initial, final = 1.08801 1.37669e-06 Final line search alpha, max atom move = 1 1.37669e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54927 | 0.54927 | 0.54927 | 0.0 | 81.39 Neigh | 0.049961 | 0.049961 | 0.049961 | 0.0 | 7.40 Comm | 0.020643 | 0.020643 | 0.020643 | 0.0 | 3.06 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.08 Other | | 0.05433 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 87 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483812 -515.24872 -515.24872 416.56794 -180.96126 -45.147099 1475.8122 -515.24872 0 1483900 -515.25612 -515.25612 2.4974232 11.783872 -13.362876 9.0712735 -515.25612 0 1484000 -515.25615 -515.25615 0.24184431 1.1217957 -0.2618964 -0.13436641 -515.25615 0 1484100 -515.25615 -515.25615 -0.17496533 -0.15404188 -0.10643964 -0.26441448 -515.25615 0 1484200 -515.25615 -515.25615 -0.0016897989 -0.0030402431 -0.013854051 0.011824898 -515.25615 0 1484300 -515.25615 -515.25615 -0.009519887 -0.0079387907 -0.01163205 -0.0089888197 -515.25615 0 1484400 -515.25615 -515.25615 -2.408447e-06 9.0963828e-06 2.2433759e-06 -1.85651e-05 -515.25615 0 1484500 -515.25615 -515.25615 -2.0817261e-07 -3.7635429e-07 1.1565007e-07 -3.6381361e-07 -515.25615 0 1484600 -515.25615 -515.25615 2.8167836e-08 8.0813001e-08 -5.9996351e-08 6.3686859e-08 -515.25615 0 1484700 -515.25615 -515.25615 7.6043211e-09 1.6393409e-08 8.4457969e-10 5.5749744e-09 -515.25615 0 1484739 -515.25615 -515.25615 9.4270396e-10 2.0582299e-09 1.8142121e-09 -1.0443301e-09 -515.25615 0 Loop time of 1.09898 on 1 procs for 927 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.248716631 -515.256152974 -515.256152974 Force two-norm initial, final = 1.24456 2.86284e-12 Force max component initial, final = 1.167 1.62834e-12 Final line search alpha, max atom move = 1 1.62834e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93682 | 0.93682 | 0.93682 | 0.0 | 85.24 Neigh | 0.039881 | 0.039881 | 0.039881 | 0.0 | 3.63 Comm | 0.031737 | 0.031737 | 0.031737 | 0.0 | 2.89 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.08 Other | | 0.08949 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484739 -515.15562 -515.15562 414.41654 -209.82364 -9.814774 1462.888 -515.15562 0 1484800 -515.16254 -515.16254 18.096806 15.707575 13.856683 24.72616 -515.16254 0 1484900 -515.16264 -515.16264 0.68572164 2.3942776 -2.1176884 1.7805758 -515.16264 0 1485000 -515.16264 -515.16264 -0.32626926 1.0808934 -0.29706723 -1.7626339 -515.16264 0 1485100 -515.16264 -515.16264 0.13448245 -0.36755592 1.0207137 -0.24971047 -515.16264 0 1485200 -515.16264 -515.16264 -0.048476106 -0.064848943 -0.036372658 -0.044206716 -515.16264 0 1485300 -515.16264 -515.16264 0.0052808423 0.013258051 -0.0030919518 0.0056764278 -515.16264 0 1485400 -515.16264 -515.16264 0.0029013614 0.045218193 0.035321765 -0.071835874 -515.16264 0 1485500 -515.16264 -515.16264 -4.6353991e-05 -5.2778749e-05 -5.5589532e-05 -3.0693692e-05 -515.16264 0 1485600 -515.16264 -515.16264 -4.9998435e-08 6.1527622e-08 -5.4417777e-09 -2.0608115e-07 -515.16264 0 1485700 -515.16264 -515.16264 -6.5169523e-09 -4.0290368e-09 -3.5530724e-10 -1.5166513e-08 -515.16264 0 1485777 -515.16264 -515.16264 -6.0288803e-09 -1.5533486e-08 -3.1220037e-10 -2.2409551e-09 -515.16264 0 Loop time of 1.24794 on 1 procs for 1038 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.155615328 -515.162642184 -515.162642184 Force two-norm initial, final = 1.23216 1.25985e-11 Force max component initial, final = 1.15719 1.22938e-11 Final line search alpha, max atom move = 1 1.22938e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0718 | 1.0718 | 1.0718 | 0.0 | 85.89 Neigh | 0.035797 | 0.035797 | 0.035797 | 0.0 | 2.87 Comm | 0.035682 | 0.035682 | 0.035682 | 0.0 | 2.86 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.08 Other | | 0.1034 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485777 -515.07476 -515.07476 416.57787 -193.11092 51.181393 1391.6631 -515.07476 0 1485800 -515.08032 -515.08032 -118.61448 -378.38615 -38.962291 61.504994 -515.08032 0 1485900 -515.08084 -515.08084 1.2772596 2.7890361 18.332373 -17.28963 -515.08084 0 1486000 -515.08084 -515.08084 -0.96521437 -0.13820836 -0.9867977 -1.770637 -515.08084 0 1486100 -515.08085 -515.08085 0.019888224 0.054905359 0.30343971 -0.2986804 -515.08085 0 1486200 -515.08085 -515.08085 0.23047345 0.0595971 0.56622275 0.065600496 -515.08085 0 1486300 -515.08085 -515.08085 -7.960631e-06 0.42065289 -0.029606695 -0.39107008 -515.08085 0 1486400 -515.08085 -515.08085 0.049182735 0.070645902 0.043409266 0.033493036 -515.08085 0 1486433 -515.08085 -515.08085 -0.06668409 -0.062182233 -0.060291586 -0.077578451 -515.08085 0 Loop time of 0.762619 on 1 procs for 656 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.074755601 -515.080845663 -515.080845663 Force two-norm initial, final = 1.16838 0.000110073 Force max component initial, final = 1.10126 6.13854e-05 Final line search alpha, max atom move = 1 6.13854e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63966 | 0.63966 | 0.63966 | 0.0 | 83.88 Neigh | 0.039175 | 0.039175 | 0.039175 | 0.0 | 5.14 Comm | 0.022622 | 0.022622 | 0.022622 | 0.0 | 2.97 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.08 Other | | 0.06041 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486433 -515.00731 -515.00731 330.35007 -296.76475 11.018933 1276.796 -515.00731 0 1486500 -515.01193 -515.01193 52.79235 5.3699353 62.008562 90.998554 -515.01193 0 1486600 -515.01202 -515.01202 -5.3393106 -8.3925879 -11.547558 3.922214 -515.01202 0 1486700 -515.01202 -515.01202 -0.79846336 4.7826286 -5.0960279 -2.0819908 -515.01202 0 1486800 -515.01202 -515.01202 -2.7723045 -5.0501242 -2.9473235 -0.31946573 -515.01202 0 1486900 -515.01202 -515.01202 -0.10290048 -0.0037503557 0.23510871 -0.5400598 -515.01202 0 1487000 -515.01202 -515.01202 0.27585947 0.46998906 -0.10900134 0.4665907 -515.01202 0 1487100 -515.01202 -515.01202 0.226268 0.14046167 0.39266548 0.14567684 -515.01202 0 1487200 -515.01202 -515.01202 0.00470246 0.01058781 -0.0030210656 0.0065406355 -515.01202 0 1487300 -515.01202 -515.01202 0.0012018271 0.0014731339 0.00072158932 0.001410758 -515.01202 0 1487400 -515.01202 -515.01202 -3.3003734e-05 0.00026780216 -0.00029164884 -7.5164515e-05 -515.01202 0 1487500 -515.01202 -515.01202 9.1130581e-08 6.0970948e-07 7.1197178e-07 -1.0482895e-06 -515.01202 0 1487571 -515.01202 -515.01202 1.8143588e-08 4.2126651e-08 -6.1963104e-08 7.4267218e-08 -515.01202 0 Loop time of 1.33901 on 1 procs for 1138 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.00731227 -515.01202223 -515.01202223 Force two-norm initial, final = 1.08233 9.84342e-11 Force max component initial, final = 1.01073 5.87849e-11 Final line search alpha, max atom move = 1 5.87849e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1253 | 1.1253 | 1.1253 | 0.0 | 84.04 Neigh | 0.064906 | 0.064906 | 0.064906 | 0.0 | 4.85 Comm | 0.03966 | 0.03966 | 0.03966 | 0.0 | 2.96 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.08 Other | | 0.1079 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 120 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487571 -514.95275 -514.95275 260.27107 -242.94421 -1.3660425 1025.1235 -514.95275 0 1487600 -514.95562 -514.95562 -20.079558 24.509707 -13.057857 -71.690523 -514.95562 0 1487700 -514.95576 -514.95576 -5.5341639 -2.2743342 -5.1403714 -9.187786 -514.95576 0 1487800 -514.95576 -514.95576 0.044808825 -0.12056066 -0.13583957 0.3908267 -514.95576 0 1487900 -514.95576 -514.95576 0.026353583 0.030213104 0.050028596 -0.0011809507 -514.95576 0 1488000 -514.95576 -514.95576 -1.3456451e-07 -6.4529677e-06 8.926784e-06 -2.8775099e-06 -514.95576 0 1488022 -514.95576 -514.95576 -8.2472209e-08 -3.0569106e-05 -4.7069597e-06 3.5028649e-05 -514.95576 0 Loop time of 0.535082 on 1 procs for 451 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.952745163 -514.955761306 -514.955761306 Force two-norm initial, final = 0.871573 3.74615e-08 Force max component initial, final = 0.811754 2.77358e-08 Final line search alpha, max atom move = 1 2.77358e-08 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44851 | 0.44851 | 0.44851 | 0.0 | 83.82 Neigh | 0.026704 | 0.026704 | 0.026704 | 0.0 | 4.99 Comm | 0.015866 | 0.015866 | 0.015866 | 0.0 | 2.97 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.08 Other | | 0.04345 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488022 -514.91065 -514.91065 155.10173 -194.64697 -62.283284 722.23545 -514.91065 0 1488100 -514.91232 -514.91232 7.5879348 8.3614662 5.3637816 9.0385565 -514.91232 0 1488200 -514.91233 -514.91233 0.83305376 1.1256308 1.0880266 0.28550389 -514.91233 0 1488300 -514.91233 -514.91233 0.21595695 0.070227334 0.14554394 0.43209959 -514.91233 0 1488400 -514.91233 -514.91233 0.043753002 0.04489626 0.041192366 0.04517038 -514.91233 0 1488500 -514.91233 -514.91233 1.2432491e-05 1.455178e-06 2.3301306e-05 1.254099e-05 -514.91233 0 1488600 -514.91233 -514.91233 -2.0986466e-08 -1.6094118e-08 -2.8352547e-08 -1.8512732e-08 -514.91233 0 1488674 -514.91233 -514.91233 5.2875086e-09 -2.3966955e-08 3.0682118e-09 3.6761269e-08 -514.91233 0 Loop time of 0.799365 on 1 procs for 652 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.910649857 -514.912325508 -514.912325508 Force two-norm initial, final = 0.625397 3.63107e-11 Force max component initial, final = 0.572031 2.91141e-11 Final line search alpha, max atom move = 1 2.91141e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67002 | 0.67002 | 0.67002 | 0.0 | 83.82 Neigh | 0.037785 | 0.037785 | 0.037785 | 0.0 | 4.73 Comm | 0.023652 | 0.023652 | 0.023652 | 0.0 | 2.96 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.09 Other | | 0.06699 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488674 -514.88046 -514.88046 80.011804 -148.45153 -84.868113 473.35505 -514.88046 0 1488700 -514.88121 -514.88121 -2.9449895 27.568772 23.255413 -59.659153 -514.88121 0 1488800 -514.88125 -514.88125 0.11375508 1.9946429 -1.0839281 -0.5694495 -514.88125 0 1488900 -514.88125 -514.88125 -0.12560949 -0.046755644 -0.1281933 -0.20187953 -514.88125 0 1489000 -514.88125 -514.88125 -0.28048436 -0.28945767 -0.21563045 -0.33636496 -514.88125 0 1489100 -514.88125 -514.88125 0.022870967 0.001077103 -0.024001059 0.091536856 -514.88125 0 1489115 -514.88125 -514.88125 -0.062934361 -0.16772708 0.014553353 -0.03562936 -514.88125 0 Loop time of 0.529489 on 1 procs for 441 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.880457052 -514.881246603 -514.881246603 Force two-norm initial, final = 0.421403 0.000138093 Force max component initial, final = 0.37496 0.000132877 Final line search alpha, max atom move = 1 0.000132877 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44212 | 0.44212 | 0.44212 | 0.0 | 83.50 Neigh | 0.027259 | 0.027259 | 0.027259 | 0.0 | 5.15 Comm | 0.015987 | 0.015987 | 0.015987 | 0.0 | 3.02 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.08 Other | | 0.04359 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489115 -514.86216 -514.86216 57.181153 -67.534843 -59.21891 298.29721 -514.86216 0 1489200 -514.86247 -514.86247 -7.8749575 -20.263527 12.531753 -15.893099 -514.86247 0 1489300 -514.86247 -514.86247 -0.29192363 -0.92752129 0.55542671 -0.50367632 -514.86247 0 1489400 -514.86247 -514.86247 0.58327059 0.38588748 0.98344617 0.38047811 -514.86247 0 1489500 -514.86247 -514.86247 -0.0037237115 -0.0039733468 -0.0036310774 -0.0035667104 -514.86247 0 1489600 -514.86247 -514.86247 1.748368e-05 1.9409249e-05 3.4835895e-05 -1.7941053e-06 -514.86247 0 1489700 -514.86247 -514.86247 1.4553363e-08 9.5150587e-09 1.4369665e-08 1.9775366e-08 -514.86247 0 1489785 -514.86247 -514.86247 1.4293476e-08 1.9784282e-08 1.3997894e-08 9.0982517e-09 -514.86247 0 Loop time of 0.770358 on 1 procs for 670 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.862162313 -514.862466776 -514.862466776 Force two-norm initial, final = 0.260517 2.29762e-11 Force max component initial, final = 0.236308 1.5674e-11 Final line search alpha, max atom move = 1 1.5674e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66246 | 0.66246 | 0.66246 | 0.0 | 85.99 Neigh | 0.019332 | 0.019332 | 0.019332 | 0.0 | 2.51 Comm | 0.022485 | 0.022485 | 0.022485 | 0.0 | 2.92 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.08 Other | | 0.0653 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489785 -514.85634 -514.85634 17.178661 7.2227383 -49.727813 94.041058 -514.85634 0 1489800 -514.85638 -514.85638 6.8344278 3.9238593 7.2579802 9.3214438 -514.85638 0 1489900 -514.85638 -514.85638 -0.17516897 -0.26208002 0.33353958 -0.59696647 -514.85638 0 1490000 -514.85638 -514.85638 0.026396401 0.20831287 -0.027317873 -0.10180579 -514.85638 0 1490100 -514.85638 -514.85638 -0.0024141103 0.014730629 -0.0047892884 -0.017183671 -514.85638 0 1490175 -514.85638 -514.85638 -1.1293842e-05 6.0047342e-06 -3.0141534e-05 -9.7447267e-06 -514.85638 0 Loop time of 0.427594 on 1 procs for 390 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.856339948 -514.856380445 -514.856380445 Force two-norm initial, final = 0.0898205 2.65418e-07 Force max component initial, final = 0.0745023 6.96366e-08 Final line search alpha, max atom move = 1 6.96366e-08 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37304 | 0.37304 | 0.37304 | 0.0 | 87.24 Neigh | 0.0050585 | 0.0050585 | 0.0050585 | 0.0 | 1.18 Comm | 0.012241 | 0.012241 | 0.012241 | 0.0 | 2.86 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.09 Other | | 0.0368 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490175 -514.863 -514.863 -23.86168 80.565061 -41.388276 -110.76183 -514.863 0 1490200 -514.86304 -514.86304 -3.4875342 -5.0547752 3.4507398 -8.8585673 -514.86304 0 1490300 -514.86305 -514.86305 -0.96755373 -1.7398768 -0.26551819 -0.89726618 -514.86305 0 1490400 -514.86305 -514.86305 -0.077850686 -0.19807253 -0.33818073 0.3027012 -514.86305 0 1490500 -514.86305 -514.86305 0.10085329 0.17577759 0.042943484 0.083838796 -514.86305 0 1490600 -514.86305 -514.86305 -0.00062740825 -0.00026862491 -0.00045617227 -0.0011574276 -514.86305 0 1490604 -514.86305 -514.86305 0.0047207537 0.0041081382 0.0026818141 0.0073723087 -514.86305 0 Loop time of 0.482622 on 1 procs for 429 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.862998058 -514.86304672 -514.86304672 Force two-norm initial, final = 0.117832 7.17081e-06 Force max component initial, final = 0.0877504 5.84073e-06 Final line search alpha, max atom move = 1 5.84073e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42135 | 0.42135 | 0.42135 | 0.0 | 87.31 Neigh | 0.0043528 | 0.0043528 | 0.0043528 | 0.0 | 0.90 Comm | 0.014414 | 0.014414 | 0.014414 | 0.0 | 2.99 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.08 Other | | 0.04199 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490604 -514.88206 -514.88206 -62.683847 153.76096 -32.694963 -309.11754 -514.88206 0 1490700 -514.88238 -514.88238 -3.0001275 -2.6517651 -5.7476758 -0.60094155 -514.88238 0 1490800 -514.88238 -514.88238 0.69939016 0.81658847 0.47861005 0.80297196 -514.88238 0 1490900 -514.88238 -514.88238 0.1773065 0.26743583 0.29602297 -0.031539297 -514.88238 0 1491000 -514.88238 -514.88238 -0.40769342 -0.52385552 -0.3681405 -0.33108426 -514.88238 0 1491100 -514.88238 -514.88238 -0.0049788593 -0.05482035 0.024258796 0.015624976 -514.88238 0 1491200 -514.88238 -514.88238 -0.001123838 0.0086178468 -0.013166776 0.001177415 -514.88238 0 1491300 -514.88238 -514.88238 -0.0018411741 -0.0014207656 -0.0021078595 -0.0019948973 -514.88238 0 1491400 -514.88238 -514.88238 -3.0617727e-09 -1.0373028e-08 -6.5552186e-08 6.6739896e-08 -514.88238 0 1491500 -514.88238 -514.88238 3.997951e-08 5.1142836e-08 1.4440248e-08 5.4355445e-08 -514.88238 0 1491600 -514.88238 -514.88238 2.6366956e-08 1.6387585e-10 2.2919424e-08 5.6017569e-08 -514.88238 0 1491700 -514.88238 -514.88238 -8.8403518e-09 -4.3172776e-09 -1.1247065e-08 -1.0956713e-08 -514.88238 0 1491739 -514.88238 -514.88238 4.8616617e-09 4.3653875e-09 -4.5822784e-09 1.4801876e-08 -514.88238 0 Loop time of 1.28963 on 1 procs for 1135 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.882059097 -514.882384079 -514.882384079 Force two-norm initial, final = 0.287155 1.37266e-11 Force max component initial, final = 0.244892 1.17269e-11 Final line search alpha, max atom move = 1 1.17269e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1227 | 1.1227 | 1.1227 | 0.0 | 87.05 Neigh | 0.017281 | 0.017281 | 0.017281 | 0.0 | 1.34 Comm | 0.036905 | 0.036905 | 0.036905 | 0.0 | 2.86 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.09 Other | | 0.1114 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491739 -514.9133 -514.9133 -97.372414 227.30924 -22.92774 -496.49875 -514.9133 0 1491800 -514.91413 -514.91413 3.0756182 5.6736373 -6.2806435 9.833861 -514.91413 0 1491900 -514.91415 -514.91415 0.805751 -0.91055312 2.2222767 1.1055294 -514.91415 0 1492000 -514.91415 -514.91415 0.1916997 -1.3056268 1.0809282 0.79979772 -514.91415 0 1492100 -514.91415 -514.91415 -0.0082743144 0.11513452 -0.15919175 0.019234286 -514.91415 0 1492200 -514.91415 -514.91415 -0.00014052873 -0.00018604902 -9.8218514e-05 -0.00013731866 -514.91415 0 1492300 -514.91415 -514.91415 -2.4042787e-07 -2.2028696e-06 1.4519069e-06 2.9679109e-08 -514.91415 0 1492400 -514.91415 -514.91415 1.2049205e-08 6.9639474e-09 -2.0423411e-08 4.9607077e-08 -514.91415 0 1492500 -514.91415 -514.91415 -9.5546712e-09 -8.4984505e-09 -7.2196599e-09 -1.2945903e-08 -514.91415 0 1492520 -514.91415 -514.91415 -2.6149269e-10 8.2226864e-10 -5.1172911e-09 3.5105444e-09 -514.91415 0 Loop time of 0.891658 on 1 procs for 781 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.913298724 -514.91414695 -514.91414695 Force two-norm initial, final = 0.453383 5.3734e-12 Force max component initial, final = 0.393318 4.05361e-12 Final line search alpha, max atom move = 1 4.05361e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76305 | 0.76305 | 0.76305 | 0.0 | 85.58 Neigh | 0.025496 | 0.025496 | 0.025496 | 0.0 | 2.86 Comm | 0.026194 | 0.026194 | 0.026194 | 0.0 | 2.94 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.08 Other | | 0.07602 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492520 -514.95612 -514.95612 -115.96032 316.20202 -10.696006 -653.38698 -514.95612 0 1492600 -514.95766 -514.95766 13.696297 19.015253 -20.126626 42.200265 -514.95766 0 1492700 -514.9577 -514.9577 0.51188236 -3.591776 1.7895483 3.3378747 -514.9577 0 1492800 -514.9577 -514.9577 0.48055532 -1.2506275 0.045520932 2.6467725 -514.9577 0 1492900 -514.9577 -514.9577 0.15022839 0.17131648 0.068818341 0.21055035 -514.9577 0 1493000 -514.9577 -514.9577 0.00028473697 0.00040511603 0.00029933854 0.00014975635 -514.9577 0 Loop time of 0.590254 on 1 procs for 480 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.956124067 -514.957700212 -514.957700212 Force two-norm initial, final = 0.603111 6.4127e-07 Force max component initial, final = 0.517556 3.20822e-07 Final line search alpha, max atom move = 1 3.20822e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47456 | 0.47456 | 0.47456 | 0.0 | 80.40 Neigh | 0.049094 | 0.049094 | 0.049094 | 0.0 | 8.32 Comm | 0.018639 | 0.018639 | 0.018639 | 0.0 | 3.16 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.08 Other | | 0.04741 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493000 -515.01077 -515.01077 -177.01331 312.14034 6.0433832 -849.22364 -515.01077 0 1493100 -515.01335 -515.01335 -41.593934 -63.811382 16.645135 -77.615555 -515.01335 0 1493200 -515.01335 -515.01335 -1.6307893 -1.3336162 -0.87307489 -2.6856767 -515.01335 0 1493300 -515.01335 -515.01335 0.06241106 1.316497 0.47696455 -1.6062284 -515.01335 0 1493400 -515.01335 -515.01335 0.0014514493 0.2235092 -0.060752066 -0.15840278 -515.01335 0 1493500 -515.01335 -515.01335 0.056400813 0.11472268 0.0807167 -0.026236938 -515.01335 0 1493600 -515.01335 -515.01335 -0.010407127 -0.0026203916 -0.010218174 -0.018382816 -515.01335 0 1493700 -515.01335 -515.01335 0.0040778942 0.0040667288 0.0023964847 0.0057704692 -515.01335 0 1493800 -515.01335 -515.01335 -2.9118072e-06 6.6204644e-06 -2.6610857e-06 -1.26948e-05 -515.01335 0 1493900 -515.01335 -515.01335 1.5147041e-06 1.1037579e-06 1.7309185e-06 1.7094358e-06 -515.01335 0 1494000 -515.01335 -515.01335 4.7892854e-09 -1.6038682e-09 2.2935379e-08 -6.9636548e-09 -515.01335 0 1494002 -515.01335 -515.01335 -1.2679395e-08 -1.7890764e-08 -1.7319319e-08 -2.8281029e-09 -515.01335 0 Loop time of 1.17707 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.010766587 -515.01335287 -515.01335287 Force two-norm initial, final = 0.752524 2.13113e-11 Force max component initial, final = 0.672598 1.41657e-11 Final line search alpha, max atom move = 1 1.41657e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0038 | 1.0038 | 1.0038 | 0.0 | 85.28 Neigh | 0.036875 | 0.036875 | 0.036875 | 0.0 | 3.13 Comm | 0.034713 | 0.034713 | 0.034713 | 0.0 | 2.95 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.09 Other | | 0.1005 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494002 -515.07768 -515.07768 -267.98668 279.43832 -1.6876526 -1081.7107 -515.07768 0 1494100 -515.08183 -515.08183 -24.200378 0.75246353 -26.206009 -47.147588 -515.08183 0 1494200 -515.08184 -515.08184 2.2103775 1.9784999 -2.8973591 7.5499917 -515.08184 0 1494300 -515.08184 -515.08184 -4.1356094 -1.7032685 -4.3315543 -6.3720054 -515.08184 0 1494400 -515.08184 -515.08184 0.58947992 1.0506757 0.51625723 0.2015068 -515.08184 0 1494500 -515.08184 -515.08184 0.026275188 0.11962157 0.19292295 -0.23371895 -515.08184 0 1494600 -515.08184 -515.08184 -0.26613719 -0.83744063 -0.37812672 0.41715578 -515.08184 0 1494700 -515.08184 -515.08184 0.22103935 0.14682751 0.10721148 0.40907905 -515.08184 0 1494758 -515.08184 -515.08184 -0.15433428 -0.099511553 -0.21872088 -0.14477042 -515.08184 0 Loop time of 0.890653 on 1 procs for 756 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.077683839 -515.08184248 -515.08184248 Force two-norm initial, final = 0.926652 0.000223251 Force max component initial, final = 0.85658 0.000173155 Final line search alpha, max atom move = 1 0.000173155 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75214 | 0.75214 | 0.75214 | 0.0 | 84.45 Neigh | 0.036129 | 0.036129 | 0.036129 | 0.0 | 4.06 Comm | 0.026628 | 0.026628 | 0.026628 | 0.0 | 2.99 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.04 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.09 Other | | 0.07459 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494758 -515.15997 -515.15997 -453.54607 82.899496 -62.211891 -1381.3258 -515.15997 0 1494800 -515.16577 -515.16577 4.7762039 6.836085 165.7911 -158.29857 -515.16577 0 1494900 -515.16626 -515.16626 3.3208547 1.9767179 2.8239102 5.161936 -515.16626 0 1495000 -515.16627 -515.16627 -0.40860504 -0.06021696 -0.51202125 -0.65357691 -515.16627 0 1495100 -515.16627 -515.16627 0.16663826 -0.93386971 -0.46503427 1.8988188 -515.16627 0 1495200 -515.16627 -515.16627 -0.062195761 -0.019804311 -0.074614263 -0.092168709 -515.16627 0 1495210 -515.16627 -515.16627 -0.11232182 -0.055528385 -0.13366099 -0.14777608 -515.16627 0 Loop time of 0.565309 on 1 procs for 452 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.159969835 -515.166266192 -515.166266192 Force two-norm initial, final = 1.14418 0.000165514 Force max component initial, final = 1.09354 0.000116996 Final line search alpha, max atom move = 1 0.000116996 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45256 | 0.45256 | 0.45256 | 0.0 | 80.05 Neigh | 0.050278 | 0.050278 | 0.050278 | 0.0 | 8.89 Comm | 0.017696 | 0.017696 | 0.017696 | 0.0 | 3.13 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.08 Other | | 0.04423 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495210 -515.26032 -515.26032 -508.2766 48.959467 -26.888436 -1546.9008 -515.26032 0 1495300 -515.26776 -515.26776 29.530987 -2.6679103 41.061015 50.199856 -515.26776 0 1495400 -515.26789 -515.26789 -0.48154624 -0.17202181 -1.0127929 -0.25982405 -515.26789 0 1495500 -515.26789 -515.26789 -0.26553841 2.168678 -1.6506104 -1.3146829 -515.26789 0 1495600 -515.26789 -515.26789 0.004778791 0.18635348 -0.056256505 -0.1157606 -515.26789 0 1495663 -515.26789 -515.26789 0.065854498 0.0222498 0.092394755 0.08291894 -515.26789 0 Loop time of 0.570511 on 1 procs for 453 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.260319517 -515.267890809 -515.267890809 Force two-norm initial, final = 1.2767 0.00010243 Force max component initial, final = 1.22409 7.30795e-05 Final line search alpha, max atom move = 1 7.30795e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45421 | 0.45421 | 0.45421 | 0.0 | 79.61 Neigh | 0.052451 | 0.052451 | 0.052451 | 0.0 | 9.19 Comm | 0.018619 | 0.018619 | 0.018619 | 0.0 | 3.26 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.08 Other | | 0.0447 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25063 Ave neighs/atom = 216.06 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495663 -515.37543 -515.37543 -490.19327 49.474135 9.6477891 -1529.7017 -515.37543 0 1495700 -515.38292 -515.38292 -13.151913 7.8199533 -33.991716 -13.283977 -515.38292 0 1495800 -515.38329 -515.38329 3.0188346 -1.0160647 5.8656109 4.2069575 -515.38329 0 1495900 -515.3833 -515.3833 -0.19735785 -0.2346458 -0.21958828 -0.13783945 -515.3833 0 1496000 -515.3833 -515.3833 0.016076714 0.020953198 0.01313072 0.014146223 -515.3833 0 1496023 -515.3833 -515.3833 -0.043497869 -0.060985532 -0.043743784 -0.025764289 -515.3833 0 Loop time of 0.45163 on 1 procs for 360 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.375426619 -515.383297592 -515.383297592 Force two-norm initial, final = 1.26761 7.01448e-05 Force max component initial, final = 1.20993 4.82123e-05 Final line search alpha, max atom move = 1 4.82123e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3615 | 0.3615 | 0.3615 | 0.0 | 80.04 Neigh | 0.039797 | 0.039797 | 0.039797 | 0.0 | 8.81 Comm | 0.01418 | 0.01418 | 0.01418 | 0.0 | 3.14 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.08 Other | | 0.03571 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25090 ave 25090 max 25090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25090 Ave neighs/atom = 216.293 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496023 -515.49805 -515.49805 -400.72272 203.34098 17.596806 -1423.1059 -515.49805 0 1496100 -515.50526 -515.50526 -6.4378354 -13.78272 -6.7513456 1.2205593 -515.50526 0 1496200 -515.50531 -515.50531 2.4335064 5.8313288 0.63966287 0.8295276 -515.50531 0 1496300 -515.50531 -515.50531 -1.1576676 -1.6967983 -0.86410996 -0.91209442 -515.50531 0 1496400 -515.50531 -515.50531 0.1490604 0.14069923 0.1255535 0.18092846 -515.50531 0 1496500 -515.50531 -515.50531 -0.00055035974 -0.0015940036 0.0024534775 -0.0025105531 -515.50531 0 1496510 -515.50531 -515.50531 -0.019003872 -0.021374594 -0.020807861 -0.014829161 -515.50531 0 Loop time of 0.577951 on 1 procs for 487 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.498050035 -515.505312274 -515.505312274 Force two-norm initial, final = 1.19472 2.72918e-05 Force max component initial, final = 1.12513 1.68905e-05 Final line search alpha, max atom move = 1 1.68905e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48 | 0.48 | 0.48 | 0.0 | 83.05 Neigh | 0.034092 | 0.034092 | 0.034092 | 0.0 | 5.90 Comm | 0.017181 | 0.017181 | 0.017181 | 0.0 | 2.97 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.08 Other | | 0.04608 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496510 -515.61846 -515.61846 -293.34999 281.1934 85.028475 -1246.2718 -515.61846 0 1496600 -515.62423 -515.62423 -83.386308 -10.126902 -121.47952 -118.5525 -515.62423 0 1496700 -515.6243 -515.6243 1.6382411 -1.0482389 -2.4680972 8.4310594 -515.6243 0 1496800 -515.6243 -515.6243 -0.0053759027 0.042696144 0.067844938 -0.12666879 -515.6243 0 1496900 -515.6243 -515.6243 -0.0058376494 0.01019696 -0.011733548 -0.015976361 -515.6243 0 1497000 -515.6243 -515.6243 -0.0011496595 -0.011479996 0.00060224758 0.0074287701 -515.6243 0 1497100 -515.6243 -515.6243 -3.8005098e-06 -9.6069719e-07 -1.5117649e-05 4.6768168e-06 -515.6243 0 1497200 -515.6243 -515.6243 -7.0716683e-08 1.1745365e-08 -1.1078392e-07 -1.1311149e-07 -515.6243 0 1497300 -515.6243 -515.6243 1.884212e-08 -7.1545739e-09 -3.7619384e-08 1.0130032e-07 -515.6243 0 1497347 -515.6243 -515.6243 3.6646547e-09 3.3845588e-09 7.0498846e-09 5.5952068e-10 -515.6243 0 Loop time of 1.01771 on 1 procs for 837 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.618461742 -515.62429867 -515.62429867 Force two-norm initial, final = 1.06633 6.82931e-12 Force max component initial, final = 0.984974 5.57037e-12 Final line search alpha, max atom move = 1 5.57037e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85542 | 0.85542 | 0.85542 | 0.0 | 84.05 Neigh | 0.046619 | 0.046619 | 0.046619 | 0.0 | 4.58 Comm | 0.030078 | 0.030078 | 0.030078 | 0.0 | 2.96 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.08 Other | | 0.08458 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25120 ave 25120 max 25120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25120 Ave neighs/atom = 216.552 Neighbor list builds = 87 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497347 -515.72509 -515.72509 -245.84143 173.41189 136.47157 -1047.4077 -515.72509 0 1497400 -515.72902 -515.72902 11.759147 5.8680608 16.642483 12.766897 -515.72902 0 1497500 -515.7292 -515.7292 1.3714321 1.3202754 1.5864444 1.2075766 -515.7292 0 1497600 -515.7292 -515.7292 -0.48127015 -1.1359224 0.91930395 -1.227192 -515.7292 0 1497700 -515.7292 -515.7292 -0.068418093 -0.23658048 -0.078641071 0.10996727 -515.7292 0 1497788 -515.7292 -515.7292 -0.0030586505 -0.003064203 0.0060092015 -0.01212095 -515.7292 0 Loop time of 0.570122 on 1 procs for 441 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.725094835 -515.729197955 -515.729197955 Force two-norm initial, final = 0.892244 1.11088e-05 Force max component initial, final = 0.827592 9.57885e-06 Final line search alpha, max atom move = 1 9.57885e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44897 | 0.44897 | 0.44897 | 0.0 | 78.75 Neigh | 0.058165 | 0.058165 | 0.058165 | 0.0 | 10.20 Comm | 0.018208 | 0.018208 | 0.018208 | 0.0 | 3.19 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.07 Other | | 0.04427 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 101 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497788 -515.80637 -515.80637 -171.18013 27.377317 203.85066 -744.76837 -515.80637 0 1497800 -515.80817 -515.80817 -10.036834 82.614587 -21.894036 -90.831052 -515.80817 0 1497900 -515.80851 -515.80851 22.112684 25.504764 24.839122 15.994165 -515.80851 0 1498000 -515.80852 -515.80852 -0.87192558 -0.80783609 -1.0763607 -0.73158 -515.80852 0 1498100 -515.80852 -515.80852 0.41340187 0.94369417 0.33331878 -0.036807335 -515.80852 0 1498200 -515.80852 -515.80852 -0.0045423508 -0.041397797 0.021160089 0.0066106556 -515.80852 0 1498300 -515.80852 -515.80852 -2.0192753e-06 -1.0159147e-05 -1.49718e-05 1.9073121e-05 -515.80852 0 1498323 -515.80852 -515.80852 4.6574202e-07 5.2569886e-06 -2.3326698e-06 -1.5270927e-06 -515.80852 0 Loop time of 0.651877 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.806366279 -515.808522012 -515.808522012 Force two-norm initial, final = 0.645054 1.90533e-08 Force max component initial, final = 0.588348 4.37555e-09 Final line search alpha, max atom move = 1 4.37555e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52081 | 0.52081 | 0.52081 | 0.0 | 79.89 Neigh | 0.059794 | 0.059794 | 0.059794 | 0.0 | 9.17 Comm | 0.020486 | 0.020486 | 0.020486 | 0.0 | 3.14 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.08 Other | | 0.05014 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 117 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498323 -515.85437 -515.85437 -81.350677 -68.397531 250.2067 -425.8612 -515.85437 0 1498400 -515.85501 -515.85501 -9.3624381 -13.471421 2.8274642 -17.443357 -515.85501 0 1498500 -515.85502 -515.85502 0.03865709 -0.87774337 0.28247564 0.71123899 -515.85502 0 1498600 -515.85502 -515.85502 -0.35102653 -0.6419238 -0.50091131 0.089755509 -515.85502 0 1498700 -515.85502 -515.85502 -0.11866272 -0.10756269 -0.17377218 -0.074653276 -515.85502 0 1498800 -515.85502 -515.85502 -0.031128912 -0.09822073 0.00022006184 0.004613931 -515.85502 0 1498900 -515.85502 -515.85502 -0.0020281937 -0.020412514 -0.011313515 0.025641448 -515.85502 0 1499000 -515.85502 -515.85502 -0.002650173 0.0033521326 -0.012428629 0.001125977 -515.85502 0 1499081 -515.85502 -515.85502 -0.00043538514 -0.00044839748 -0.00043816269 -0.00041959524 -515.85502 0 Loop time of 0.859803 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85436561 -515.855016984 -515.855016984 Force two-norm initial, final = 0.410156 7.53301e-07 Force max component initial, final = 0.336376 3.54163e-07 Final line search alpha, max atom move = 1 3.54163e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7467 | 0.7467 | 0.7467 | 0.0 | 86.85 Neigh | 0.015137 | 0.015137 | 0.015137 | 0.0 | 1.76 Comm | 0.024662 | 0.024662 | 0.024662 | 0.0 | 2.87 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.09 Other | | 0.07237 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499081 -515.86647 -515.86647 2.3210564 -168.34873 278.34598 -103.03407 -515.86647 0 1499100 -515.86653 -515.86653 15.728154 24.053266 -4.2793382 27.410533 -515.86653 0 1499200 -515.86654 -515.86654 -1.8846791 -1.4885086 -6.3845137 2.2189851 -515.86654 0 1499300 -515.86654 -515.86654 -1.2749834 -2.0424323 0.025042831 -1.8075607 -515.86654 0 1499400 -515.86654 -515.86654 1.3403714 0.086396185 2.6259771 1.3087408 -515.86654 0 1499500 -515.86654 -515.86654 -0.028054674 -0.09400553 -0.02686664 0.036708148 -515.86654 0 1499600 -515.86654 -515.86654 0.012016972 0.020102128 0.026484046 -0.010535258 -515.86654 0 1499700 -515.86654 -515.86654 0.0033985769 0.010225824 0.001427326 -0.0014574188 -515.86654 0 1499800 -515.86654 -515.86654 3.003183e-07 0.00039034235 0.0003576848 -0.0007471262 -515.86654 0 1499900 -515.86654 -515.86654 -5.4334497e-07 -2.7641758e-07 -7.7708152e-07 -5.7653582e-07 -515.86654 0 1500000 -515.86654 -515.86654 4.2562654e-10 8.6129469e-10 -5.9074916e-09 6.3230765e-09 -515.86654 0 1500094 -515.86654 -515.86654 -2.2372338e-09 -2.0999933e-09 -7.7889722e-10 -3.832811e-09 -515.86654 0 Loop time of 1.20166 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.866468609 -515.866537194 -515.866537194 Force two-norm initial, final = 0.271213 4.57807e-12 Force max component initial, final = 0.219845 3.02739e-12 Final line search alpha, max atom move = 1 3.02739e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0455 | 1.0455 | 1.0455 | 0.0 | 87.00 Neigh | 0.018395 | 0.018395 | 0.018395 | 0.0 | 1.53 Comm | 0.03394 | 0.03394 | 0.03394 | 0.0 | 2.82 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.09 Other | | 0.1026 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500094 -515.84444 -515.84444 77.489216 -365.25697 356.43241 241.2922 -515.84444 0 1500100 -515.84472 -515.84472 83.732508 43.285589 122.94311 84.968823 -515.84472 0 1500200 -515.8448 -515.8448 2.0701672 0.21056904 5.3134095 0.686523 -515.8448 0 1500300 -515.8448 -515.8448 -0.784598 -0.47140986 -1.1855097 -0.69687441 -515.8448 0 1500400 -515.8448 -515.8448 0.0019571908 0.0023605637 -0.021902067 0.025413075 -515.8448 0 1500467 -515.8448 -515.8448 2.9203233e-06 0.00023639494 -0.00053038064 0.00030274666 -515.8448 0 Loop time of 0.440795 on 1 procs for 373 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.844441241 -515.844796073 -515.844796073 Force two-norm initial, final = 0.453385 5.35766e-07 Force max component initial, final = 0.28849 4.18859e-07 Final line search alpha, max atom move = 1 4.18859e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3824 | 0.3824 | 0.3824 | 0.0 | 86.75 Neigh | 0.0077052 | 0.0077052 | 0.0077052 | 0.0 | 1.75 Comm | 0.012509 | 0.012509 | 0.012509 | 0.0 | 2.84 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.09 Other | | 0.0377 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500467 -515.79503 -515.79503 58.753909 -527.45176 231.95032 471.76317 -515.79503 0 1500500 -515.79598 -515.79598 -15.31934 -71.655918 67.35579 -41.65789 -515.79598 0 1500600 -515.796 -515.796 2.4751511 -0.1149843 4.4587557 3.0816818 -515.796 0 1500700 -515.796 -515.796 -0.65183839 -1.8905045 2.2531527 -2.3181634 -515.796 0 1500800 -515.796 -515.796 0.20980593 0.70651169 0.45012161 -0.52721552 -515.796 0 1500900 -515.796 -515.796 -0.051998807 -0.016927776 -0.13617506 -0.0028935904 -515.796 0 1501000 -515.796 -515.796 -0.000248706 -0.00022131992 -0.00038720805 -0.00013759003 -515.796 0 1501100 -515.796 -515.796 -0.00019392536 -0.00030490645 -7.4624278e-05 -0.00020224535 -515.796 0 1501105 -515.796 -515.796 3.2718596e-05 4.076931e-05 1.8325278e-05 3.90612e-05 -515.796 0 Loop time of 0.789145 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.79502742 -515.796003815 -515.796003815 Force two-norm initial, final = 0.60534 5.73132e-08 Force max component initial, final = 0.416618 3.22124e-08 Final line search alpha, max atom move = 1 3.22124e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67504 | 0.67504 | 0.67504 | 0.0 | 85.54 Neigh | 0.023615 | 0.023615 | 0.023615 | 0.0 | 2.99 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 2.90 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.08 Other | | 0.0668 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501105 -515.85597 -515.85597 -108.71692 5.9245187 227.12456 -559.19985 -515.85597 0 1501200 -515.85724 -515.85724 1.9247442 2.5074002 1.3773162 1.8895161 -515.85724 0 1501300 -515.85724 -515.85724 -1.3023837 -2.373379 -1.2869713 -0.24680072 -515.85724 0 1501400 -515.85724 -515.85724 -0.043349862 0.063408083 -0.064754551 -0.12870312 -515.85724 0 1501500 -515.85724 -515.85724 0.0046610071 -0.0035766515 0.0079680393 0.0095916337 -515.85724 0 1501600 -515.85724 -515.85724 0.0012957451 -0.00062798722 0.00099303707 0.0035221856 -515.85724 0 1501700 -515.85724 -515.85724 5.4357829e-05 -4.3648314e-05 4.9719017e-05 0.00015700278 -515.85724 0 1501800 -515.85724 -515.85724 8.8136225e-06 0.00012073282 -6.2345106e-07 -9.3668499e-05 -515.85724 0 1501900 -515.85724 -515.85724 -9.5534948e-09 -1.385182e-09 5.3998306e-09 -3.2675133e-08 -515.85724 0 1501971 -515.85724 -515.85724 -1.1670688e-08 -1.2021131e-08 -1.0243645e-08 -1.2747289e-08 -515.85724 0 Loop time of 1.02321 on 1 procs for 866 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.855969288 -515.857236623 -515.857236623 Force two-norm initial, final = 0.502673 2.05438e-11 Force max component initial, final = 0.44172 1.00704e-11 Final line search alpha, max atom move = 1 1.00704e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87838 | 0.87838 | 0.87838 | 0.0 | 85.85 Neigh | 0.028579 | 0.028579 | 0.028579 | 0.0 | 2.79 Comm | 0.02941 | 0.02941 | 0.02941 | 0.0 | 2.87 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.09 Other | | 0.08577 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501971 -515.79738 -515.79738 71.555586 -559.80224 220.25192 554.21707 -515.79738 0 1502000 -515.79857 -515.79857 16.143933 17.051407 60.500903 -29.120511 -515.79857 0 1502100 -515.79866 -515.79866 -0.3398968 -0.14691068 0.060735345 -0.93351507 -515.79866 0 1502200 -515.79866 -515.79866 0.53678226 1.7305566 0.53319019 -0.65340006 -515.79866 0 1502300 -515.79866 -515.79866 -0.84169331 -0.70210184 -0.82880919 -0.9941689 -515.79866 0 1502400 -515.79866 -515.79866 -0.010503187 -0.0059176635 0.04042848 -0.066020379 -515.79866 0 1502500 -515.79866 -515.79866 9.249316e-05 0.0021559292 -0.0024084641 0.00053001434 -515.79866 0 1502520 -515.79866 -515.79866 -2.3552131e-05 8.0087545e-05 -8.9320857e-05 -6.1423081e-05 -515.79866 0 Loop time of 0.696803 on 1 procs for 549 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.797380628 -515.798660069 -515.798660069 Force two-norm initial, final = 0.666232 1.72225e-07 Force max component initial, final = 0.442153 7.05456e-08 Final line search alpha, max atom move = 1 7.05456e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57768 | 0.57768 | 0.57768 | 0.0 | 82.90 Neigh | 0.040077 | 0.040077 | 0.040077 | 0.0 | 5.75 Comm | 0.020818 | 0.020818 | 0.020818 | 0.0 | 2.99 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.08 Other | | 0.05752 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502520 -515.73036 -515.73036 109.34023 -487.88848 183.4972 632.41198 -515.73036 0 1502600 -515.73195 -515.73195 43.205933 72.038883 -0.44286402 58.021781 -515.73195 0 1502700 -515.73197 -515.73197 -0.61155119 -0.43319923 -1.1626829 -0.23877142 -515.73197 0 1502800 -515.73197 -515.73197 0.00035455591 0.027884827 -0.053065546 0.026244386 -515.73197 0 1502900 -515.73197 -515.73197 0.0053023466 -0.054838985 -0.022589458 0.093335483 -515.73197 0 1502985 -515.73197 -515.73197 -2.6472861e-06 -1.0522183e-06 -5.3269187e-06 -1.5627212e-06 -515.73197 0 Loop time of 0.554006 on 1 procs for 465 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.730358005 -515.731966972 -515.731966972 Force two-norm initial, final = 0.674009 7.51289e-08 Force max component initial, final = 0.499541 1.59966e-08 Final line search alpha, max atom move = 1 1.59966e-08 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47139 | 0.47139 | 0.47139 | 0.0 | 85.09 Neigh | 0.020103 | 0.020103 | 0.020103 | 0.0 | 3.63 Comm | 0.016245 | 0.016245 | 0.016245 | 0.0 | 2.93 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.08 Other | | 0.04574 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502985 -515.66346 -515.66346 145.18143 -435.58507 186.46277 684.66658 -515.66346 0 1503000 -515.66494 -515.66494 -20.336689 3.1342485 -75.28142 11.137104 -515.66494 0 1503100 -515.66514 -515.66514 -3.3935343 -2.2983476 -2.6873584 -5.1948969 -515.66514 0 1503200 -515.66514 -515.66514 -1.1298598 -2.1166654 -0.30379328 -0.96912067 -515.66514 0 1503300 -515.66514 -515.66514 0.26124715 0.20027296 0.63254853 -0.049080036 -515.66514 0 1503400 -515.66514 -515.66514 0.13937335 0.080556325 0.2265344 0.11102932 -515.66514 0 1503500 -515.66514 -515.66514 0.00025083033 3.7435357e-05 0.00039829161 0.00031676404 -515.66514 0 1503600 -515.66514 -515.66514 1.3365271e-06 -2.5339457e-06 4.0762096e-06 2.4673173e-06 -515.66514 0 1503700 -515.66514 -515.66514 -6.620967e-08 -5.2279321e-08 -1.3790944e-08 -1.3255875e-07 -515.66514 0 1503800 -515.66514 -515.66514 9.5916786e-09 6.4290598e-09 1.0152567e-08 1.2193409e-08 -515.66514 0 1503815 -515.66514 -515.66514 1.4137215e-09 -8.3938561e-10 2.1094731e-09 2.9710771e-09 -515.66514 0 Loop time of 0.972438 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.663456027 -515.66514384 -515.66514384 Force two-norm initial, final = 0.684697 3.40284e-12 Force max component initial, final = 0.540868 2.3468e-12 Final line search alpha, max atom move = 1 2.3468e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83867 | 0.83867 | 0.83867 | 0.0 | 86.24 Neigh | 0.022958 | 0.022958 | 0.022958 | 0.0 | 2.36 Comm | 0.027836 | 0.027836 | 0.027836 | 0.0 | 2.86 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.09 Other | | 0.08198 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503815 -515.60109 -515.60109 126.81557 -443.26981 174.36105 649.35547 -515.60109 0 1503900 -515.6025 -515.6025 2.9620707 1.3909193 3.484078 4.0112148 -515.6025 0 1504000 -515.6025 -515.6025 -0.17130247 0.053406211 0.26606808 -0.83338169 -515.6025 0 1504100 -515.6025 -515.6025 -0.36764437 -0.23772962 -0.35209281 -0.51311068 -515.6025 0 1504200 -515.6025 -515.6025 0.28581371 0.14594881 0.34514135 0.36635095 -515.6025 0 1504273 -515.6025 -515.6025 0.041082185 0.044765584 0.043672577 0.034808393 -515.6025 0 Loop time of 0.552865 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.601094116 -515.602501496 -515.602501496 Force two-norm initial, final = 0.658717 5.77374e-05 Force max component initial, final = 0.513034 3.53781e-05 Final line search alpha, max atom move = 1 3.53781e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45957 | 0.45957 | 0.45957 | 0.0 | 83.13 Neigh | 0.031071 | 0.031071 | 0.031071 | 0.0 | 5.62 Comm | 0.017008 | 0.017008 | 0.017008 | 0.0 | 3.08 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.08 Other | | 0.04467 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504273 -515.54709 -515.54709 155.75561 -276.88035 163.29784 580.84933 -515.54709 0 1504300 -515.54802 -515.54802 12.707927 0.48519016 34.692475 2.9461165 -515.54802 0 1504400 -515.54811 -515.54811 0.59348624 -2.542146 4.394028 -0.071423255 -515.54811 0 1504500 -515.54811 -515.54811 -0.20890505 -1.6807431 -1.0249935 2.0790215 -515.54811 0 1504600 -515.54811 -515.54811 0.08095342 -0.81645032 1.5660846 -0.50677406 -515.54811 0 1504700 -515.54811 -515.54811 0.01147815 0.01510273 -0.0052224724 0.024554194 -515.54811 0 1504800 -515.54811 -515.54811 -0.00070553851 0.0046644974 0.00097419789 -0.0077553109 -515.54811 0 1504900 -515.54811 -515.54811 -6.7877809e-06 -3.1158933e-05 -4.7973619e-06 1.5592952e-05 -515.54811 0 1505000 -515.54811 -515.54811 1.003118e-08 1.0626446e-07 -1.2556866e-07 4.9397747e-08 -515.54811 0 1505070 -515.54811 -515.54811 -7.3742783e-08 -4.7833365e-08 -1.1449534e-07 -5.8899641e-08 -515.54811 0 Loop time of 0.941855 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.547091852 -515.548110174 -515.548110174 Force two-norm initial, final = 0.543527 1.09139e-10 Force max component initial, final = 0.45896 9.04757e-11 Final line search alpha, max atom move = 1 9.04757e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81285 | 0.81285 | 0.81285 | 0.0 | 86.30 Neigh | 0.020788 | 0.020788 | 0.020788 | 0.0 | 2.21 Comm | 0.027471 | 0.027471 | 0.027471 | 0.0 | 2.92 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.09 Other | | 0.07977 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 35 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505070 -515.50469 -515.50469 127.91064 -180.15606 99.170755 464.71722 -515.50469 0 1505100 -515.5052 -515.5052 -12.327473 -25.872356 -24.031869 12.921807 -515.5052 0 1505200 -515.50525 -515.50525 0.40811746 3.019528 -1.279291 -0.5158846 -515.50525 0 1505300 -515.50525 -515.50525 -0.017537351 -0.61239317 1.266065 -0.70628389 -515.50525 0 1505400 -515.50525 -515.50525 0.81099502 1.8859931 0.64134732 -0.094355415 -515.50525 0 1505500 -515.50525 -515.50525 0.014803299 0.011502262 0.01785126 0.015056377 -515.50525 0 1505600 -515.50525 -515.50525 2.1844219e-05 2.1744292e-05 0.0003826474 -0.00033885903 -515.50525 0 1505700 -515.50525 -515.50525 1.0051044e-05 1.2536816e-05 9.3427871e-06 8.2735289e-06 -515.50525 0 1505799 -515.50525 -515.50525 1.7144147e-08 2.4722932e-08 8.583649e-09 1.8125859e-08 -515.50525 0 Loop time of 0.872417 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.504686548 -515.50524606 -515.50524606 Force two-norm initial, final = 0.414157 2.84841e-11 Force max component initial, final = 0.367242 1.95407e-11 Final line search alpha, max atom move = 1 1.95407e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74379 | 0.74379 | 0.74379 | 0.0 | 85.26 Neigh | 0.029645 | 0.029645 | 0.029645 | 0.0 | 3.40 Comm | 0.025214 | 0.025214 | 0.025214 | 0.0 | 2.89 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.09 Other | | 0.07287 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505799 -515.4766 -515.4766 112.71412 -60.667215 47.979038 350.83055 -515.4766 0 1505800 -515.47662 -515.47662 -86.07502 -123.50911 -90.425912 -44.290039 -515.47662 0 1505900 -515.47683 -515.47683 -21.346591 -6.6381545 -35.664509 -21.737109 -515.47683 0 1506000 -515.47683 -515.47683 -1.5954321 -2.2458272 -2.2682399 -0.2722293 -515.47683 0 1506100 -515.47683 -515.47683 0.28148086 -0.55620483 0.69279247 0.70785493 -515.47683 0 1506200 -515.47683 -515.47683 0.0060878161 -0.031314889 0.020594525 0.028983813 -515.47683 0 1506300 -515.47683 -515.47683 -0.0014463261 0.0065276626 -0.0054303003 -0.0054363405 -515.47683 0 1506374 -515.47683 -515.47683 1.047286e-05 1.390913e-06 4.5683205e-05 -1.5655537e-05 -515.47683 0 Loop time of 0.712577 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.47660438 -515.476828532 -515.476828532 Force two-norm initial, final = 0.289563 7.95798e-08 Force max component initial, final = 0.277271 3.61077e-08 Final line search alpha, max atom move = 1 3.61077e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60846 | 0.60846 | 0.60846 | 0.0 | 85.39 Neigh | 0.022139 | 0.022139 | 0.022139 | 0.0 | 3.11 Comm | 0.02063 | 0.02063 | 0.02063 | 0.0 | 2.90 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.09 Other | | 0.0606 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506374 -515.46379 -515.46379 120.90591 101.6123 33.944608 227.16082 -515.46379 0 1506400 -515.46384 -515.46384 -3.1909687 -2.4183962 -1.9059341 -5.2485759 -515.46384 0 1506500 -515.46385 -515.46385 -1.9531769 -1.9921675 -3.1475229 -0.71984024 -515.46385 0 1506600 -515.46385 -515.46385 -0.0047689845 -0.0020823676 -0.027837581 0.015612995 -515.46385 0 1506700 -515.46385 -515.46385 -0.002227492 0.0092619277 -0.0033233932 -0.01262101 -515.46385 0 1506800 -515.46385 -515.46385 -7.1503559e-09 -7.6449273e-08 6.1785638e-08 -6.7874323e-09 -515.46385 0 1506900 -515.46385 -515.46385 -5.1527292e-09 -3.3052682e-09 -6.2893349e-09 -5.8635844e-09 -515.46385 0 1506942 -515.46385 -515.46385 1.3683669e-09 -3.6071309e-09 7.5118144e-09 2.0041724e-10 -515.46385 0 Loop time of 0.652904 on 1 procs for 568 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.463793024 -515.463849378 -515.463849378 Force two-norm initial, final = 0.19942 8.15427e-12 Force max component initial, final = 0.179546 5.93783e-12 Final line search alpha, max atom move = 1 5.93783e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56846 | 0.56846 | 0.56846 | 0.0 | 87.07 Neigh | 0.010298 | 0.010298 | 0.010298 | 0.0 | 1.58 Comm | 0.018598 | 0.018598 | 0.018598 | 0.0 | 2.85 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.09 Other | | 0.05485 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506942 -515.46594 -515.46594 148.74071 292.59071 36.420881 117.21053 -515.46594 0 1507000 -515.466 -515.466 1.3022596 1.4816586 1.5330258 0.8920943 -515.466 0 1507100 -515.466 -515.466 0.76903887 0.94451502 0.5658338 0.79676778 -515.466 0 1507200 -515.466 -515.466 0.047452611 -0.74986637 0.19826285 0.69396135 -515.466 0 1507300 -515.466 -515.466 0.0023846338 -0.063302501 0.061501132 0.0089552702 -515.466 0 1507314 -515.466 -515.466 -0.001332602 -0.023828875 -0.027622224 0.047453294 -515.466 0 Loop time of 0.442167 on 1 procs for 372 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.465939013 -515.465996913 -515.465996913 Force two-norm initial, final = 0.253487 4.74183e-05 Force max component initial, final = 0.231279 3.75119e-05 Final line search alpha, max atom move = 1 3.75119e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38682 | 0.38682 | 0.38682 | 0.0 | 87.48 Neigh | 0.0047941 | 0.0047941 | 0.0047941 | 0.0 | 1.08 Comm | 0.012336 | 0.012336 | 0.012336 | 0.0 | 2.79 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.08 Other | | 0.03777 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25135 ave 25135 max 25135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25135 Ave neighs/atom = 216.681 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507314 -515.48271 -515.48271 -24.904798 247.84743 -78.396484 -244.16534 -515.48271 0 1507400 -515.48314 -515.48314 2.0517167 5.9877522 8.6422204 -8.4748224 -515.48314 0 1507500 -515.48315 -515.48315 5.3730106 1.8523876 8.6577625 5.6088818 -515.48315 0 1507600 -515.48315 -515.48315 -1.1814679 -1.115194 -4.4587993 2.0295896 -515.48315 0 1507700 -515.48315 -515.48315 -0.2904232 -1.2555975 0.84221004 -0.45788215 -515.48315 0 1507800 -515.48315 -515.48315 0.45861953 0.14934121 0.52944173 0.69707566 -515.48315 0 1507900 -515.48315 -515.48315 0.30427934 0.29371174 0.44616439 0.17296188 -515.48315 0 1508000 -515.48315 -515.48315 0.02457704 0.050055636 0.028111247 -0.0044357627 -515.48315 0 1508100 -515.48315 -515.48315 -5.0651404e-06 1.761322e-05 -3.2868103e-05 5.9462084e-08 -515.48315 0 1508200 -515.48315 -515.48315 -2.9084863e-10 3.4111115e-08 1.527108e-08 -5.0254741e-08 -515.48315 0 1508300 -515.48315 -515.48315 -8.1301336e-10 3.2834586e-11 6.5741153e-10 -3.1292862e-09 -515.48315 0 1508383 -515.48315 -515.48315 2.4748058e-09 6.9321576e-09 2.0468048e-09 -1.554545e-09 -515.48315 0 Loop time of 1.26487 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.482708111 -515.48315431 -515.48315431 Force two-norm initial, final = 0.296313 6.18814e-12 Force max component initial, final = 0.195927 5.47922e-12 Final line search alpha, max atom move = 1 5.47922e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0882 | 1.0882 | 1.0882 | 0.0 | 86.03 Neigh | 0.033791 | 0.033791 | 0.033791 | 0.0 | 2.67 Comm | 0.036212 | 0.036212 | 0.036212 | 0.0 | 2.86 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.09 Other | | 0.1054 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508383 -515.5141 -515.5141 -141.2277 227.76978 -175.34247 -476.11041 -515.5141 0 1508400 -515.51497 -515.51497 4.6039748 -18.516605 2.6418324 29.686697 -515.51497 0 1508500 -515.51513 -515.51513 -6.5989687 -3.566285 1.3788749 -17.609496 -515.51513 0 1508600 -515.51514 -515.51514 -0.81590113 -2.78598 0.18756106 0.15071554 -515.51514 0 1508700 -515.51514 -515.51514 -1.9075567 -2.5188809 -1.1436346 -2.0601546 -515.51514 0 1508800 -515.51514 -515.51514 -0.0044379039 0.14470781 0.040284403 -0.19830592 -515.51514 0 1508900 -515.51514 -515.51514 0.001514922 0.00148887 0.0018955915 0.0011603045 -515.51514 0 1509000 -515.51514 -515.51514 1.365751e-05 3.4147483e-05 1.8371693e-05 -1.1546647e-05 -515.51514 0 1509003 -515.51514 -515.51514 2.1146971e-05 1.5991581e-05 7.9396504e-05 -3.1947173e-05 -515.51514 0 Loop time of 0.744945 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.514098116 -515.515135608 -515.515135608 Force two-norm initial, final = 0.459198 6.94951e-08 Force max component initial, final = 0.376354 6.27535e-08 Final line search alpha, max atom move = 1 6.27535e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62671 | 0.62671 | 0.62671 | 0.0 | 84.13 Neigh | 0.035508 | 0.035508 | 0.035508 | 0.0 | 4.77 Comm | 0.021816 | 0.021816 | 0.021816 | 0.0 | 2.93 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.09 Other | | 0.0601 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509003 -515.55894 -515.55894 -143.55635 382.59525 -199.13559 -614.12872 -515.55894 0 1509100 -515.56043 -515.56043 -31.889294 -35.750123 -38.241093 -21.676664 -515.56043 0 1509200 -515.56043 -515.56043 -1.0942259 -2.1532631 0.87961285 -2.0090275 -515.56043 0 1509300 -515.56043 -515.56043 -2.4654246 -1.6548992 -3.9747768 -1.7665977 -515.56043 0 1509400 -515.56043 -515.56043 -0.071986405 -0.29822242 -0.37020439 0.4524676 -515.56043 0 1509500 -515.56043 -515.56043 0.0031584103 0.1284489 -0.071801002 -0.047172664 -515.56043 0 1509600 -515.56043 -515.56043 0.080149745 0.16993947 -0.028917397 0.099427158 -515.56043 0 1509628 -515.56043 -515.56043 -0.076252635 -0.065445701 -0.076747436 -0.086564767 -515.56043 0 Loop time of 0.757962 on 1 procs for 625 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.558935168 -515.560433494 -515.560433494 Force two-norm initial, final = 0.614513 0.000112101 Force max component initial, final = 0.485374 6.8423e-05 Final line search alpha, max atom move = 1 6.8423e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6421 | 0.6421 | 0.6421 | 0.0 | 84.71 Neigh | 0.030381 | 0.030381 | 0.030381 | 0.0 | 4.01 Comm | 0.022136 | 0.022136 | 0.022136 | 0.0 | 2.92 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.09 Other | | 0.06256 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509628 -515.61202 -515.61202 -171.51677 356.60893 -228.53541 -642.62384 -515.61202 0 1509700 -515.61375 -515.61375 -3.1539936 34.81383 -19.78752 -24.488291 -515.61375 0 1509800 -515.61379 -515.61379 6.5666383 4.1372657 3.1650301 12.397619 -515.61379 0 1509900 -515.61379 -515.61379 -0.44303939 1.1573845 -1.6654306 -0.82107213 -515.61379 0 1510000 -515.61379 -515.61379 -0.13946102 -0.9763995 0.91741148 -0.35939504 -515.61379 0 1510051 -515.61379 -515.61379 -0.06623424 -0.10782512 -0.072841045 -0.018036554 -515.61379 0 Loop time of 0.573029 on 1 procs for 423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.612019054 -515.613791582 -515.613791582 Force two-norm initial, final = 0.634181 0.000118596 Force max component initial, final = 0.50781 8.51751e-05 Final line search alpha, max atom move = 1 8.51751e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44581 | 0.44581 | 0.44581 | 0.0 | 77.80 Neigh | 0.064946 | 0.064946 | 0.064946 | 0.0 | 11.33 Comm | 0.018186 | 0.018186 | 0.018186 | 0.0 | 3.17 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.08 Other | | 0.04356 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 106 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510051 -515.66802 -515.66802 -143.51126 405.87071 -240.79897 -595.60552 -515.66802 0 1510100 -515.66964 -515.66964 -12.577795 -2.4277638 -15.132937 -20.172685 -515.66964 0 1510200 -515.66971 -515.66971 4.0178085 -0.54451778 -5.0042271 17.60217 -515.66971 0 1510300 -515.66971 -515.66971 0.73119251 -1.8740383 5.1169589 -1.0493431 -515.66971 0 1510400 -515.66971 -515.66971 -0.015265449 -0.27109978 0.059555606 0.16574782 -515.66971 0 1510500 -515.66971 -515.66971 0.017374731 0.0013326959 0.027174258 0.02361724 -515.66971 0 1510600 -515.66971 -515.66971 0.016012983 0.023776363 0.0085771559 0.01568543 -515.66971 0 1510700 -515.66971 -515.66971 0.0036113964 -0.00032949825 0.006834925 0.0043287626 -515.66971 0 1510800 -515.66971 -515.66971 0.00061578088 0.00094644488 0.0012091345 -0.00030823672 -515.66971 0 1510836 -515.66971 -515.66971 3.6446332e-06 1.5664647e-05 -1.4977924e-05 1.0247176e-05 -515.66971 0 Loop time of 0.961428 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.668015336 -515.669711624 -515.669711624 Force two-norm initial, final = 0.62623 3.09606e-08 Force max component initial, final = 0.470571 1.23715e-08 Final line search alpha, max atom move = 1 1.23715e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79999 | 0.79999 | 0.79999 | 0.0 | 83.21 Neigh | 0.055458 | 0.055458 | 0.055458 | 0.0 | 5.77 Comm | 0.028483 | 0.028483 | 0.028483 | 0.0 | 2.96 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.08 Other | | 0.07654 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510836 -515.71933 -515.71933 -84.24576 497.94918 -244.42059 -506.26586 -515.71933 0 1510900 -515.7206 -515.7206 -3.26093 -14.580027 -21.62089 26.418127 -515.7206 0 1511000 -515.72065 -515.72065 0.94313126 0.470355 2.9496144 -0.59057564 -515.72065 0 1511100 -515.72065 -515.72065 -0.22886694 1.1182104 -1.4158346 -0.38897664 -515.72065 0 1511200 -515.72065 -515.72065 0.013290067 0.22714018 -0.17683619 -0.010433791 -515.72065 0 1511300 -515.72065 -515.72065 -0.0037886229 -0.0012685433 -0.0094887813 -0.00060854417 -515.72065 0 1511400 -515.72065 -515.72065 0.0012314794 0.001475712 0.00063220611 0.00158652 -515.72065 0 1511442 -515.72065 -515.72065 -0.00065110795 -0.001758132 -0.0011202832 0.00092509143 -515.72065 0 Loop time of 0.731571 on 1 procs for 606 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.719325336 -515.720648186 -515.720648186 Force two-norm initial, final = 0.612709 2.01741e-06 Force max component initial, final = 0.399916 1.38828e-06 Final line search alpha, max atom move = 1 1.38828e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61031 | 0.61031 | 0.61031 | 0.0 | 83.42 Neigh | 0.040225 | 0.040225 | 0.040225 | 0.0 | 5.50 Comm | 0.02162 | 0.02162 | 0.02162 | 0.0 | 2.96 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.08 Other | | 0.05869 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511442 -515.75743 -515.75743 -104.37579 422.12592 -305.92704 -429.32625 -515.75743 0 1511500 -515.75824 -515.75824 15.622357 38.76235 12.741025 -4.6363036 -515.75824 0 1511600 -515.75827 -515.75827 -0.98183415 -1.7030696 4.9144113 -6.1568442 -515.75827 0 1511700 -515.75828 -515.75828 -0.06260636 -2.0112798 2.5265468 -0.70308604 -515.75828 0 1511800 -515.75828 -515.75828 0.56365332 0.60133325 0.4916543 0.59797242 -515.75828 0 1511900 -515.75828 -515.75828 -0.089645421 -0.351054 -0.22399965 0.30611739 -515.75828 0 1512000 -515.75828 -515.75828 -0.33060656 -0.24495599 -0.1838462 -0.56301749 -515.75828 0 1512100 -515.75828 -515.75828 0.12364102 0.32783352 0.23758243 -0.1944929 -515.75828 0 1512200 -515.75828 -515.75828 -0.037877113 -0.035607438 -0.053838054 -0.024185846 -515.75828 0 1512276 -515.75828 -515.75828 -0.0043151256 -0.10360155 -0.0063414948 0.096997665 -515.75828 0 Loop time of 0.984922 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.757433936 -515.758277355 -515.758277355 Force two-norm initial, final = 0.545257 0.00011685 Force max component initial, final = 0.339095 8.1798e-05 Final line search alpha, max atom move = 1 8.1798e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84687 | 0.84687 | 0.84687 | 0.0 | 85.98 Neigh | 0.028085 | 0.028085 | 0.028085 | 0.0 | 2.85 Comm | 0.028058 | 0.028058 | 0.028058 | 0.0 | 2.85 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.08 Other | | 0.08089 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512276 -515.77268 -515.77268 -53.645286 316.82376 -324.01198 -153.74764 -515.77268 0 1512300 -515.77282 -515.77282 -7.4164691 44.269073 -14.201349 -52.317131 -515.77282 0 1512400 -515.77284 -515.77284 2.7003856 3.2480243 4.0255593 0.82757322 -515.77284 0 1512500 -515.77284 -515.77284 -1.064562 -3.476507 -1.6236812 1.9065021 -515.77284 0 1512600 -515.77284 -515.77284 -0.69511542 -1.1649857 1.3451594 -2.2655199 -515.77284 0 1512700 -515.77284 -515.77284 0.00082821452 -0.53864683 0.47100811 0.070123367 -515.77284 0 1512776 -515.77284 -515.77284 0.0038315236 0.0016308178 0.004110428 0.0057533248 -515.77284 0 Loop time of 0.596818 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.772679449 -515.772838416 -515.772838416 Force two-norm initial, final = 0.380546 6.54126e-06 Force max component initial, final = 0.255882 4.54369e-06 Final line search alpha, max atom move = 1 4.54369e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51194 | 0.51194 | 0.51194 | 0.0 | 85.78 Neigh | 0.017764 | 0.017764 | 0.017764 | 0.0 | 2.98 Comm | 0.017003 | 0.017003 | 0.017003 | 0.0 | 2.85 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.08 Other | | 0.04952 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512776 -515.75684 -515.75684 7.4445552 146.23838 -367.36215 243.45744 -515.75684 0 1512800 -515.75709 -515.75709 4.0183091 -2.778766 6.299828 8.5338652 -515.75709 0 1512900 -515.75712 -515.75712 -15.460604 5.828959 -20.422756 -31.788015 -515.75712 0 1513000 -515.75713 -515.75713 -1.5880477 -0.11223491 -3.4632985 -1.1886097 -515.75713 0 1513100 -515.75713 -515.75713 -0.26498733 -0.46904514 -0.47797274 0.1520559 -515.75713 0 1513200 -515.75713 -515.75713 0.24568399 0.74010619 0.2503659 -0.25342013 -515.75713 0 1513300 -515.75713 -515.75713 0.023653664 -0.14457639 0.033942068 0.18159532 -515.75713 0 1513400 -515.75713 -515.75713 -0.20110308 -0.14247818 -0.24950397 -0.21132708 -515.75713 0 1513500 -515.75713 -515.75713 -0.0025566112 -0.010845335 -0.018175301 0.021350802 -515.75713 0 1513600 -515.75713 -515.75713 1.1003278e-05 1.4776318e-05 -5.5431176e-06 2.3776633e-05 -515.75713 0 1513700 -515.75713 -515.75713 3.7211609e-05 3.1804815e-05 3.930971e-05 4.0520302e-05 -515.75713 0 1513800 -515.75713 -515.75713 -4.8567936e-07 -5.0200926e-07 -1.9549414e-07 -7.5953466e-07 -515.75713 0 1513888 -515.75713 -515.75713 -2.535572e-09 -8.0062974e-09 9.9637833e-09 -9.5642017e-09 -515.75713 0 Loop time of 1.29543 on 1 procs for 1112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.756839178 -515.75712806 -515.75712806 Force two-norm initial, final = 0.372114 1.34977e-11 Force max component initial, final = 0.290103 7.86989e-12 Final line search alpha, max atom move = 1 7.86989e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1289 | 1.1289 | 1.1289 | 0.0 | 87.15 Neigh | 0.02252 | 0.02252 | 0.02252 | 0.0 | 1.74 Comm | 0.036081 | 0.036081 | 0.036081 | 0.0 | 2.79 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.08 Other | | 0.1066 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25157 ave 25157 max 25157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25157 Ave neighs/atom = 216.871 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513888 -515.70761 -515.70761 150.19277 94.916163 -296.13045 651.7926 -515.70761 0 1513900 -515.70877 -515.70877 -31.881148 -88.964865 -89.80988 83.131301 -515.70877 0 1514000 -515.70914 -515.70914 2.1285576 -5.6591492 4.8640114 7.1808106 -515.70914 0 1514100 -515.70914 -515.70914 -0.11885966 -0.31273978 -0.45967036 0.41583116 -515.70914 0 1514200 -515.70914 -515.70914 -0.052832476 0.44855578 -0.098100959 -0.50895225 -515.70914 0 1514300 -515.70914 -515.70914 -0.0055667643 -0.0011391581 -0.010306968 -0.0052541671 -515.70914 0 1514400 -515.70914 -515.70914 -2.8455692e-05 -1.6735492e-05 -3.9481063e-05 -2.915052e-05 -515.70914 0 1514500 -515.70914 -515.70914 -1.7935401e-07 -9.1598589e-08 -2.6689799e-07 -1.7956546e-07 -515.70914 0 1514600 -515.70914 -515.70914 -2.7655197e-08 5.2983493e-09 -4.7404628e-08 -4.0859313e-08 -515.70914 0 1514650 -515.70914 -515.70914 1.0850598e-10 -2.8453143e-09 1.2245338e-08 -9.0745061e-09 -515.70914 0 Loop time of 0.94734 on 1 procs for 762 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.707611998 -515.709140944 -515.709140944 Force two-norm initial, final = 0.593946 1.23268e-11 Force max component initial, final = 0.514734 9.6732e-12 Final line search alpha, max atom move = 1 9.6732e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80153 | 0.80153 | 0.80153 | 0.0 | 84.61 Neigh | 0.039866 | 0.039866 | 0.039866 | 0.0 | 4.21 Comm | 0.027677 | 0.027677 | 0.027677 | 0.0 | 2.92 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.08 Other | | 0.07735 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514650 -515.62941 -515.62941 242.24318 30.605218 -226.40422 922.52853 -515.62941 0 1514700 -515.6329 -515.6329 -5.2383008 1.1582724 -1.2508706 -15.622304 -515.6329 0 1514800 -515.63297 -515.63297 -0.50171419 -0.41173293 -3.2553069 2.1618973 -515.63297 0 1514900 -515.63297 -515.63297 0.095098616 -0.29659619 0.6785506 -0.096658557 -515.63297 0 1514976 -515.63297 -515.63297 0.0076299983 0.0068816378 0.020089718 -0.0040813612 -515.63297 0 Loop time of 0.431291 on 1 procs for 326 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629405916 -515.632970686 -515.632970686 Force two-norm initial, final = 0.796063 2.61442e-05 Force max component initial, final = 0.728661 1.58731e-05 Final line search alpha, max atom move = 1 1.58731e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34364 | 0.34364 | 0.34364 | 0.0 | 79.68 Neigh | 0.040899 | 0.040899 | 0.040899 | 0.0 | 9.48 Comm | 0.013313 | 0.013313 | 0.013313 | 0.0 | 3.09 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.08 Other | | 0.03305 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514976 -515.53205 -515.53205 319.39287 -86.577186 -158.75732 1203.5131 -515.53205 0 1515000 -515.53741 -515.53741 -27.486569 -29.081821 -33.997212 -19.380674 -515.53741 0 1515100 -515.53787 -515.53787 4.0700852 2.3193202 6.0572718 3.8336637 -515.53787 0 1515200 -515.53788 -515.53788 -8.8589095 -15.247666 -5.6239166 -5.7051464 -515.53788 0 1515300 -515.53788 -515.53788 -0.21768399 -0.0093339696 -0.11693109 -0.52678692 -515.53788 0 1515400 -515.53788 -515.53788 -0.066559584 0.02221813 -0.0052443291 -0.21665255 -515.53788 0 1515500 -515.53788 -515.53788 -0.2061315 -0.12541799 -0.060794613 -0.4321819 -515.53788 0 1515600 -515.53788 -515.53788 -0.19759 -0.0069028964 0.020208071 -0.60607517 -515.53788 0 1515700 -515.53788 -515.53788 -0.059440748 -0.095477341 -0.20784363 0.12499872 -515.53788 0 1515800 -515.53788 -515.53788 0.0076468243 0.011962041 0.003436583 0.0075418491 -515.53788 0 1515900 -515.53788 -515.53788 0.00037275791 0.00025702189 0.00068586967 0.00017538217 -515.53788 0 1515902 -515.53788 -515.53788 -0.00026301422 0.0024015004 -0.0034658589 0.00027531579 -515.53788 0 Loop time of 1.08497 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.532051881 -515.53788066 -515.53788066 Force two-norm initial, final = 1.02121 3.3885e-06 Force max component initial, final = 0.950844 2.73922e-06 Final line search alpha, max atom move = 1 2.73922e-06 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92484 | 0.92484 | 0.92484 | 0.0 | 85.24 Neigh | 0.04053 | 0.04053 | 0.04053 | 0.0 | 3.74 Comm | 0.03123 | 0.03123 | 0.03123 | 0.0 | 2.88 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.08 Other | | 0.08727 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515902 -515.42665 -515.42665 375.32678 -163.24512 -106.80224 1396.0277 -515.42665 0 1516000 -515.43414 -515.43414 4.5366434 0.027208196 11.137221 2.445501 -515.43414 0 1516100 -515.43417 -515.43417 3.1747663 0.015309835 2.9669147 6.5420743 -515.43417 0 1516200 -515.43418 -515.43418 -2.2483829 -0.80796671 -5.8169473 -0.12023459 -515.43418 0 1516300 -515.43418 -515.43418 -0.7552849 -0.1177292 -1.1071431 -1.0409824 -515.43418 0 1516400 -515.43418 -515.43418 -0.11802237 -0.029380152 -0.079167737 -0.24551922 -515.43418 0 1516500 -515.43418 -515.43418 -0.058376857 -0.075596027 -0.11340082 0.013866279 -515.43418 0 1516600 -515.43418 -515.43418 -0.012100148 0.029474247 -0.055608507 -0.010166184 -515.43418 0 1516700 -515.43418 -515.43418 -0.0022246485 0.0028954853 0.0057005179 -0.015269949 -515.43418 0 1516800 -515.43418 -515.43418 -0.00036122331 -0.00050625736 -7.2174438e-05 -0.00050523815 -515.43418 0 1516900 -515.43418 -515.43418 -2.3056612e-07 3.507259e-07 5.4554137e-06 -6.497838e-06 -515.43418 0 1517000 -515.43418 -515.43418 1.5337459e-08 -2.3801516e-07 6.7783319e-07 -3.9380565e-07 -515.43418 0 1517100 -515.43418 -515.43418 3.5703776e-09 7.4224258e-09 1.383103e-08 -1.0542323e-08 -515.43418 0 1517170 -515.43418 -515.43418 2.7287284e-09 3.953171e-09 4.1611504e-09 7.1863733e-11 -515.43418 0 Loop time of 1.48702 on 1 procs for 1268 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.426646959 -515.434178257 -515.434178257 Force two-norm initial, final = 1.18171 5.07485e-12 Force max component initial, final = 1.10331 3.28983e-12 Final line search alpha, max atom move = 1 3.28983e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2573 | 1.2573 | 1.2573 | 0.0 | 84.55 Neigh | 0.066779 | 0.066779 | 0.066779 | 0.0 | 4.49 Comm | 0.043349 | 0.043349 | 0.043349 | 0.0 | 2.92 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.02 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.08 Other | | 0.1181 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25144 ave 25144 max 25144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25144 Ave neighs/atom = 216.759 Neighbor list builds = 117 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517170 -515.32004 -515.32004 362.98419 -238.09686 -131.5844 1458.6338 -515.32004 0 1517200 -515.32732 -515.32732 -98.027734 -213.71623 -181.25608 100.88911 -515.32732 0 1517300 -515.32767 -515.32767 -7.2560289 -9.5105698 -2.7247324 -9.5327845 -515.32767 0 1517400 -515.32767 -515.32767 -1.8586091 -1.5014204 -0.99785096 -3.0765559 -515.32767 0 1517500 -515.32767 -515.32767 -0.50253638 -0.43400997 -0.62626887 -0.4473303 -515.32767 0 1517600 -515.32767 -515.32767 -0.017210475 -0.035883157 -0.005263413 -0.010484855 -515.32767 0 1517700 -515.32767 -515.32767 -0.0002985598 -0.0026106739 -0.0036856011 0.0054005956 -515.32767 0 1517800 -515.32767 -515.32767 -9.7698179e-06 4.666394e-06 -2.2224633e-05 -1.1751215e-05 -515.32767 0 1517900 -515.32767 -515.32767 -3.5373524e-08 4.0302312e-07 5.3544319e-07 -1.0445869e-06 -515.32767 0 1517973 -515.32767 -515.32767 -5.08159e-10 -8.0203879e-10 -3.9199808e-09 3.1975426e-09 -515.32767 0 Loop time of 0.979879 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.320043933 -515.327670465 -515.327670465 Force two-norm initial, final = 1.24383 7.46536e-12 Force max component initial, final = 1.15321 3.10012e-12 Final line search alpha, max atom move = 1 3.10012e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83251 | 0.83251 | 0.83251 | 0.0 | 84.96 Neigh | 0.037369 | 0.037369 | 0.037369 | 0.0 | 3.81 Comm | 0.02844 | 0.02844 | 0.02844 | 0.0 | 2.90 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.08 Other | | 0.08058 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25103 ave 25103 max 25103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25103 Ave neighs/atom = 216.405 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517973 -515.21663 -515.21663 446.21423 -150.14286 -47.046856 1535.8324 -515.21663 0 1518000 -515.22414 -515.22414 -94.992843 -90.168666 -202.13808 7.3282122 -515.22414 0 1518100 -515.22458 -515.22458 -1.2343778 -1.0944756 -2.0604494 -0.54820851 -515.22458 0 1518200 -515.22459 -515.22459 -3.3323106 -2.9988217 -4.4922181 -2.505892 -515.22459 0 1518300 -515.22459 -515.22459 -0.15128809 -1.0832338 -1.044146 1.6735154 -515.22459 0 1518400 -515.22459 -515.22459 0.028648771 0.19989965 0.18826376 -0.3022171 -515.22459 0 1518500 -515.22459 -515.22459 -0.16659108 0.090953846 0.080858361 -0.67158545 -515.22459 0 1518600 -515.22459 -515.22459 0.081313865 0.16532304 0.15771759 -0.079099039 -515.22459 0 1518700 -515.22459 -515.22459 -0.090616431 -0.17969723 0.47261192 -0.56476398 -515.22459 0 1518800 -515.22459 -515.22459 -2.3190406e-05 -0.0077400738 -0.0084231278 0.01609363 -515.22459 0 1518900 -515.22459 -515.22459 0.00016566383 0.00014787956 0.00012241584 0.00022669608 -515.22459 0 1519000 -515.22459 -515.22459 4.5606601e-07 5.096921e-07 5.20518e-07 3.3798795e-07 -515.22459 0 1519100 -515.22459 -515.22459 -1.3001155e-08 -4.0197738e-08 6.2495499e-09 -5.0552776e-09 -515.22459 0 1519132 -515.22459 -515.22459 -1.983531e-09 -1.2438548e-09 -1.7335664e-09 -2.9731718e-09 -515.22459 0 Loop time of 1.40582 on 1 procs for 1159 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.21663261 -515.224587307 -515.224587307 Force two-norm initial, final = 1.2911 3.81615e-12 Force max component initial, final = 1.21462 2.35112e-12 Final line search alpha, max atom move = 1 2.35112e-12 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2074 | 1.2074 | 1.2074 | 0.0 | 85.89 Neigh | 0.039694 | 0.039694 | 0.039694 | 0.0 | 2.82 Comm | 0.04013 | 0.04013 | 0.04013 | 0.0 | 2.85 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.09 Other | | 0.1171 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519132 -515.12438 -515.12438 460.50414 -142.04084 10.791462 1512.7618 -515.12438 0 1519200 -515.1317 -515.1317 -14.911314 -25.262565 -0.20940983 -19.261968 -515.1317 0 1519300 -515.13184 -515.13184 -4.4384937 -11.046402 -5.9804242 3.7113452 -515.13184 0 1519400 -515.13184 -515.13184 -1.2885249 -2.762524 -0.80419828 -0.29885232 -515.13184 0 1519500 -515.13184 -515.13184 -0.80390007 -0.50342941 -2.0147449 0.10647409 -515.13184 0 1519600 -515.13184 -515.13184 -0.15034141 -0.1755965 -0.10360922 -0.17181852 -515.13184 0 1519700 -515.13184 -515.13184 0.00067740352 0.00075833853 0.00052450236 0.00074936969 -515.13184 0 1519800 -515.13184 -515.13184 2.5299749e-05 -0.00013939221 8.8269882e-05 0.00012702157 -515.13184 0 1519812 -515.13184 -515.13184 4.6205812e-06 8.451967e-06 4.5944744e-06 8.1530225e-07 -515.13184 0 Loop time of 0.846034 on 1 procs for 680 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.124375583 -515.131837793 -515.131837793 Force two-norm initial, final = 1.26665 3.26238e-08 Force max component initial, final = 1.19684 6.92668e-09 Final line search alpha, max atom move = 1 6.92668e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7191 | 0.7191 | 0.7191 | 0.0 | 85.00 Neigh | 0.031604 | 0.031604 | 0.031604 | 0.0 | 3.74 Comm | 0.02468 | 0.02468 | 0.02468 | 0.0 | 2.92 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.08 Other | | 0.0698 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519812 -515.04579 -515.04579 393.73816 -215.06012 11.908301 1384.3663 -515.04579 0 1519900 -515.05181 -515.05181 14.76511 -8.6954145 -5.487034 58.477778 -515.05181 0 1520000 -515.05186 -515.05186 1.6391824 -6.3983397 11.08683 0.22905669 -515.05186 0 1520100 -515.05187 -515.05187 -0.12359903 -0.73272438 -0.65945556 1.0213828 -515.05187 0 1520200 -515.05187 -515.05187 -0.038731629 -0.096572918 -0.057411544 0.037789576 -515.05187 0 1520300 -515.05187 -515.05187 -0.022921166 -0.05598838 0.022886046 -0.035661163 -515.05187 0 1520400 -515.05187 -515.05187 -0.0019852699 -0.0017116302 -0.001483257 -0.0027609224 -515.05187 0 1520500 -515.05187 -515.05187 -0.0042890267 -0.0073596794 -0.0013741551 -0.0041332456 -515.05187 0 1520600 -515.05187 -515.05187 -1.4096922e-05 2.7859029e-05 1.3341957e-05 -8.3491753e-05 -515.05187 0 1520681 -515.05187 -515.05187 4.6309884e-06 1.7258106e-05 8.6326849e-06 -1.1997826e-05 -515.05187 0 Loop time of 1.04515 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.045791018 -515.051866529 -515.051866529 Force two-norm initial, final = 1.16481 1.86993e-08 Force max component initial, final = 1.09571 1.36662e-08 Final line search alpha, max atom move = 1 1.36662e-08 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86596 | 0.86596 | 0.86596 | 0.0 | 82.86 Neigh | 0.063357 | 0.063357 | 0.063357 | 0.0 | 6.06 Comm | 0.031493 | 0.031493 | 0.031493 | 0.0 | 3.01 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.08 Other | | 0.08331 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520681 -514.97976 -514.97976 267.36951 -323.51608 -63.106728 1188.7313 -514.97976 0 1520700 -514.98351 -514.98351 -235.56523 -38.224132 -367.58248 -300.88908 -514.98351 0 1520800 -514.98396 -514.98396 -0.52330414 -0.12943892 0.046078357 -1.4865519 -514.98396 0 1520900 -514.98396 -514.98396 0.85229638 0.012716948 1.5212776 1.0228946 -514.98396 0 1521000 -514.98396 -514.98396 0.28781502 0.10007025 0.22024924 0.54312557 -514.98396 0 1521100 -514.98396 -514.98396 0.0080328074 -0.10323281 0.038149243 0.089181986 -514.98396 0 1521200 -514.98396 -514.98396 8.3908186e-06 2.3047954e-05 4.4481502e-06 -2.3236486e-06 -514.98396 0 1521300 -514.98396 -514.98396 6.4892513e-08 1.7307957e-07 -1.0960643e-07 1.312044e-07 -514.98396 0 1521400 -514.98396 -514.98396 -1.2486351e-08 -1.916063e-08 -8.7219935e-09 -9.5764303e-09 -514.98396 0 1521486 -514.98396 -514.98396 4.8478145e-10 6.997719e-10 -3.0007498e-09 3.7553222e-09 -514.98396 0 Loop time of 0.96006 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.979756571 -514.983958477 -514.983958477 Force two-norm initial, final = 1.02199 4.58042e-12 Force max component initial, final = 0.941199 2.97299e-12 Final line search alpha, max atom move = 1 2.97299e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81562 | 0.81562 | 0.81562 | 0.0 | 84.96 Neigh | 0.035484 | 0.035484 | 0.035484 | 0.0 | 3.70 Comm | 0.028049 | 0.028049 | 0.028049 | 0.0 | 2.92 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.09 Other | | 0.07991 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521486 -514.92541 -514.92541 230.62613 -233.79701 -49.240363 974.91577 -514.92541 0 1521500 -514.92791 -514.92791 -67.175511 -91.325066 -84.147861 -26.053607 -514.92791 0 1521600 -514.92822 -514.92822 -1.2066952 0.36772644 -1.4007729 -2.5870392 -514.92822 0 1521700 -514.92822 -514.92822 1.4798342 1.2197461 4.9724012 -1.7526447 -514.92822 0 1521800 -514.92822 -514.92822 0.0088419292 -0.016343283 0.0050092573 0.037859814 -514.92822 0 1521900 -514.92822 -514.92822 5.4900306e-07 3.0671875e-06 -1.3044532e-06 -1.157251e-07 -514.92822 0 1521979 -514.92822 -514.92822 -1.7805024e-09 -2.3498488e-08 -1.0691192e-08 2.8848173e-08 -514.92822 0 Loop time of 0.604295 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.925406614 -514.928224124 -514.928224124 Force two-norm initial, final = 0.833606 3.75443e-11 Force max component initial, final = 0.772081 2.28444e-11 Final line search alpha, max atom move = 1 2.28444e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5062 | 0.5062 | 0.5062 | 0.0 | 83.77 Neigh | 0.029637 | 0.029637 | 0.029637 | 0.0 | 4.90 Comm | 0.017964 | 0.017964 | 0.017964 | 0.0 | 2.97 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.09 Other | | 0.04987 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521979 -514.88315 -514.88315 155.46272 -194.62192 -65.526641 726.53671 -514.88315 0 1522000 -514.88467 -514.88467 21.399317 14.043093 38.244832 11.910025 -514.88467 0 1522100 -514.88481 -514.88481 -0.77957869 9.3268682 21.95849 -33.624094 -514.88481 0 1522200 -514.88481 -514.88481 -0.54551712 -1.1835155 -0.09421663 -0.35881928 -514.88481 0 1522300 -514.88481 -514.88481 -0.0091889553 -0.026965541 -0.0016845382 0.0010832135 -514.88481 0 1522363 -514.88481 -514.88481 -6.2696126e-05 -0.00068842469 3.24997e-05 0.00046783661 -514.88481 0 Loop time of 0.50556 on 1 procs for 384 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.883148432 -514.884812511 -514.884812511 Force two-norm initial, final = 0.629015 2.23252e-06 Force max component initial, final = 0.57548 5.45397e-07 Final line search alpha, max atom move = 1 5.45397e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40724 | 0.40724 | 0.40724 | 0.0 | 80.55 Neigh | 0.041211 | 0.041211 | 0.041211 | 0.0 | 8.15 Comm | 0.015699 | 0.015699 | 0.015699 | 0.0 | 3.11 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.09 Other | | 0.04087 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522363 -514.85273 -514.85273 92.086405 -143.17841 -77.662729 497.10036 -514.85273 0 1522400 -514.85352 -514.85352 39.13744 63.916244 35.754904 17.741171 -514.85352 0 1522500 -514.85355 -514.85355 0.81527839 -5.5267494 12.483092 -4.5105073 -514.85355 0 1522600 -514.85355 -514.85355 0.14026925 0.14061212 0.26389373 0.01630191 -514.85355 0 1522700 -514.85355 -514.85355 -0.066448549 -0.085874611 -0.037767511 -0.075703524 -514.85355 0 1522800 -514.85355 -514.85355 -0.00047125084 -0.0020933953 -0.0017944281 0.0024740708 -514.85355 0 1522900 -514.85355 -514.85355 -8.6854986e-06 1.7414821e-06 3.4430705e-07 -2.8142285e-05 -514.85355 0 1522976 -514.85355 -514.85355 -3.4052524e-08 -6.7959106e-08 -2.6279348e-08 -7.9191167e-09 -514.85355 0 Loop time of 0.748511 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.852727721 -514.85355043 -514.85355043 Force two-norm initial, final = 0.436748 6.78703e-11 Force max component initial, final = 0.393796 5.38431e-11 Final line search alpha, max atom move = 1 5.38431e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62308 | 0.62308 | 0.62308 | 0.0 | 83.24 Neigh | 0.039494 | 0.039494 | 0.039494 | 0.0 | 5.28 Comm | 0.0225 | 0.0225 | 0.0225 | 0.0 | 3.01 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.08 Other | | 0.06267 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522976 -514.83454 -514.83454 60.55049 -62.889789 -59.051547 303.59281 -514.83454 0 1523000 -514.83483 -514.83483 -37.2162 -21.953232 -66.079281 -23.616088 -514.83483 0 1523100 -514.83485 -514.83485 -2.357481 -4.4075936 -1.520389 -1.1444605 -514.83485 0 1523200 -514.83485 -514.83485 0.13674467 0.26867635 0.11592671 0.025630944 -514.83485 0 1523300 -514.83485 -514.83485 -0.03408292 -0.032789498 -0.02992102 -0.039538244 -514.83485 0 1523400 -514.83485 -514.83485 5.4325237e-07 -4.5598158e-07 8.0120921e-07 1.2845295e-06 -514.83485 0 1523500 -514.83485 -514.83485 5.1054829e-08 1.7588872e-08 3.7056468e-08 9.8519147e-08 -514.83485 0 1523538 -514.83485 -514.83485 -3.3947747e-08 -5.1046882e-08 -4.3291934e-08 -7.5044248e-09 -514.83485 0 Loop time of 0.626759 on 1 procs for 562 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.834540908 -514.834847453 -514.834847453 Force two-norm initial, final = 0.263621 5.35911e-11 Force max component initial, final = 0.240522 4.04448e-11 Final line search alpha, max atom move = 1 4.04448e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53439 | 0.53439 | 0.53439 | 0.0 | 85.26 Neigh | 0.02172 | 0.02172 | 0.02172 | 0.0 | 3.47 Comm | 0.018304 | 0.018304 | 0.018304 | 0.0 | 2.92 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.09 Other | | 0.05165 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523538 -514.82887 -514.82887 17.906205 9.3546497 -49.387248 93.751213 -514.82887 0 1523600 -514.82891 -514.82891 1.0294792 -1.5842117 5.5895867 -0.91693735 -514.82891 0 1523700 -514.82891 -514.82891 1.747247 2.1912829 0.48605931 2.5643988 -514.82891 0 1523800 -514.82891 -514.82891 -0.39201205 0.76652616 0.43865719 -2.3812195 -514.82891 0 1523900 -514.82891 -514.82891 0.74396898 0.85464691 0.9808345 0.39642555 -514.82891 0 1524000 -514.82891 -514.82891 0.0098313353 0.026509574 0.055182341 -0.052197909 -514.82891 0 1524100 -514.82891 -514.82891 -0.00095959215 -0.00042455925 -0.0011902171 -0.0012640001 -514.82891 0 1524200 -514.82891 -514.82891 -0.00021208216 -0.00016070511 -0.00042032257 -5.5218796e-05 -514.82891 0 1524232 -514.82891 -514.82891 3.6324897e-05 2.4812673e-05 7.2993376e-05 1.1168643e-05 -514.82891 0 Loop time of 0.796902 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.828868263 -514.828907774 -514.828907774 Force two-norm initial, final = 0.0894937 7.8257e-08 Force max component initial, final = 0.0742786 5.78344e-08 Final line search alpha, max atom move = 1 5.78344e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69356 | 0.69356 | 0.69356 | 0.0 | 87.03 Neigh | 0.010219 | 0.010219 | 0.010219 | 0.0 | 1.28 Comm | 0.022801 | 0.022801 | 0.022801 | 0.0 | 2.86 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.09 Other | | 0.06949 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524232 -514.83572 -514.83572 -24.287595 80.934541 -40.111741 -113.68559 -514.83572 0 1524300 -514.83577 -514.83577 -2.7847763 -0.90707825 -4.0357549 -3.4114957 -514.83577 0 1524400 -514.83577 -514.83577 -0.66146719 0.26097957 -0.747667 -1.4977141 -514.83577 0 1524500 -514.83577 -514.83577 -0.4605298 -1.5636401 0.122846 0.05920472 -514.83577 0 1524600 -514.83577 -514.83577 0.22879701 -0.92261991 0.68611834 0.9228926 -514.83577 0 1524700 -514.83577 -514.83577 -0.016901843 -0.013995365 -0.027559468 -0.0091506943 -514.83577 0 1524800 -514.83577 -514.83577 0.001254696 -0.0080529183 0.024610607 -0.012793601 -514.83577 0 1524900 -514.83577 -514.83577 0.0042042651 0.00012727021 -0.0010370668 0.013522592 -514.83577 0 1525000 -514.83577 -514.83577 9.9383957e-07 1.1865533e-05 -9.0126085e-06 1.2859461e-07 -514.83577 0 1525093 -514.83577 -514.83577 -1.0185554e-08 -7.1688274e-09 -1.2825777e-08 -1.0562058e-08 -514.83577 0 Loop time of 0.987651 on 1 procs for 861 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.835722231 -514.835773322 -514.835773322 Force two-norm initial, final = 0.119715 1.45485e-11 Force max component initial, final = 0.090074 1.0162e-11 Final line search alpha, max atom move = 1 1.0162e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86618 | 0.86618 | 0.86618 | 0.0 | 87.70 Neigh | 0.006171 | 0.006171 | 0.006171 | 0.0 | 0.62 Comm | 0.028154 | 0.028154 | 0.028154 | 0.0 | 2.85 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.09 Other | | 0.08608 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525093 -514.85504 -514.85504 -64.22707 152.40387 -30.494104 -314.59098 -514.85504 0 1525100 -514.85529 -514.85529 28.505174 34.688244 -5.3313837 56.158661 -514.85529 0 1525200 -514.85537 -514.85537 -1.3768848 -2.2777998 -0.55850308 -1.2943515 -514.85537 0 1525300 -514.85537 -514.85537 -1.3857328 -0.70118267 -2.1364748 -1.319541 -514.85537 0 1525400 -514.85537 -514.85537 -0.51601958 0.54451028 -0.93803567 -1.1545333 -514.85537 0 1525500 -514.85537 -514.85537 -0.22935386 -0.61721412 -0.66073487 0.58988741 -514.85537 0 1525600 -514.85537 -514.85537 -0.039026942 0.17932929 -0.053464659 -0.24294546 -514.85537 0 1525700 -514.85537 -514.85537 -0.0022620713 -0.0027972244 0.033417264 -0.037406253 -514.85537 0 1525727 -514.85537 -514.85537 0.00092464903 -0.00024407859 -0.0015208873 0.004538913 -514.85537 0 Loop time of 0.754533 on 1 procs for 634 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.85503917 -514.855373778 -514.855373778 Force two-norm initial, final = 0.290695 5.62964e-06 Force max component initial, final = 0.249248 3.59626e-06 Final line search alpha, max atom move = 1 3.59626e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65159 | 0.65159 | 0.65159 | 0.0 | 86.36 Neigh | 0.014579 | 0.014579 | 0.014579 | 0.0 | 1.93 Comm | 0.021823 | 0.021823 | 0.021823 | 0.0 | 2.89 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.09 Other | | 0.06571 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525727 -514.88663 -514.88663 -100.09871 224.28706 -19.785639 -504.79756 -514.88663 0 1525800 -514.88749 -514.88749 -9.7173501 -13.972646 -1.3081559 -13.871249 -514.88749 0 1525900 -514.8875 -514.8875 0.22910257 0.24712844 0.89345689 -0.45327763 -514.8875 0 1526000 -514.8875 -514.8875 0.14160009 0.56307527 0.013495316 -0.15177033 -514.8875 0 1526094 -514.8875 -514.8875 -0.0032385978 0.014444538 -0.032074248 0.0079139164 -514.8875 0 Loop time of 0.438091 on 1 procs for 367 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.886632024 -514.887501993 -514.887501993 Force two-norm initial, final = 0.458676 5.22038e-05 Force max component initial, final = 0.399924 2.54092e-05 Final line search alpha, max atom move = 1 2.54092e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35568 | 0.35568 | 0.35568 | 0.0 | 81.19 Neigh | 0.033356 | 0.033356 | 0.033356 | 0.0 | 7.61 Comm | 0.013705 | 0.013705 | 0.013705 | 0.0 | 3.13 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.08 Other | | 0.03495 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526094 -514.93001 -514.93001 -120.21509 311.81542 -6.544398 -665.91629 -514.93001 0 1526100 -514.93121 -514.93121 -99.632146 -16.202742 -253.44792 -29.245774 -514.93121 0 1526200 -514.93159 -514.93159 0.028344928 -8.0936888 -2.6756884 10.854412 -514.93159 0 1526300 -514.9316 -514.9316 -0.094464155 -1.4135313 0.35931135 0.77082746 -514.9316 0 1526400 -514.9316 -514.9316 -0.57810135 -0.30884492 -0.51908145 -0.90637768 -514.9316 0 1526500 -514.9316 -514.9316 -0.70672916 -0.23202395 -0.60169549 -1.286468 -514.9316 0 1526600 -514.9316 -514.9316 0.0037845481 0.00048871929 0.0057399398 0.0051249852 -514.9316 0 1526700 -514.9316 -514.9316 -4.4213324e-05 -4.0790911e-05 -3.9585873e-05 -5.2263188e-05 -514.9316 0 1526800 -514.9316 -514.9316 -8.4470616e-06 -8.4995489e-06 -8.8657229e-06 -7.975913e-06 -514.9316 0 1526900 -514.9316 -514.9316 2.9799907e-08 3.8561882e-08 4.4141144e-08 6.6966961e-09 -514.9316 0 1526979 -514.9316 -514.9316 6.8650841e-09 1.591983e-09 9.7994474e-09 9.203822e-09 -514.9316 0 Loop time of 1.02388 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.930013937 -514.931602981 -514.931602981 Force two-norm initial, final = 0.611023 1.15817e-11 Force max component initial, final = 0.527521 7.76228e-12 Final line search alpha, max atom move = 1 7.76228e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86015 | 0.86015 | 0.86015 | 0.0 | 84.01 Neigh | 0.046577 | 0.046577 | 0.046577 | 0.0 | 4.55 Comm | 0.030768 | 0.030768 | 0.030768 | 0.0 | 3.01 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.09 Other | | 0.08531 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526979 -514.98513 -514.98513 -198.83634 283.35346 4.7906171 -884.65309 -514.98513 0 1527000 -514.98762 -514.98762 44.895378 24.016817 65.935669 44.733649 -514.98762 0 1527100 -514.98783 -514.98783 -1.4681684 -2.1683983 -1.0726139 -1.163493 -514.98783 0 1527200 -514.98783 -514.98783 -0.73768919 -2.4565891 1.0014184 -0.75789692 -514.98783 0 1527300 -514.98783 -514.98783 -0.26347378 -0.52802424 -0.8317324 0.56933531 -514.98783 0 1527400 -514.98783 -514.98783 0.13011086 0.1975682 0.1883094 0.0044549692 -514.98783 0 1527500 -514.98783 -514.98783 -0.00023220138 -0.0029384668 -0.002668047 0.0049099097 -514.98783 0 1527600 -514.98783 -514.98783 -1.9261406e-06 2.8010805e-05 -3.9389098e-05 5.5998706e-06 -514.98783 0 1527700 -514.98783 -514.98783 -5.3554914e-09 -2.6967328e-06 -3.8023526e-07 3.0609016e-06 -514.98783 0 1527800 -514.98783 -514.98783 -2.3174431e-08 -6.783163e-09 -3.0598263e-08 -3.2141866e-08 -514.98783 0 1527892 -514.98783 -514.98783 -2.3022636e-09 9.0577238e-09 -2.8202635e-09 -1.3144251e-08 -514.98783 0 Loop time of 1.05608 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.985126442 -514.987828232 -514.987828232 Force two-norm initial, final = 0.772305 1.30153e-11 Force max component initial, final = 0.700718 1.04122e-11 Final line search alpha, max atom move = 1 1.04122e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90963 | 0.90963 | 0.90963 | 0.0 | 86.13 Neigh | 0.02504 | 0.02504 | 0.02504 | 0.0 | 2.37 Comm | 0.030454 | 0.030454 | 0.030454 | 0.0 | 2.88 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.09 Other | | 0.08983 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527892 -515.05273 -515.05273 -278.87463 260.37496 26.967404 -1123.9663 -515.05273 0 1527900 -515.0557 -515.0557 -5.5108285 -55.629729 92.615673 -53.51843 -515.0557 0 1528000 -515.05697 -515.05697 23.17557 26.498424 7.9776615 35.050623 -515.05697 0 1528100 -515.05699 -515.05699 0.48108221 -2.4838904 2.2941514 1.6329856 -515.05699 0 1528200 -515.05699 -515.05699 1.6938845 4.1585217 0.9181739 0.0049580115 -515.05699 0 1528300 -515.05699 -515.05699 1.0802055 2.1507652 0.67429611 0.41555528 -515.05699 0 1528375 -515.05699 -515.05699 0.0065404232 0.0017032593 0.084014561 -0.06609655 -515.05699 0 Loop time of 0.586105 on 1 procs for 483 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.052732191 -515.056992294 -515.056992294 Force two-norm initial, final = 0.955986 0.000113688 Force max component initial, final = 0.890116 6.65169e-05 Final line search alpha, max atom move = 1 6.65169e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47654 | 0.47654 | 0.47654 | 0.0 | 81.31 Neigh | 0.043831 | 0.043831 | 0.043831 | 0.0 | 7.48 Comm | 0.018173 | 0.018173 | 0.018173 | 0.0 | 3.10 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.08 Other | | 0.04699 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528375 -515.13559 -515.13559 -446.53875 89.001925 -22.141432 -1406.4768 -515.13559 0 1528400 -515.14131 -515.14131 -20.092534 143.61524 -212.0347 8.1418583 -515.14131 0 1528500 -515.14203 -515.14203 2.128758 12.278101 -28.635162 22.743335 -515.14203 0 1528600 -515.14205 -515.14205 0.53466256 0.67560032 0.68854471 0.23984265 -515.14205 0 1528700 -515.14205 -515.14205 -0.31205788 -0.2419832 -0.27188524 -0.42230519 -515.14205 0 1528800 -515.14205 -515.14205 8.9744724e-05 -0.00024343431 -0.00037876428 0.00089143276 -515.14205 0 1528900 -515.14205 -515.14205 1.3901643e-06 -7.8356774e-06 2.0299783e-05 -8.293613e-06 -515.14205 0 1528987 -515.14205 -515.14205 -3.2265238e-08 -4.2536837e-07 2.7607392e-07 5.2498735e-08 -515.14205 0 Loop time of 0.743182 on 1 procs for 612 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.135586851 -515.142046816 -515.142046816 Force two-norm initial, final = 1.16406 4.20489e-10 Force max component initial, final = 1.11354 3.3661e-10 Final line search alpha, max atom move = 1 3.3661e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60317 | 0.60317 | 0.60317 | 0.0 | 81.16 Neigh | 0.057887 | 0.057887 | 0.057887 | 0.0 | 7.79 Comm | 0.022915 | 0.022915 | 0.022915 | 0.0 | 3.08 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.08 Other | | 0.05845 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 109 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528987 -515.23756 -515.23756 -537.8702 11.301114 -33.121364 -1591.7904 -515.23756 0 1529000 -515.24399 -515.24399 -51.753879 19.005486 -169.40506 -4.8620582 -515.24399 0 1529100 -515.24553 -515.24553 -37.595621 -0.037047599 -89.596055 -23.153759 -515.24553 0 1529200 -515.2456 -515.2456 20.43081 13.315119 0.96374157 47.013569 -515.2456 0 1529300 -515.2456 -515.2456 -0.31634226 4.6357665 -1.3306453 -4.2541479 -515.2456 0 1529400 -515.24561 -515.24561 0.072307387 -0.17734097 0.12291656 0.27134656 -515.24561 0 1529500 -515.24561 -515.24561 0.0017862382 0.0049606719 0.00087913349 -0.00048109089 -515.24561 0 1529600 -515.24561 -515.24561 -3.9362209e-05 -0.0010120534 -0.00080055984 0.0016945266 -515.24561 0 1529700 -515.24561 -515.24561 -2.3804099e-05 -2.5045419e-05 -2.4971609e-05 -2.139527e-05 -515.24561 0 1529800 -515.24561 -515.24561 1.1916151e-08 -1.0856545e-07 -8.5211477e-09 1.5283506e-07 -515.24561 0 1529900 -515.24561 -515.24561 3.0958292e-09 2.1205958e-08 -9.9904872e-09 -1.9279828e-09 -515.24561 0 1529913 -515.24561 -515.24561 8.8703839e-11 4.1741143e-10 1.1182307e-08 -1.1333607e-08 -515.24561 0 Loop time of 1.11702 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.237557072 -515.245605046 -515.245605046 Force two-norm initial, final = 1.31334 1.31495e-11 Force max component initial, final = 1.25972 8.96984e-12 Final line search alpha, max atom move = 1 8.96984e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91928 | 0.91928 | 0.91928 | 0.0 | 82.30 Neigh | 0.073152 | 0.073152 | 0.073152 | 0.0 | 6.55 Comm | 0.033909 | 0.033909 | 0.033909 | 0.0 | 3.04 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.08 Other | | 0.08951 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 134 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529913 -515.35637 -515.35637 -509.46059 45.447822 11.195197 -1585.0248 -515.35637 0 1530000 -515.36471 -515.36471 1.1561994 13.408614 -24.8662 14.926184 -515.36471 0 1530100 -515.3648 -515.3648 -3.5279622 -2.5293649 -1.6243482 -6.4301735 -515.3648 0 1530200 -515.3648 -515.3648 0.18952319 0.67274247 1.0819146 -1.1860874 -515.3648 0 1530300 -515.3648 -515.3648 0.2548723 0.10101949 0.45847382 0.20512359 -515.3648 0 1530400 -515.3648 -515.3648 0.00064884159 0.00025490717 -0.00082425468 0.0025158723 -515.3648 0 1530453 -515.3648 -515.3648 -0.00020858979 -0.00032951962 -0.00012135254 -0.00017489722 -515.3648 0 Loop time of 0.702828 on 1 procs for 540 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.356373587 -515.364802709 -515.364802709 Force two-norm initial, final = 1.31326 3.10628e-07 Force max component initial, final = 1.25376 2.60513e-07 Final line search alpha, max atom move = 1 2.60513e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56205 | 0.56205 | 0.56205 | 0.0 | 79.97 Neigh | 0.062026 | 0.062026 | 0.062026 | 0.0 | 8.83 Comm | 0.021887 | 0.021887 | 0.021887 | 0.0 | 3.11 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.08 Other | | 0.05621 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530453 -515.48437 -515.48437 -400.77475 195.13708 90.077621 -1487.539 -515.48437 0 1530500 -515.49197 -515.49197 50.179404 87.606204 70.29003 -7.3580213 -515.49197 0 1530600 -515.49225 -515.49225 8.667266 19.288448 4.9694281 1.7439222 -515.49225 0 1530700 -515.49226 -515.49226 -0.14476767 -0.39958374 1.0673546 -1.1020739 -515.49226 0 1530800 -515.49226 -515.49226 0.057123971 -0.13515602 0.13334862 0.17317932 -515.49226 0 1530900 -515.49226 -515.49226 -8.3114713e-05 0.00034508297 0.0014195791 -0.0020140062 -515.49226 0 1531000 -515.49226 -515.49226 -8.6936654e-08 -4.3592696e-07 6.1752731e-08 1.1336427e-07 -515.49226 0 1531100 -515.49226 -515.49226 -1.8351476e-08 -5.5472862e-08 -2.7341834e-08 2.7760267e-08 -515.49226 0 1531200 -515.49226 -515.49226 1.0361232e-08 1.3701179e-08 1.8465467e-08 -1.082952e-09 -515.49226 0 1531225 -515.49226 -515.49226 3.9712607e-09 1.093557e-08 7.1436799e-10 2.63844e-10 -515.49226 0 Loop time of 0.973361 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.484370355 -515.492257425 -515.492257425 Force two-norm initial, final = 1.24878 8.82954e-12 Force max component initial, final = 1.17612 8.64182e-12 Final line search alpha, max atom move = 1 8.64182e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81519 | 0.81519 | 0.81519 | 0.0 | 83.75 Neigh | 0.047087 | 0.047087 | 0.047087 | 0.0 | 4.84 Comm | 0.028896 | 0.028896 | 0.028896 | 0.0 | 2.97 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.08 Other | | 0.08122 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531225 -515.61194 -515.61194 -290.50538 296.61664 149.90773 -1318.0405 -515.61194 0 1531300 -515.61843 -515.61843 27.192185 28.002559 26.854438 26.719559 -515.61843 0 1531400 -515.61851 -515.61851 6.8511587 2.1772744 14.421389 3.9548124 -515.61851 0 1531500 -515.61851 -515.61851 2.5291563 1.3746395 1.3634623 4.8493672 -515.61851 0 1531600 -515.61851 -515.61851 0.039435721 -0.12975905 -0.054460397 0.30252661 -515.61851 0 1531694 -515.61851 -515.61851 0.15303904 0.15425992 0.062984492 0.2418727 -515.61851 0 Loop time of 0.577188 on 1 procs for 469 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.611936461 -515.618512716 -515.618512716 Force two-norm initial, final = 1.132 0.000233611 Force max component initial, final = 1.04173 0.000191207 Final line search alpha, max atom move = 1 0.000191207 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45897 | 0.45897 | 0.45897 | 0.0 | 79.52 Neigh | 0.054562 | 0.054562 | 0.054562 | 0.0 | 9.45 Comm | 0.018305 | 0.018305 | 0.018305 | 0.0 | 3.17 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.07 Other | | 0.04485 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25116 ave 25116 max 25116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25116 Ave neighs/atom = 216.517 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531694 -515.72826 -515.72826 -243.57456 230.38715 175.71518 -1136.826 -515.72826 0 1531700 -515.73183 -515.73183 -289.31543 -213.63496 -431.55178 -222.75955 -515.73183 0 1531800 -515.73316 -515.73316 10.720698 -19.487065 13.778071 37.871087 -515.73316 0 1531900 -515.73321 -515.73321 -0.73106497 -2.5688549 1.6575304 -1.2818704 -515.73321 0 1532000 -515.73321 -515.73321 0.1258164 0.15437787 0.1248143 0.098257026 -515.73321 0 1532100 -515.73321 -515.73321 0.00023557384 0.0033419052 -0.00053367882 -0.0021015049 -515.73321 0 1532200 -515.73321 -515.73321 6.0681147e-06 -4.0190762e-05 -1.7383149e-08 5.8412489e-05 -515.73321 0 1532300 -515.73321 -515.73321 -5.1849201e-09 -9.5452199e-09 -4.3997104e-08 3.7987564e-08 -515.73321 0 1532400 -515.73321 -515.73321 3.2238602e-10 -6.6506123e-09 8.254187e-09 -6.3641665e-10 -515.73321 0 1532444 -515.73321 -515.73321 8.3514081e-10 2.5401857e-09 1.5905926e-09 -1.6253558e-09 -515.73321 0 Loop time of 0.91016 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.728259188 -515.733211439 -515.733211439 Force two-norm initial, final = 0.977473 4.26205e-12 Force max component initial, final = 0.898265 2.00639e-12 Final line search alpha, max atom move = 1 2.00639e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75165 | 0.75165 | 0.75165 | 0.0 | 82.58 Neigh | 0.056525 | 0.056525 | 0.056525 | 0.0 | 6.21 Comm | 0.027382 | 0.027382 | 0.027382 | 0.0 | 3.01 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.08 Other | | 0.0737 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 102 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532444 -515.82183 -515.82183 -213.17254 26.283558 216.20477 -882.00595 -515.82183 0 1532500 -515.8246 -515.8246 38.156549 89.515994 -0.99634366 25.949998 -515.8246 0 1532600 -515.82474 -515.82474 -0.74000419 0.27598908 -1.747197 -0.74880464 -515.82474 0 1532700 -515.82475 -515.82475 -1.2473779 -0.76206509 -2.3049206 -0.675148 -515.82475 0 1532800 -515.82475 -515.82475 -0.0017599646 -0.034195314 -0.025980895 0.054896316 -515.82475 0 1532846 -515.82475 -515.82475 -0.00097021632 -0.0015981768 -0.00079166419 -0.00052080799 -515.82475 0 Loop time of 0.484855 on 1 procs for 402 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.821829362 -515.824747497 -515.824747497 Force two-norm initial, final = 0.757494 2.26238e-06 Force max component initial, final = 0.696771 1.26225e-06 Final line search alpha, max atom move = 1 1.26225e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38945 | 0.38945 | 0.38945 | 0.0 | 80.32 Neigh | 0.042449 | 0.042449 | 0.042449 | 0.0 | 8.76 Comm | 0.015132 | 0.015132 | 0.015132 | 0.0 | 3.12 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.09 Other | | 0.03732 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 78 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532846 -515.8831 -515.8831 -107.18481 -91.911221 318.0992 -547.7424 -515.8831 0 1532900 -515.88421 -515.88421 -9.216943 -8.8361323 -23.060735 4.2460388 -515.88421 0 1533000 -515.88423 -515.88423 -1.529946 -1.2992074 -0.68365353 -2.6069771 -515.88423 0 1533100 -515.88423 -515.88423 0.048825897 -0.41204198 -0.010196939 0.56871661 -515.88423 0 1533200 -515.88423 -515.88423 -0.0065909627 -0.0098462325 -0.0061226916 -0.0038039641 -515.88423 0 1533244 -515.88423 -515.88423 0.00262756 0.0018406566 0.00094037651 0.0051016468 -515.88423 0 Loop time of 0.475524 on 1 procs for 398 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.883102101 -515.884232762 -515.884232762 Force two-norm initial, final = 0.527388 5.33335e-06 Force max component initial, final = 0.432643 4.0301e-06 Final line search alpha, max atom move = 1 4.0301e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40118 | 0.40118 | 0.40118 | 0.0 | 84.37 Neigh | 0.020735 | 0.020735 | 0.020735 | 0.0 | 4.36 Comm | 0.014009 | 0.014009 | 0.014009 | 0.0 | 2.95 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.08 Other | | 0.03913 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533244 -515.90778 -515.90778 8.6664189 -198.23399 409.1375 -184.90425 -515.90778 0 1533300 -515.90795 -515.90795 -5.4913737 0.98861395 -5.785056 -11.677679 -515.90795 0 1533400 -515.90795 -515.90795 1.9748902 5.8633014 1.9162463 -1.8548771 -515.90795 0 1533500 -515.90795 -515.90795 2.6687779 1.8047084 3.5325277 2.6690977 -515.90795 0 1533600 -515.90795 -515.90795 -0.095067789 -0.62553891 -0.16927994 0.50961548 -515.90795 0 1533700 -515.90795 -515.90795 4.2428193e-05 -8.1511554e-05 -0.00032585883 0.00053465497 -515.90795 0 1533800 -515.90795 -515.90795 4.8096806e-07 -1.3138098e-06 8.3154995e-06 -5.5587855e-06 -515.90795 0 1533900 -515.90795 -515.90795 7.3708336e-08 2.9459515e-07 -1.5716268e-07 8.3692532e-08 -515.90795 0 1534000 -515.90795 -515.90795 1.1544369e-09 -2.0900767e-09 1.2019459e-08 -6.4660712e-09 -515.90795 0 1534020 -515.90795 -515.90795 6.4022711e-09 1.3615097e-08 1.0198132e-08 -4.6064157e-09 -515.90795 0 Loop time of 0.932873 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.907779129 -515.907954295 -515.907954295 Force two-norm initial, final = 0.391262 1.54019e-11 Force max component initial, final = 0.323139 1.07544e-11 Final line search alpha, max atom move = 1 1.07544e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79933 | 0.79933 | 0.79933 | 0.0 | 85.68 Neigh | 0.026461 | 0.026461 | 0.026461 | 0.0 | 2.84 Comm | 0.027077 | 0.027077 | 0.027077 | 0.0 | 2.90 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.09 Other | | 0.079 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534020 -515.89662 -515.89662 -7.2730753 -439.18433 311.28653 106.07857 -515.89662 0 1534100 -515.89677 -515.89677 -0.93717211 -0.85648617 -1.1569604 -0.79806975 -515.89677 0 1534200 -515.89677 -515.89677 -0.58498137 0.78923572 -0.0054418974 -2.5387379 -515.89677 0 1534300 -515.89677 -515.89677 -1.1960975 -0.89156948 -1.3473389 -1.3493842 -515.89677 0 1534400 -515.89677 -515.89677 -0.071597654 -0.068445977 -0.080498835 -0.065848151 -515.89677 0 1534500 -515.89677 -515.89677 5.1607773e-05 -0.001321496 -0.0011077922 0.0025841115 -515.89677 0 1534600 -515.89677 -515.89677 -4.1225376e-06 -3.1471423e-05 1.1106413e-05 7.9973967e-06 -515.89677 0 1534700 -515.89677 -515.89677 -2.9410256e-08 -4.2553025e-08 -2.8189525e-08 -1.7488217e-08 -515.89677 0 1534733 -515.89677 -515.89677 1.2531838e-07 2.2241836e-07 2.7002239e-07 -1.1648559e-07 -515.89677 0 Loop time of 0.803346 on 1 procs for 713 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.89661705 -515.89676669 -515.89676669 Force two-norm initial, final = 0.435776 2.92007e-10 Force max component initial, final = 0.346871 2.13229e-10 Final line search alpha, max atom move = 1 2.13229e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70142 | 0.70142 | 0.70142 | 0.0 | 87.31 Neigh | 0.0098543 | 0.0098543 | 0.0098543 | 0.0 | 1.23 Comm | 0.022768 | 0.022768 | 0.022768 | 0.0 | 2.83 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.09 Other | | 0.06844 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534733 -515.85575 -515.85575 55.839968 -488.72775 273.99072 382.25693 -515.85575 0 1534800 -515.85641 -515.85641 -22.954748 -46.76591 -10.216854 -11.881479 -515.85641 0 1534900 -515.85642 -515.85642 -0.73596249 0.95341852 -3.0987796 -0.062526428 -515.85642 0 1535000 -515.85642 -515.85642 1.8324362 2.3868551 3.7466672 -0.63621368 -515.85642 0 1535100 -515.85642 -515.85642 0.0096397761 0.097148895 -0.022107016 -0.046122551 -515.85642 0 1535200 -515.85642 -515.85642 0.018448338 0.013346783 0.023198694 0.018799536 -515.85642 0 1535245 -515.85642 -515.85642 0.0029735092 0.0048857608 0.003083002 0.00095176478 -515.85642 0 Loop time of 0.611026 on 1 procs for 512 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.855754948 -515.856422458 -515.856422458 Force two-norm initial, final = 0.548166 5.22885e-06 Force max component initial, final = 0.386 3.8599e-06 Final line search alpha, max atom move = 1 3.8599e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52024 | 0.52024 | 0.52024 | 0.0 | 85.14 Neigh | 0.021153 | 0.021153 | 0.021153 | 0.0 | 3.46 Comm | 0.018228 | 0.018228 | 0.018228 | 0.0 | 2.98 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.08 Other | | 0.05077 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535245 -515.91256 -515.91256 -103.88473 -8.3946678 212.70998 -515.96951 -515.91256 0 1535300 -515.91355 -515.91355 -35.802159 -19.564432 -52.478081 -35.363963 -515.91355 0 1535400 -515.91358 -515.91358 -0.99387834 -3.1985303 0.58209368 -0.36519839 -515.91358 0 1535500 -515.91358 -515.91358 -1.3866472 -2.3298672 -1.0002525 -0.82982184 -515.91358 0 1535600 -515.91358 -515.91358 -0.10920327 -0.077677756 -0.061507101 -0.18842496 -515.91358 0 1535700 -515.91358 -515.91358 -0.034650809 0.0053167695 -0.046110095 -0.063159101 -515.91358 0 1535800 -515.91358 -515.91358 -0.0054352021 -0.00091641189 -0.011364658 -0.0040245368 -515.91358 0 1535900 -515.91358 -515.91358 -0.0005000164 0.00051522318 -0.00040623129 -0.0016090411 -515.91358 0 1536000 -515.91358 -515.91358 4.8196586e-07 8.5891665e-07 8.4231902e-07 -2.553381e-07 -515.91358 0 1536100 -515.91358 -515.91358 -2.8403465e-09 -8.5149363e-09 -6.307165e-10 6.2461327e-10 -515.91358 0 1536108 -515.91358 -515.91358 3.4166348e-08 2.3588496e-08 6.1112587e-08 1.7797959e-08 -515.91358 0 Loop time of 0.96761 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.912555193 -515.913576739 -515.913576739 Force two-norm initial, final = 0.464217 5.68676e-11 Force max component initial, final = 0.407533 4.82602e-11 Final line search alpha, max atom move = 1 4.82602e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84037 | 0.84037 | 0.84037 | 0.0 | 86.85 Neigh | 0.022018 | 0.022018 | 0.022018 | 0.0 | 2.28 Comm | 0.026716 | 0.026716 | 0.026716 | 0.0 | 2.76 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.08 Other | | 0.0775 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536108 -515.8596 -515.8596 89.32103 -546.0429 303.77816 510.22783 -515.8596 0 1536200 -515.86061 -515.86061 7.2736318 4.2904266 14.451566 3.0789029 -515.86061 0 1536300 -515.86062 -515.86062 -2.7461264 -3.1855001 -1.9231391 -3.1297399 -515.86062 0 1536400 -515.86062 -515.86062 0.85157828 0.82667839 -0.18950123 1.9175577 -515.86062 0 1536500 -515.86062 -515.86062 0.2741086 0.36909864 -0.14641625 0.5996434 -515.86062 0 1536600 -515.86062 -515.86062 0.00014953944 0.00010447232 0.00018679625 0.00015734975 -515.86062 0 1536700 -515.86062 -515.86062 4.2857597e-06 -1.5088271e-05 -1.3397578e-06 2.9285308e-05 -515.86062 0 1536800 -515.86062 -515.86062 2.1909734e-07 -7.8913133e-07 -2.1754237e-08 1.4681776e-06 -515.86062 0 1536900 -515.86062 -515.86062 -4.5218932e-09 -1.2591893e-10 -1.0363568e-08 -3.0761927e-09 -515.86062 0 1536908 -515.86062 -515.86062 -1.0195947e-08 -1.918023e-08 -1.1049573e-08 -3.5803751e-10 -515.86062 0 Loop time of 0.9388 on 1 procs for 800 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.859596232 -515.860616181 -515.860616181 Force two-norm initial, final = 0.653042 1.95449e-11 Force max component initial, final = 0.431256 1.51531e-11 Final line search alpha, max atom move = 1 1.51531e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81469 | 0.81469 | 0.81469 | 0.0 | 86.78 Neigh | 0.020749 | 0.020749 | 0.020749 | 0.0 | 2.21 Comm | 0.025685 | 0.025685 | 0.025685 | 0.0 | 2.74 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.09 Other | | 0.07668 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536908 -515.79582 -515.79582 107.879 -500.21662 234.90131 588.95232 -515.79582 0 1537000 -515.79719 -515.79719 0.56285623 5.6766833 -6.3090369 2.3209222 -515.79719 0 1537100 -515.79719 -515.79719 3.0091689 2.8832739 3.0393394 3.1048935 -515.79719 0 1537200 -515.79719 -515.79719 0.39183063 -0.095653841 0.068867841 1.2022779 -515.79719 0 1537300 -515.79719 -515.79719 -0.020706611 -0.11780257 -0.014094225 0.069776966 -515.79719 0 1537400 -515.79719 -515.79719 0.028626242 0.063726202 0.013988216 0.0081643085 -515.79719 0 1537500 -515.79719 -515.79719 0.0026067524 -0.027015679 0.0096628705 0.025173066 -515.79719 0 1537600 -515.79719 -515.79719 -0.010485551 -0.012470383 -0.0056248507 -0.013361418 -515.79719 0 1537700 -515.79719 -515.79719 -3.6036408e-05 -0.00029924695 -0.00017929479 0.00037043251 -515.79719 0 1537800 -515.79719 -515.79719 -7.3771803e-05 -9.738622e-05 -1.0743457e-05 -0.00011318573 -515.79719 0 1537900 -515.79719 -515.79719 -3.3885434e-07 -4.6973624e-06 2.2704107e-06 1.4103887e-06 -515.79719 0 1538000 -515.79719 -515.79719 5.7020343e-08 1.7415005e-06 -6.6342637e-07 -9.0701309e-07 -515.79719 0 1538100 -515.79719 -515.79719 1.7493207e-08 1.4788188e-08 3.4306096e-08 3.3853384e-09 -515.79719 0 1538145 -515.79719 -515.79719 6.2716184e-09 5.4715114e-09 6.2775693e-09 7.0657746e-09 -515.79719 0 Loop time of 1.42127 on 1 procs for 1237 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.795823675 -515.797190213 -515.797190213 Force two-norm initial, final = 0.660535 1.04022e-11 Force max component initial, final = 0.465175 5.58012e-12 Final line search alpha, max atom move = 1 5.58012e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2409 | 1.2409 | 1.2409 | 0.0 | 87.31 Neigh | 0.021422 | 0.021422 | 0.021422 | 0.0 | 1.51 Comm | 0.039212 | 0.039212 | 0.039212 | 0.0 | 2.76 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.09 Other | | 0.1183 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538145 -515.73062 -515.73062 140.06775 -448.89265 227.28572 641.81017 -515.73062 0 1538200 -515.73209 -515.73209 2.6368207 -10.771492 35.089794 -16.40784 -515.73209 0 1538300 -515.73212 -515.73212 0.23838385 0.40682083 -0.07937489 0.38770561 -515.73212 0 1538400 -515.73212 -515.73212 0.24332124 -0.42694183 0.29096095 0.8659446 -515.73212 0 1538500 -515.73212 -515.73212 -0.17972021 -0.21927808 -0.15661513 -0.16326743 -515.73212 0 1538600 -515.73212 -515.73212 -0.0077456211 -0.0069219042 -0.010969789 -0.0053451704 -515.73212 0 1538700 -515.73212 -515.73212 -2.0750631e-06 -9.0738176e-05 -0.00011345284 0.00019796583 -515.73212 0 1538800 -515.73212 -515.73212 1.2851601e-05 4.481682e-06 1.3700299e-05 2.0372822e-05 -515.73212 0 1538900 -515.73212 -515.73212 -1.4667842e-07 -7.190338e-07 1.4089169e-07 1.3810687e-07 -515.73212 0 1538985 -515.73212 -515.73212 3.2731884e-08 4.0381541e-08 1.5191722e-08 4.2622389e-08 -515.73212 0 Loop time of 0.984444 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.730619203 -515.732119759 -515.732119759 Force two-norm initial, final = 0.668302 4.81177e-11 Force max component initial, final = 0.506967 3.36638e-11 Final line search alpha, max atom move = 1 3.36638e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84419 | 0.84419 | 0.84419 | 0.0 | 85.75 Neigh | 0.03159 | 0.03159 | 0.03159 | 0.0 | 3.21 Comm | 0.027684 | 0.027684 | 0.027684 | 0.0 | 2.81 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.09 Other | | 0.07994 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538985 -515.66883 -515.66883 111.63629 -463.66594 193.66837 604.90644 -515.66883 0 1539000 -515.66995 -515.66995 5.3325157 -2.7894452 12.724658 6.0623345 -515.66995 0 1539100 -515.67008 -515.67008 10.532959 16.717958 20.440515 -5.5595962 -515.67008 0 1539200 -515.67009 -515.67009 0.38046378 -0.49907992 -0.40715739 2.0476287 -515.67009 0 1539300 -515.67009 -515.67009 -0.25313087 -0.53117692 -0.73765055 0.50943486 -515.67009 0 1539400 -515.67009 -515.67009 -3.0819341e-05 -0.00011943438 -6.7038532e-05 9.401489e-05 -515.67009 0 1539500 -515.67009 -515.67009 2.8327283e-07 2.5163838e-07 3.8879978e-07 2.0938032e-07 -515.67009 0 1539600 -515.67009 -515.67009 -4.3100696e-09 -8.2269329e-10 -9.2847391e-09 -2.8227764e-09 -515.67009 0 1539649 -515.67009 -515.67009 9.638964e-10 1.1141394e-08 -1.0981996e-08 2.7322919e-09 -515.67009 0 Loop time of 0.78489 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.668827063 -515.670085806 -515.670085806 Force two-norm initial, final = 0.641714 1.32196e-11 Force max component initial, final = 0.477869 8.80409e-12 Final line search alpha, max atom move = 1 8.80409e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68098 | 0.68098 | 0.68098 | 0.0 | 86.76 Neigh | 0.01624 | 0.01624 | 0.01624 | 0.0 | 2.07 Comm | 0.021826 | 0.021826 | 0.021826 | 0.0 | 2.78 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.08 Other | | 0.06505 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539649 -515.61439 -515.61439 129.8342 -314.49686 160.05481 543.94466 -515.61439 0 1539700 -515.61528 -515.61528 9.8259272 13.261656 6.901938 9.3141872 -515.61528 0 1539800 -515.6153 -515.6153 -2.562013 -1.0121218 -4.9503918 -1.7235253 -515.6153 0 1539900 -515.6153 -515.6153 -0.17280558 0.22333541 -0.25120748 -0.49054468 -515.6153 0 1540000 -515.6153 -515.6153 -0.15897731 0.2425583 -0.035023599 -0.68446664 -515.6153 0 1540087 -515.6153 -515.6153 0.15574688 0.179058 0.03682295 0.25135968 -515.6153 0 Loop time of 0.557622 on 1 procs for 438 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.614386181 -515.615300656 -515.615300656 Force two-norm initial, final = 0.529637 0.000249309 Force max component initial, final = 0.429751 0.000198574 Final line search alpha, max atom move = 1 0.000198574 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46977 | 0.46977 | 0.46977 | 0.0 | 84.25 Neigh | 0.025571 | 0.025571 | 0.025571 | 0.0 | 4.59 Comm | 0.016046 | 0.016046 | 0.016046 | 0.0 | 2.88 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.09 Other | | 0.04565 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540087 -515.57151 -515.57151 90.81205 -236.79727 70.929203 438.30422 -515.57151 0 1540100 -515.57192 -515.57192 81.253563 64.967977 56.210654 122.58206 -515.57192 0 1540200 -515.572 -515.572 0.96954748 1.9767448 1.0636619 -0.13176423 -515.572 0 1540300 -515.572 -515.572 -0.088270222 -0.7662406 -0.55407155 1.0555015 -515.572 0 1540400 -515.572 -515.572 0.43621199 0.66156324 0.35837621 0.28869653 -515.572 0 1540500 -515.572 -515.572 -0.0019268227 -0.0068799493 -0.00080158716 0.0019010683 -515.572 0 1540553 -515.572 -515.572 0.00020797255 4.1500687e-06 0.00035385043 0.00026591714 -515.572 0 Loop time of 0.565348 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.571507498 -515.571999959 -515.571999959 Force two-norm initial, final = 0.408605 3.88994e-07 Force max component initial, final = 0.346324 2.7961e-07 Final line search alpha, max atom move = 1 2.7961e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47443 | 0.47443 | 0.47443 | 0.0 | 83.92 Neigh | 0.028637 | 0.028637 | 0.028637 | 0.0 | 5.07 Comm | 0.01685 | 0.01685 | 0.01685 | 0.0 | 2.98 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.03 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.08 Other | | 0.04485 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540553 -515.54254 -515.54254 110.21886 -70.132077 50.39651 350.39215 -515.54254 0 1540600 -515.54274 -515.54274 19.289053 43.829441 -1.8303901 15.868107 -515.54274 0 1540700 -515.54275 -515.54275 -1.3740264 0.0017160306 -4.6325865 0.50879142 -515.54275 0 1540800 -515.54275 -515.54275 -1.0187153 0.17944863 -1.6050078 -1.6305868 -515.54275 0 1540900 -515.54275 -515.54275 0.078567785 0.0069338539 0.39139831 -0.16262881 -515.54275 0 1541000 -515.54275 -515.54275 3.761559e-05 0.074382029 -0.11752396 0.043254777 -515.54275 0 1541100 -515.54275 -515.54275 0.0015807553 0.002159654 0.00097764948 0.0016049624 -515.54275 0 1541200 -515.54275 -515.54275 -3.9786155e-08 2.575902e-06 5.6664024e-07 -3.2619007e-06 -515.54275 0 1541218 -515.54275 -515.54275 -1.1338164e-06 -3.8177361e-06 -1.1855849e-06 1.6018719e-06 -515.54275 0 Loop time of 0.764228 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.542539504 -515.542754051 -515.542754051 Force two-norm initial, final = 0.29034 4.20311e-09 Force max component initial, final = 0.276882 3.01712e-09 Final line search alpha, max atom move = 1 3.01712e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66365 | 0.66365 | 0.66365 | 0.0 | 86.84 Neigh | 0.016535 | 0.016535 | 0.016535 | 0.0 | 2.16 Comm | 0.021085 | 0.021085 | 0.021085 | 0.0 | 2.76 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.08 Other | | 0.06218 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541218 -515.52821 -515.52821 116.37338 101.39144 34.438428 213.29027 -515.52821 0 1541300 -515.52826 -515.52826 -1.5794399 -2.4158694 4.034516 -6.3569662 -515.52826 0 1541394 -515.52826 -515.52826 -0.086715884 -0.071612691 -0.078939725 -0.10959524 -515.52826 0 Loop time of 0.208113 on 1 procs for 176 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.528214006 -515.528264257 -515.528264257 Force two-norm initial, final = 0.189494 0.000142286 Force max component initial, final = 0.168556 8.66102e-05 Final line search alpha, max atom move = 1 8.66102e-05 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1731 | 0.1731 | 0.1731 | 0.0 | 83.18 Neigh | 0.012884 | 0.012884 | 0.012884 | 0.0 | 6.19 Comm | 0.0059693 | 0.0059693 | 0.0059693 | 0.0 | 2.87 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.08 Other | | 0.01597 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541394 -515.52852 -515.52852 79.628973 229.54166 -30.257244 39.602504 -515.52852 0 1541400 -515.52858 -515.52858 55.537103 93.95513 6.4039445 66.252235 -515.52858 0 1541500 -515.5286 -515.5286 0.58230329 0.354162 1.0762599 0.316488 -515.5286 0 1541600 -515.5286 -515.5286 -0.15922809 -0.12518159 -0.33279577 -0.019706915 -515.5286 0 1541700 -515.5286 -515.5286 0.26253279 0.11557868 0.47767737 0.19434232 -515.5286 0 1541800 -515.5286 -515.5286 0.001424251 0.0022718403 0.0008289307 0.001171982 -515.5286 0 Loop time of 0.502892 on 1 procs for 406 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.528520535 -515.528600161 -515.528600161 Force two-norm initial, final = 0.190284 3.77518e-06 Force max component initial, final = 0.181412 1.79541e-06 Final line search alpha, max atom move = 1 1.79541e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42669 | 0.42669 | 0.42669 | 0.0 | 84.85 Neigh | 0.020144 | 0.020144 | 0.020144 | 0.0 | 4.01 Comm | 0.014423 | 0.014423 | 0.014423 | 0.0 | 2.87 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.09 Other | | 0.04112 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 32 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541800 -515.54434 -515.54434 -42.189948 288.52847 -109.69972 -305.39859 -515.54434 0 1541900 -515.54481 -515.54481 -9.415784 -14.17825 -7.6134231 -6.4556793 -515.54481 0 1542000 -515.54481 -515.54481 0.90511031 -1.8614687 1.4244548 3.1523448 -515.54481 0 1542100 -515.54481 -515.54481 0.49979366 0.71670106 -0.20829974 0.99097965 -515.54481 0 1542200 -515.54481 -515.54481 0.13637496 0.71380244 -0.12601887 -0.17865868 -515.54481 0 1542300 -515.54481 -515.54481 0.043737585 0.080999557 0.024262071 0.025951127 -515.54481 0 1542302 -515.54481 -515.54481 0.048232561 0.021190896 0.14839163 -0.024884847 -515.54481 0 Loop time of 0.596228 on 1 procs for 502 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.544342204 -515.544814787 -515.544814787 Force two-norm initial, final = 0.354424 0.000122646 Force max component initial, final = 0.241373 0.000117279 Final line search alpha, max atom move = 1 0.000117279 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5128 | 0.5128 | 0.5128 | 0.0 | 86.01 Neigh | 0.018187 | 0.018187 | 0.018187 | 0.0 | 3.05 Comm | 0.0166 | 0.0166 | 0.0166 | 0.0 | 2.78 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.08 Other | | 0.04809 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542302 -515.57545 -515.57545 -170.30498 238.54899 -191.86521 -557.59871 -515.57545 0 1542400 -515.57645 -515.57645 -4.4053891 -3.1514691 -26.378345 16.313647 -515.57645 0 1542500 -515.57648 -515.57648 3.4363882 7.1444278 0.75590444 2.4088325 -515.57648 0 1542600 -515.57648 -515.57648 -0.033766656 -0.17070682 -0.036066085 0.10547294 -515.57648 0 1542700 -515.57648 -515.57648 -0.0068019096 0.0056418135 0.00058073167 -0.026628274 -515.57648 0 1542800 -515.57648 -515.57648 -5.0396265e-05 -2.7671938e-05 -5.629447e-05 -6.7222387e-05 -515.57648 0 1542806 -515.57648 -515.57648 -7.5059867e-06 -0.00019405582 0.00023036366 -5.8825803e-05 -515.57648 0 Loop time of 0.650699 on 1 procs for 504 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.57544665 -515.576478904 -515.576478904 Force two-norm initial, final = 0.519712 2.51793e-07 Force max component initial, final = 0.44067 1.82034e-07 Final line search alpha, max atom move = 1 1.82034e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50857 | 0.50857 | 0.50857 | 0.0 | 78.16 Neigh | 0.07273 | 0.07273 | 0.07273 | 0.0 | 11.18 Comm | 0.020697 | 0.020697 | 0.020697 | 0.0 | 3.18 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.08 Other | | 0.04806 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 127 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542806 -515.61897 -515.61897 -85.172562 456.73423 -200.9105 -511.34141 -515.61897 0 1542900 -515.62019 -515.62019 -18.555008 -6.527019 -27.646539 -21.491465 -515.62019 0 1543000 -515.6202 -515.6202 -1.2717014 -2.1383028 -0.37419826 -1.3026031 -515.6202 0 1543100 -515.6202 -515.6202 -0.34728049 0.0047002211 -1.016587 -0.02995465 -515.6202 0 1543200 -515.6202 -515.6202 -0.86313912 -0.93727269 -0.79724527 -0.85489938 -515.6202 0 1543300 -515.6202 -515.6202 -0.0048060217 0.012172056 -0.068264677 0.041674556 -515.6202 0 1543400 -515.6202 -515.6202 0.19558244 0.23324872 0.15437092 0.19912768 -515.6202 0 1543409 -515.6202 -515.6202 0.023641498 0.068540971 0.018962388 -0.016578866 -515.6202 0 Loop time of 0.717841 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.61896925 -515.620196213 -515.620196213 Force two-norm initial, final = 0.58418 9.12119e-05 Force max component initial, final = 0.404045 5.41419e-05 Final line search alpha, max atom move = 1 5.41419e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.616 | 0.616 | 0.616 | 0.0 | 85.81 Neigh | 0.024005 | 0.024005 | 0.024005 | 0.0 | 3.34 Comm | 0.019926 | 0.019926 | 0.019926 | 0.0 | 2.78 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.08 Other | | 0.05719 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543409 -515.66958 -515.66958 -132.92657 403.80024 -238.57628 -564.00368 -515.66958 0 1543500 -515.67112 -515.67112 -41.950808 -31.329978 -51.618679 -42.903769 -515.67112 0 1543600 -515.67114 -515.67114 5.2517537 5.1631482 6.5066013 4.0855117 -515.67114 0 1543700 -515.67114 -515.67114 2.1932771 2.7803388 2.3529819 1.4465105 -515.67114 0 1543800 -515.67114 -515.67114 0.099433141 0.1430866 0.10398821 0.051224608 -515.67114 0 1543900 -515.67114 -515.67114 0.011133615 0.00096012912 0.040956618 -0.0085159018 -515.67114 0 Loop time of 0.618996 on 1 procs for 491 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.669577005 -515.671141539 -515.671141539 Force two-norm initial, final = 0.60315 5.89862e-05 Force max component initial, final = 0.445604 3.23556e-05 Final line search alpha, max atom move = 1 3.23556e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51545 | 0.51545 | 0.51545 | 0.0 | 83.27 Neigh | 0.036271 | 0.036271 | 0.036271 | 0.0 | 5.86 Comm | 0.017934 | 0.017934 | 0.017934 | 0.0 | 2.90 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.08 Other | | 0.04876 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543900 -515.72211 -515.72211 -114.08087 467.7174 -263.22335 -546.73665 -515.72211 0 1544000 -515.72355 -515.72355 7.3952558 -7.5721428 8.9002777 20.857633 -515.72355 0 1544100 -515.72356 -515.72356 4.1268646 2.494376 3.5775654 6.3086525 -515.72356 0 1544200 -515.72356 -515.72356 1.3264022 0.38161674 0.38756362 3.2100264 -515.72356 0 1544300 -515.72356 -515.72356 -0.26861868 0.73801708 0.59401692 -2.13789 -515.72356 0 1544400 -515.72356 -515.72356 -0.3432694 -1.4346577 -1.4339461 1.8387956 -515.72356 0 1544500 -515.72356 -515.72356 -0.61768214 -0.54288058 -0.52785364 -0.78231219 -515.72356 0 1544600 -515.72356 -515.72356 0.00054932224 0.0020210491 0.0037933292 -0.0041664116 -515.72356 0 1544700 -515.72356 -515.72356 -8.9689813e-06 -3.5434022e-05 -3.9333622e-07 8.9204146e-06 -515.72356 0 1544800 -515.72356 -515.72356 2.3234704e-06 -1.0463863e-05 -2.5467086e-06 1.9980982e-05 -515.72356 0 1544900 -515.72356 -515.72356 -1.8546838e-07 -9.5567772e-08 -3.5608978e-07 -1.0474758e-07 -515.72356 0 1545000 -515.72356 -515.72356 7.2854633e-08 -6.8755808e-08 1.550498e-07 1.3226991e-07 -515.72356 0 1545019 -515.72356 -515.72356 -4.7161302e-08 2.0227897e-08 -7.5625728e-08 -8.6086075e-08 -515.72356 0 Loop time of 1.31479 on 1 procs for 1119 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.722114495 -515.723564252 -515.723564252 Force two-norm initial, final = 0.626414 9.45617e-11 Force max component initial, final = 0.431884 6.80108e-11 Final line search alpha, max atom move = 1 6.80108e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1355 | 1.1355 | 1.1355 | 0.0 | 86.37 Neigh | 0.036829 | 0.036829 | 0.036829 | 0.0 | 2.80 Comm | 0.036179 | 0.036179 | 0.036179 | 0.0 | 2.75 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.08 Other | | 0.1049 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545019 -515.76754 -515.76754 -89.166277 502.97188 -300.09347 -470.37725 -515.76754 0 1545100 -515.76861 -515.76861 -12.189706 -18.348805 -2.6518698 -15.568441 -515.76861 0 1545200 -515.76862 -515.76862 -0.4962617 -1.1832847 -1.4402754 1.134775 -515.76862 0 1545300 -515.76863 -515.76863 1.9308291 0.73327504 2.5704602 2.4887522 -515.76863 0 1545400 -515.76863 -515.76863 -0.21848977 -0.4564925 -0.33392628 0.13494947 -515.76863 0 1545500 -515.76863 -515.76863 0.0043174613 -0.00034299895 0.0020019039 0.011293479 -515.76863 0 1545600 -515.76863 -515.76863 0.0066117294 0.0041795019 0.005483962 0.010171724 -515.76863 0 1545664 -515.76863 -515.76863 0.00042672096 0.0015600612 0.00040011204 -0.00068001033 -515.76863 0 Loop time of 0.762249 on 1 procs for 645 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.767541013 -515.768625809 -515.768625809 Force two-norm initial, final = 0.608267 1.41393e-06 Force max component initial, final = 0.397249 1.23166e-06 Final line search alpha, max atom move = 1 1.23166e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64963 | 0.64963 | 0.64963 | 0.0 | 85.22 Neigh | 0.029946 | 0.029946 | 0.029946 | 0.0 | 3.93 Comm | 0.021335 | 0.021335 | 0.021335 | 0.0 | 2.80 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.09 Other | | 0.06058 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545664 -515.79647 -515.79647 -73.99203 426.65866 -349.35423 -299.28052 -515.79647 0 1545700 -515.79691 -515.79691 -33.311034 -28.776691 -40.643102 -30.513311 -515.79691 0 1545800 -515.79695 -515.79695 0.052394189 -5.886319 1.6432437 4.4002579 -515.79695 0 1545900 -515.79695 -515.79695 0.60387219 1.0541828 1.1771508 -0.41971698 -515.79695 0 1546000 -515.79695 -515.79695 -1.0395664 -1.47584 -0.87806463 -0.76479453 -515.79695 0 1546100 -515.79696 -515.79696 -0.14520094 -0.54331548 0.3225053 -0.21479262 -515.79696 0 1546200 -515.79696 -515.79696 -0.036789474 -0.00034212695 -0.058927002 -0.051099294 -515.79696 0 1546300 -515.79696 -515.79696 -0.028500031 -0.089846643 -0.079752245 0.084098795 -515.79696 0 1546400 -515.79696 -515.79696 0.00010151378 0.00084763918 0.001833344 -0.0023764419 -515.79696 0 1546500 -515.79696 -515.79696 3.7141304e-05 2.5832284e-05 5.9904446e-05 2.5687183e-05 -515.79696 0 1546516 -515.79696 -515.79696 -2.6083993e-06 -4.038049e-06 -3.6540282e-06 -1.3312081e-07 -515.79696 0 Loop time of 0.986679 on 1 procs for 852 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.796467209 -515.796955203 -515.796955203 Force two-norm initial, final = 0.502846 4.36213e-09 Force max component initial, final = 0.336934 3.18784e-09 Final line search alpha, max atom move = 1 3.18784e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85274 | 0.85274 | 0.85274 | 0.0 | 86.43 Neigh | 0.027494 | 0.027494 | 0.027494 | 0.0 | 2.79 Comm | 0.027098 | 0.027098 | 0.027098 | 0.0 | 2.75 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.08 Other | | 0.07837 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546516 -515.79949 -515.79949 23.258244 392.00461 -324.281 2.0511292 -515.79949 0 1546600 -515.79956 -515.79956 0.78826957 0.74374862 0.6550523 0.96600778 -515.79956 0 1546700 -515.79956 -515.79956 0.4227396 0.22989864 0.59293635 0.44538383 -515.79956 0 1546800 -515.79956 -515.79956 0.30270899 -0.022256648 0.876519 0.053864609 -515.79956 0 1546900 -515.79956 -515.79956 -0.0099652928 0.043480882 0.11443365 -0.18781041 -515.79956 0 1547000 -515.79956 -515.79956 0.0046110092 0.0049138381 -0.0014148167 0.010334006 -515.79956 0 1547100 -515.79956 -515.79956 6.2622954e-07 -1.2826685e-05 1.1314436e-05 3.3909377e-06 -515.79956 0 1547190 -515.79956 -515.79956 -1.3573117e-07 -2.0618215e-07 -8.0764501e-08 -1.2024685e-07 -515.79956 0 Loop time of 0.77056 on 1 procs for 674 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.799486016 -515.799563603 -515.799563603 Force two-norm initial, final = 0.402418 2.05867e-10 Force max component initial, final = 0.30954 1.62779e-10 Final line search alpha, max atom move = 1 1.62779e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68305 | 0.68305 | 0.68305 | 0.0 | 88.64 Neigh | 0.0037689 | 0.0037689 | 0.0037689 | 0.0 | 0.49 Comm | 0.020467 | 0.020467 | 0.020467 | 0.0 | 2.66 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.09 Other | | 0.06249 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547190 -515.76997 -515.76997 45.952023 140.6811 -344.83565 342.01062 -515.76997 0 1547200 -515.77039 -515.77039 -32.126594 -59.989256 10.333405 -46.723929 -515.77039 0 1547300 -515.77052 -515.77052 9.0812083 13.287622 11.727212 2.228791 -515.77052 0 1547400 -515.77053 -515.77053 3.2546454 0.73291206 3.7763252 5.254699 -515.77053 0 1547500 -515.77053 -515.77053 0.34371671 0.34953154 1.344025 -0.66240645 -515.77053 0 1547600 -515.77053 -515.77053 0.0082058611 -0.0022085623 0.025577694 0.0012484514 -515.77053 0 1547700 -515.77053 -515.77053 -0.0042726739 -0.00040922725 -0.020525034 0.0081162396 -515.77053 0 1547800 -515.77053 -515.77053 -0.0056755496 -0.005027335 -0.0016620079 -0.010337306 -515.77053 0 1547900 -515.77053 -515.77053 0.0025967483 0.0012867562 0.0038296756 0.0026738131 -515.77053 0 1548000 -515.77053 -515.77053 -9.1751367e-07 1.7237126e-05 -9.8336986e-06 -1.0155968e-05 -515.77053 0 1548100 -515.77053 -515.77053 -8.2898186e-09 -4.0148098e-09 -2.2755928e-08 1.9012824e-09 -515.77053 0 1548200 -515.77053 -515.77053 2.405692e-09 3.2167807e-09 1.2928806e-09 2.7074148e-09 -515.77053 0 1548277 -515.77053 -515.77053 -5.1287876e-10 2.0888975e-09 1.4439597e-09 -5.0714935e-09 -515.77053 0 Loop time of 1.28519 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.769974719 -515.770528765 -515.770528765 Force two-norm initial, final = 0.4111 5.14359e-12 Force max component initial, final = 0.272297 4.00426e-12 Final line search alpha, max atom move = 1 4.00426e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1211 | 1.1211 | 1.1211 | 0.0 | 87.23 Neigh | 0.02459 | 0.02459 | 0.02459 | 0.0 | 1.91 Comm | 0.034694 | 0.034694 | 0.034694 | 0.0 | 2.70 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.09 Other | | 0.1035 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548277 -515.70772 -515.70772 170.04274 71.971815 -347.11657 785.27296 -515.70772 0 1548300 -515.70973 -515.70973 31.822436 13.183484 45.467267 36.816559 -515.70973 0 1548400 -515.70999 -515.70999 -9.113113 -10.876539 -6.9392394 -9.5235603 -515.70999 0 1548500 -515.70999 -515.70999 0.28587832 -0.028148389 2.5492925 -1.6635091 -515.70999 0 1548600 -515.70999 -515.70999 -1.6401643 -2.082258 -0.61046889 -2.2277661 -515.70999 0 1548699 -515.70999 -515.70999 -0.014777419 0.045719642 0.02928892 -0.11934082 -515.70999 0 Loop time of 0.524667 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.707715369 -515.7099894 -515.7099894 Force two-norm initial, final = 0.710233 0.000117599 Force max component initial, final = 0.620131 9.42283e-05 Final line search alpha, max atom move = 1 9.42283e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43483 | 0.43483 | 0.43483 | 0.0 | 82.88 Neigh | 0.032678 | 0.032678 | 0.032678 | 0.0 | 6.23 Comm | 0.01557 | 0.01557 | 0.01557 | 0.0 | 2.97 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.08 Other | | 0.04108 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548699 -515.61873 -515.61873 218.0452 -28.904789 -309.33747 992.37786 -515.61873 0 1548700 -515.61893 -515.61893 -256.40245 -232.59112 -260.00058 -276.61566 -515.61893 0 1548800 -515.62312 -515.62312 6.1783117 2.1297585 -0.21705272 16.622229 -515.62312 0 1548900 -515.62313 -515.62313 -2.7037945 -1.8781585 -4.4114851 -1.8217398 -515.62313 0 1549000 -515.62313 -515.62313 -2.5760722 -4.4807713 -2.4560352 -0.79141 -515.62313 0 1549100 -515.62313 -515.62313 -0.38824735 0.10055191 -0.70581595 -0.559478 -515.62313 0 1549200 -515.62313 -515.62313 -0.079558609 -0.11326366 -0.023413427 -0.10199874 -515.62313 0 1549300 -515.62313 -515.62313 -0.16327299 -0.31205061 -0.091861489 -0.085906863 -515.62313 0 1549397 -515.62313 -515.62313 0.0056480649 -0.011502406 0.0093456891 0.019100911 -515.62313 0 Loop time of 0.864375 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.618727631 -515.623129277 -515.623129277 Force two-norm initial, final = 0.872908 3.19933e-05 Force max component initial, final = 0.783841 1.50842e-05 Final line search alpha, max atom move = 1 1.50842e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72779 | 0.72779 | 0.72779 | 0.0 | 84.20 Neigh | 0.039986 | 0.039986 | 0.039986 | 0.0 | 4.63 Comm | 0.025149 | 0.025149 | 0.025149 | 0.0 | 2.91 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.08 Other | | 0.0706 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549397 -515.51308 -515.51308 320.64309 -108.47901 -246.03866 1316.4469 -515.51308 0 1549400 -515.51467 -515.51467 476.05671 -255.70628 -374.36387 2058.2403 -515.51467 0 1549500 -515.51976 -515.51976 -92.018439 -19.757336 -184.29768 -72.000301 -515.51976 0 1549600 -515.51992 -515.51992 -4.2022406 -5.773845 -8.6176252 1.7847483 -515.51992 0 1549700 -515.51992 -515.51992 -2.9335445 -2.7728893 -5.3851064 -0.64263767 -515.51992 0 1549800 -515.51992 -515.51992 0.23174556 0.050268112 0.48265088 0.16231769 -515.51992 0 1549900 -515.51992 -515.51992 -0.034167508 -0.12813924 0.11259406 -0.086957348 -515.51992 0 1550000 -515.51992 -515.51992 0.00070136735 0.0075211765 0.016521705 -0.021938779 -515.51992 0 1550100 -515.51992 -515.51992 0.0040917378 0.0076009389 0.0030937812 0.0015804933 -515.51992 0 1550166 -515.51992 -515.51992 -0.00025340577 -0.00020347071 -0.00029153423 -0.00026521237 -515.51992 0 Loop time of 0.9685 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.513079651 -515.519919423 -515.519919423 Force two-norm initial, final = 1.12485 3.72835e-07 Force max component initial, final = 1.04009 2.30423e-07 Final line search alpha, max atom move = 1 2.30423e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79954 | 0.79954 | 0.79954 | 0.0 | 82.55 Neigh | 0.062407 | 0.062407 | 0.062407 | 0.0 | 6.44 Comm | 0.02918 | 0.02918 | 0.02918 | 0.0 | 3.01 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.08 Other | | 0.07646 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550166 -515.40188 -515.40188 437.75732 -127.95224 -121.42665 1562.6509 -515.40188 0 1550200 -515.40989 -515.40989 -39.349497 -43.288278 -37.339273 -37.420941 -515.40989 0 1550300 -515.4107 -515.4107 8.2995209 20.445256 30.700224 -26.246917 -515.4107 0 1550400 -515.41071 -515.41071 4.1393636 5.9588395 2.3572381 4.1020132 -515.41071 0 1550500 -515.41071 -515.41071 -0.32486381 -1.2700859 0.56081424 -0.26531978 -515.41071 0 1550600 -515.41071 -515.41071 -0.14841906 -0.10486814 -0.13737968 -0.20300935 -515.41071 0 1550700 -515.41071 -515.41071 0.0096389533 -0.011347802 0.023065012 0.01719965 -515.41071 0 1550731 -515.41071 -515.41071 -0.0056008726 -0.01022537 -0.00116583 -0.005411418 -515.41071 0 Loop time of 0.690461 on 1 procs for 565 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.401879252 -515.410714922 -515.410714922 Force two-norm initial, final = 1.31246 2.54383e-05 Force max component initial, final = 1.23503 8.08648e-06 Final line search alpha, max atom move = 1 8.08648e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57682 | 0.57682 | 0.57682 | 0.0 | 83.54 Neigh | 0.037463 | 0.037463 | 0.037463 | 0.0 | 5.43 Comm | 0.020366 | 0.020366 | 0.020366 | 0.0 | 2.95 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.08 Other | | 0.0551 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25164 ave 25164 max 25164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25164 Ave neighs/atom = 216.931 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550731 -515.29337 -515.29337 416.34943 -217.04602 -88.550415 1554.6447 -515.29337 0 1550800 -515.30185 -515.30185 -4.2821556 -3.3012448 -0.91820668 -8.6270153 -515.30185 0 1550900 -515.30188 -515.30188 0.5759759 -0.26073691 0.50187055 1.486794 -515.30188 0 1551000 -515.30188 -515.30188 0.55648733 2.0113593 -0.20203021 -0.13986714 -515.30188 0 1551100 -515.30188 -515.30188 -0.10435715 0.14330401 0.88323134 -1.3396068 -515.30188 0 1551200 -515.30188 -515.30188 0.041561774 0.02896529 0.08430604 0.011413992 -515.30188 0 1551300 -515.30188 -515.30188 0.0031781214 0.0038589953 0.0020527173 0.0036226517 -515.30188 0 1551400 -515.30188 -515.30188 0.00027553787 -2.1648963e-05 0.00034194384 0.00050631872 -515.30188 0 1551500 -515.30188 -515.30188 8.8370548e-11 5.0241531e-08 -1.9376493e-07 1.4378851e-07 -515.30188 0 1551583 -515.30188 -515.30188 4.6195705e-08 6.9322829e-08 -1.6790616e-11 6.9281077e-08 -515.30188 0 Loop time of 1.02783 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.293365041 -515.301879976 -515.301879976 Force two-norm initial, final = 1.31591 7.89223e-11 Force max component initial, final = 1.22924 5.48425e-11 Final line search alpha, max atom move = 1 5.48425e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87915 | 0.87915 | 0.87915 | 0.0 | 85.53 Neigh | 0.033131 | 0.033131 | 0.033131 | 0.0 | 3.22 Comm | 0.029673 | 0.029673 | 0.029673 | 0.0 | 2.89 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.08 Other | | 0.08483 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551583 -515.19033 -515.19033 448.98553 -134.69886 -72.249306 1553.9048 -515.19033 0 1551600 -515.19756 -515.19756 -27.878006 15.031688 -20.98477 -77.680937 -515.19756 0 1551700 -515.19863 -515.19863 -32.578423 -27.921931 -65.659509 -4.1538286 -515.19863 0 1551800 -515.19864 -515.19864 0.92886279 -0.11198032 0.46236409 2.4362046 -515.19864 0 1551900 -515.19864 -515.19864 -0.27663807 -0.14605825 -0.038270799 -0.64558515 -515.19864 0 1552000 -515.19864 -515.19864 0.64455625 0.88317514 0.60820586 0.44228774 -515.19864 0 1552100 -515.19864 -515.19864 -0.023980988 -0.067351947 -0.022650187 0.018059168 -515.19864 0 1552200 -515.19864 -515.19864 -0.014219926 -0.075036256 0.13141021 -0.099033734 -515.19864 0 1552300 -515.19864 -515.19864 -0.14785906 -0.16482272 -0.13579405 -0.14296042 -515.19864 0 1552400 -515.19864 -515.19864 2.657215e-06 -4.0110831e-05 4.9182686e-05 -1.1002104e-06 -515.19864 0 1552500 -515.19864 -515.19864 8.5293408e-07 -5.6767632e-07 3.2879029e-06 -1.6142433e-07 -515.19864 0 1552600 -515.19864 -515.19864 -2.2050602e-08 1.9656417e-09 -6.9729196e-08 1.6117489e-09 -515.19864 0 1552611 -515.19864 -515.19864 -1.4405721e-09 1.2906378e-08 -1.0662942e-08 -6.5651525e-09 -515.19864 0 Loop time of 1.25856 on 1 procs for 1028 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.190325133 -515.198644058 -515.198644058 Force two-norm initial, final = 1.30684 1.57422e-11 Force max component initial, final = 1.22911 1.0214e-11 Final line search alpha, max atom move = 1 1.0214e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0703 | 1.0703 | 1.0703 | 0.0 | 85.04 Neigh | 0.046707 | 0.046707 | 0.046707 | 0.0 | 3.71 Comm | 0.036524 | 0.036524 | 0.036524 | 0.0 | 2.90 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.08 Other | | 0.1038 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552611 -515.09948 -515.09948 473.55303 -117.12513 -0.43759456 1538.2218 -515.09948 0 1552700 -515.10699 -515.10699 -18.100654 -13.256028 -12.701025 -28.344908 -515.10699 0 1552800 -515.10705 -515.10705 0.36523393 1.5944111 0.74509977 -1.2438091 -515.10705 0 1552900 -515.10706 -515.10706 -1.4998956 -2.5068267 -0.40838964 -1.5844703 -515.10706 0 1553000 -515.10706 -515.10706 0.040772086 0.84278787 -1.3636546 0.64318295 -515.10706 0 1553084 -515.10706 -515.10706 0.023186406 0.0097088486 0.054949111 0.0049012574 -515.10706 0 Loop time of 0.624918 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.099482796 -515.107055235 -515.107055235 Force two-norm initial, final = 1.28576 5.33142e-05 Force max component initial, final = 1.21719 4.34978e-05 Final line search alpha, max atom move = 1 4.34978e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4919 | 0.4919 | 0.4919 | 0.0 | 78.71 Neigh | 0.063458 | 0.063458 | 0.063458 | 0.0 | 10.15 Comm | 0.0198 | 0.0198 | 0.0198 | 0.0 | 3.17 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.08 Other | | 0.04918 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553084 -515.02214 -515.02214 337.6807 -262.07416 -82.087412 1357.2037 -515.02214 0 1553100 -515.02711 -515.02711 40.671367 31.460457 23.541151 67.012493 -515.02711 0 1553200 -515.02784 -515.02784 -1.6565692 8.542765 -13.949576 0.43710356 -515.02784 0 1553300 -515.02785 -515.02785 -1.1197911 -5.0916299 -4.9253274 6.6575841 -515.02785 0 1553400 -515.02785 -515.02785 0.12943215 -0.66646645 0.42328694 0.63147595 -515.02785 0 1553500 -515.02785 -515.02785 0.058629471 0.39881656 0.2311879 -0.45411605 -515.02785 0 1553600 -515.02785 -515.02785 -0.010504043 -0.020495154 -0.007921633 -0.0030953422 -515.02785 0 1553700 -515.02785 -515.02785 -0.0062651208 -0.00092935409 -0.011145578 -0.0067204301 -515.02785 0 1553800 -515.02785 -515.02785 0.00072448601 -0.0050865412 0.0011042653 0.0061557339 -515.02785 0 1553806 -515.02785 -515.02785 3.8222033e-05 -0.0014376654 0.0016293487 -7.7017256e-05 -515.02785 0 Loop time of 0.894313 on 1 procs for 722 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.022140028 -515.027849921 -515.027849921 Force two-norm initial, final = 1.15167 1.78894e-06 Force max component initial, final = 1.07438 1.29017e-06 Final line search alpha, max atom move = 1 1.29017e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75768 | 0.75768 | 0.75768 | 0.0 | 84.72 Neigh | 0.034639 | 0.034639 | 0.034639 | 0.0 | 3.87 Comm | 0.026306 | 0.026306 | 0.026306 | 0.0 | 2.94 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.08 Other | | 0.07478 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25028 ave 25028 max 25028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25028 Ave neighs/atom = 215.759 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553806 -514.95607 -514.95607 285.46908 -300.51992 -44.522702 1201.4499 -514.95607 0 1553900 -514.96023 -514.96023 -3.2431254 22.31614 -34.595627 2.5501111 -514.96023 0 1554000 -514.96026 -514.96026 2.6520757 3.042685 2.4295942 2.4839478 -514.96026 0 1554100 -514.96026 -514.96026 1.4619626 0.44180963 3.2274196 0.71665866 -514.96026 0 1554200 -514.96026 -514.96026 0.08043615 0.09167688 0.10794999 0.041681579 -514.96026 0 1554270 -514.96026 -514.96026 -0.011131685 -0.011717538 -0.011616346 -0.010061172 -514.96026 0 Loop time of 0.596201 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.956073377 -514.960258282 -514.960258282 Force two-norm initial, final = 1.02745 3.65617e-05 Force max component initial, final = 0.95135 9.28157e-06 Final line search alpha, max atom move = 1 9.28157e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47517 | 0.47517 | 0.47517 | 0.0 | 79.70 Neigh | 0.055004 | 0.055004 | 0.055004 | 0.0 | 9.23 Comm | 0.018781 | 0.018781 | 0.018781 | 0.0 | 3.15 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.08 Other | | 0.04665 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554270 -514.90197 -514.90197 213.23909 -248.20736 -65.775132 953.69976 -514.90197 0 1554300 -514.90463 -514.90463 4.6967818 -9.4936115 -7.4618426 31.045799 -514.90463 0 1554400 -514.90473 -514.90473 -2.7440068 3.201757 -8.435235 -2.9985425 -514.90473 0 1554500 -514.90473 -514.90473 -0.40226465 0.22174072 -2.2259741 0.7974394 -514.90473 0 1554600 -514.90473 -514.90473 -0.3622931 0.10457573 -1.4490389 0.25758382 -514.90473 0 1554700 -514.90473 -514.90473 -0.044854467 0.011128942 -0.17226591 0.026573568 -514.90473 0 1554800 -514.90473 -514.90473 0.029337755 0.059518631 0.030384997 -0.0018903635 -514.90473 0 1554900 -514.90473 -514.90473 -0.01191748 -0.010505428 -0.013950981 -0.011296032 -514.90473 0 1555000 -514.90473 -514.90473 -4.8966162e-06 3.6205972e-05 3.8736384e-05 -8.9632205e-05 -514.90473 0 1555100 -514.90473 -514.90473 -8.7706222e-08 -9.5741241e-08 3.2566613e-08 -1.9994404e-07 -514.90473 0 1555142 -514.90473 -514.90473 -3.3822173e-09 -5.8473099e-09 -3.8668996e-09 -4.3244254e-10 -514.90473 0 Loop time of 1.01929 on 1 procs for 872 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.901968937 -514.904730897 -514.904730897 Force two-norm initial, final = 0.821509 1.61898e-11 Force max component initial, final = 0.75534 4.63233e-12 Final line search alpha, max atom move = 1 4.63233e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86956 | 0.86956 | 0.86956 | 0.0 | 85.31 Neigh | 0.034768 | 0.034768 | 0.034768 | 0.0 | 3.41 Comm | 0.029743 | 0.029743 | 0.029743 | 0.0 | 2.92 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.08 Other | | 0.08423 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4967 ave 4967 max 4967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555142 -514.8596 -514.8596 133.28671 -210.86526 -93.19697 703.92237 -514.8596 0 1555200 -514.86117 -514.86117 15.035608 -30.896332 38.44751 37.555647 -514.86117 0 1555300 -514.86121 -514.86121 -7.033299 -12.72423 2.1843456 -10.560013 -514.86121 0 1555400 -514.86121 -514.86121 4.0492637 5.7154354 3.3885237 3.0438319 -514.86121 0 1555500 -514.86121 -514.86121 -0.41610689 -0.43493924 -0.18823698 -0.62514445 -514.86121 0 1555600 -514.86121 -514.86121 -0.013852943 -0.015425493 -0.0095069294 -0.016626405 -514.86121 0 1555672 -514.86121 -514.86121 0.0020653268 0.002577207 -0.0053905778 0.0090093512 -514.86121 0 Loop time of 0.623346 on 1 procs for 530 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.859596243 -514.861207191 -514.861207191 Force two-norm initial, final = 0.617777 8.66992e-06 Force max component initial, final = 0.557606 7.13612e-06 Final line search alpha, max atom move = 1 7.13612e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50887 | 0.50887 | 0.50887 | 0.0 | 81.64 Neigh | 0.044618 | 0.044618 | 0.044618 | 0.0 | 7.16 Comm | 0.019008 | 0.019008 | 0.019008 | 0.0 | 3.05 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.08 Other | | 0.05023 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555672 -514.82909 -514.82909 104.41522 -131.21068 -71.081591 515.53793 -514.82909 0 1555700 -514.82988 -514.82988 -10.730289 -3.4839117 17.967502 -46.674458 -514.82988 0 1555800 -514.82994 -514.82994 1.0028593 -3.7544147 0.41171993 6.3512726 -514.82994 0 1555900 -514.82994 -514.82994 0.2861731 0.19896985 0.43785604 0.2216934 -514.82994 0 1556000 -514.82994 -514.82994 6.5736707e-05 0.00091480669 0.0020431289 -0.0027607254 -514.82994 0 1556100 -514.82994 -514.82994 2.1837254e-08 -1.0603192e-08 -5.0409361e-08 1.2652431e-07 -514.82994 0 1556200 -514.82994 -514.82994 1.0534558e-08 9.9868321e-10 2.450196e-08 6.1030307e-09 -514.82994 0 1556300 -514.82994 -514.82994 -7.2035486e-09 -1.2669088e-08 -5.1082927e-09 -3.833265e-09 -514.82994 0 1556335 -514.82994 -514.82994 3.7321611e-09 -3.0675837e-09 7.3582353e-09 6.9058316e-09 -514.82994 0 Loop time of 0.767246 on 1 procs for 663 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.82909497 -514.82994268 -514.82994268 Force two-norm initial, final = 0.447384 8.6791e-12 Force max component initial, final = 0.408427 5.83005e-12 Final line search alpha, max atom move = 1 5.83005e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66106 | 0.66106 | 0.66106 | 0.0 | 86.16 Neigh | 0.017674 | 0.017674 | 0.017674 | 0.0 | 2.30 Comm | 0.022236 | 0.022236 | 0.022236 | 0.0 | 2.90 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.09 Other | | 0.06541 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556335 -514.81105 -514.81105 62.020149 -59.437637 -59.437672 304.93576 -514.81105 0 1556400 -514.81135 -514.81135 -3.8947573 -2.5434674 2.6875068 -11.828311 -514.81135 0 1556500 -514.81135 -514.81135 0.089131461 0.57494018 0.09935103 -0.40689682 -514.81135 0 1556600 -514.81135 -514.81135 -0.0063249458 -0.03722323 0.029490587 -0.011242195 -514.81135 0 1556678 -514.81135 -514.81135 -0.010451754 -0.016075834 -0.0059423631 -0.0093370648 -514.81135 0 Loop time of 0.428925 on 1 procs for 343 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.811049766 -514.811354581 -514.811354581 Force two-norm initial, final = 0.264084 1.6337e-05 Force max component initial, final = 0.241602 1.27379e-05 Final line search alpha, max atom move = 1 1.27379e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35664 | 0.35664 | 0.35664 | 0.0 | 83.15 Neigh | 0.022349 | 0.022349 | 0.022349 | 0.0 | 5.21 Comm | 0.013019 | 0.013019 | 0.013019 | 0.0 | 3.04 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.08 Other | | 0.03649 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556678 -514.80554 -514.80554 18.335576 11.298408 -49.020676 92.728996 -514.80554 0 1556700 -514.80558 -514.80558 1.6180421 4.3990999 -7.4957052 7.9507315 -514.80558 0 1556800 -514.80558 -514.80558 1.2644992 1.9942573 0.14755584 1.6516845 -514.80558 0 1556900 -514.80558 -514.80558 -0.011478453 -0.0019058385 -0.046312166 0.013782646 -514.80558 0 1557000 -514.80558 -514.80558 -0.0069311384 -0.041729968 0.003803431 0.017133122 -514.80558 0 1557100 -514.80558 -514.80558 -2.8171702e-07 8.785593e-06 -1.0000622e-05 3.6987817e-07 -514.80558 0 1557200 -514.80558 -514.80558 2.6686538e-09 6.954961e-09 1.28438e-08 -1.17928e-08 -514.80558 0 1557259 -514.80558 -514.80558 -4.2796298e-09 -1.2614869e-08 2.3233064e-08 -2.3457085e-08 -514.80558 0 Loop time of 0.646786 on 1 procs for 581 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.805542714 -514.805580978 -514.805580978 Force two-norm initial, final = 0.0886661 2.81012e-11 Force max component initial, final = 0.0734737 1.8586e-11 Final line search alpha, max atom move = 1 1.8586e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56543 | 0.56543 | 0.56543 | 0.0 | 87.42 Neigh | 0.0063994 | 0.0063994 | 0.0063994 | 0.0 | 0.99 Comm | 0.018661 | 0.018661 | 0.018661 | 0.0 | 2.89 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.09 Other | | 0.05561 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557259 -514.8126 -514.8126 -24.790642 81.424522 -39.007112 -116.78934 -514.8126 0 1557300 -514.81265 -514.81265 9.3224943 16.655714 1.9518375 9.3599314 -514.81265 0 1557400 -514.81265 -514.81265 -0.86671198 -2.709212 0.55931506 -0.45023902 -514.81265 0 1557500 -514.81265 -514.81265 0.0053799938 -0.12630424 0.027463369 0.11498085 -514.81265 0 1557600 -514.81265 -514.81265 0.029978106 0.081699313 -0.048157218 0.056392222 -514.81265 0 1557700 -514.81265 -514.81265 0.00012906396 0.00033748071 0.00066362561 -0.00061391443 -514.81265 0 1557800 -514.81265 -514.81265 1.0464992e-09 1.154792e-07 3.551096e-08 -1.4785066e-07 -514.81265 0 1557900 -514.81265 -514.81265 3.5603685e-08 -1.4148039e-10 3.4222779e-08 7.2729757e-08 -514.81265 0 1557925 -514.81265 -514.81265 -3.2539657e-09 -1.9579999e-09 -3.7410267e-09 -4.0628704e-09 -514.81265 0 Loop time of 0.7594 on 1 procs for 666 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.812597992 -514.812651641 -514.812651641 Force two-norm initial, final = 0.121822 5.91622e-12 Force max component initial, final = 0.0925395 3.2193e-12 Final line search alpha, max atom move = 1 3.2193e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66389 | 0.66389 | 0.66389 | 0.0 | 87.42 Neigh | 0.0057712 | 0.0057712 | 0.0057712 | 0.0 | 0.76 Comm | 0.021699 | 0.021699 | 0.021699 | 0.0 | 2.86 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.09 Other | | 0.06719 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557925 -514.83216 -514.83216 -65.660183 151.45929 -28.663188 -319.77665 -514.83216 0 1558000 -514.8325 -514.8325 8.8089592 5.1854912 17.236005 4.0053815 -514.8325 0 1558100 -514.83251 -514.83251 0.74885254 0.71331549 1.0998177 0.43342447 -514.83251 0 1558200 -514.83251 -514.83251 0.42029677 0.37275963 0.50555098 0.38257968 -514.83251 0 1558300 -514.83251 -514.83251 -0.88995147 -1.0703687 -0.87379123 -0.72569445 -514.83251 0 1558400 -514.83251 -514.83251 0.00025583902 0.0053565604 -0.0080337641 0.0034447208 -514.83251 0 1558409 -514.83251 -514.83251 -0.00028635437 0.00052956547 0.00047658215 -0.0018652107 -514.83251 0 Loop time of 0.541576 on 1 procs for 484 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.832161785 -514.832505776 -514.832505776 Force two-norm initial, final = 0.294213 2.64347e-06 Force max component initial, final = 0.253373 1.47794e-06 Final line search alpha, max atom move = 1 1.47794e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46517 | 0.46517 | 0.46517 | 0.0 | 85.89 Neigh | 0.015389 | 0.015389 | 0.015389 | 0.0 | 2.84 Comm | 0.01561 | 0.01561 | 0.01561 | 0.0 | 2.88 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.09 Other | | 0.0448 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558409 -514.86408 -514.86408 -102.52306 221.9546 -17.211476 -512.31232 -514.86408 0 1558500 -514.86497 -514.86497 -16.738285 -25.374044 -29.860027 5.0192169 -514.86497 0 1558600 -514.86497 -514.86497 0.24864252 0.81462047 0.010210029 -0.078902929 -514.86497 0 1558700 -514.86497 -514.86497 -0.79689225 -1.0895683 -0.51799893 -0.78310953 -514.86497 0 1558800 -514.86497 -514.86497 -0.0019153052 0.00080662857 -0.0020391111 -0.004513433 -514.86497 0 1558900 -514.86497 -514.86497 -9.5825135e-05 -8.3459279e-05 -0.00018153398 -2.2482148e-05 -514.86497 0 1559000 -514.86497 -514.86497 -4.0431085e-08 -6.3551827e-07 -5.3831734e-07 1.0525423e-06 -514.86497 0 1559096 -514.86497 -514.86497 5.6616055e-09 6.0690106e-09 1.1172571e-08 -2.5676487e-10 -514.86497 0 Loop time of 0.748715 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.864078041 -514.8649682 -514.8649682 Force two-norm initial, final = 0.463657 1.43112e-11 Force max component initial, final = 0.405904 8.85147e-12 Final line search alpha, max atom move = 1 8.85147e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64388 | 0.64388 | 0.64388 | 0.0 | 86.00 Neigh | 0.020046 | 0.020046 | 0.020046 | 0.0 | 2.68 Comm | 0.021715 | 0.021715 | 0.021715 | 0.0 | 2.90 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.09 Other | | 0.0623 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4975 ave 4975 max 4975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559096 -514.90796 -514.90796 -122.61162 310.06667 -3.0121097 -674.88941 -514.90796 0 1559100 -514.90895 -514.90895 697.34919 532.81786 1034.2515 524.97825 -514.90895 0 1559200 -514.90956 -514.90956 7.8623169 21.519166 23.474988 -21.407203 -514.90956 0 1559300 -514.90958 -514.90958 -2.5224276 0.45366807 -4.4859169 -3.535034 -514.90958 0 1559400 -514.90958 -514.90958 -0.57200608 0.22770707 1.3499821 -3.2937074 -514.90958 0 1559500 -514.90958 -514.90958 1.8672128 1.1363009 2.4452704 2.0200672 -514.90958 0 1559600 -514.90958 -514.90958 -0.0061362658 0.013262395 -0.032623971 0.00095277948 -514.90958 0 1559700 -514.90958 -514.90958 0.0017454132 0.0031593593 0.0022941144 -0.00021723405 -514.90958 0 1559800 -514.90958 -514.90958 2.6634811e-05 0.0014003928 -0.0015136268 0.00019313843 -514.90958 0 1559900 -514.90958 -514.90958 -4.9022169e-09 -7.1423066e-09 -1.012955e-09 -6.5513891e-09 -514.90958 0 1560000 -514.90958 -514.90958 2.7372037e-09 3.34265e-09 1.4539137e-09 3.4150474e-09 -514.90958 0 1560026 -514.90958 -514.90958 -1.6809601e-08 -1.3586739e-08 -2.5293216e-08 -1.1548848e-08 -514.90958 0 Loop time of 1.10727 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.907955376 -514.909580715 -514.909580715 Force two-norm initial, final = 0.617299 2.45977e-11 Force max component initial, final = 0.534664 2.00363e-11 Final line search alpha, max atom move = 1 2.00363e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92875 | 0.92875 | 0.92875 | 0.0 | 83.88 Neigh | 0.051167 | 0.051167 | 0.051167 | 0.0 | 4.62 Comm | 0.033401 | 0.033401 | 0.033401 | 0.0 | 3.02 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.09 Other | | 0.09273 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560026 -514.96355 -514.96355 -193.79924 296.67226 9.4585335 -887.52852 -514.96355 0 1560100 -514.96624 -514.96624 -9.4715189 -48.012035 46.300654 -26.703175 -514.96624 0 1560200 -514.96626 -514.96626 4.6790948 1.2266506 8.498895 4.3117388 -514.96626 0 1560300 -514.96626 -514.96626 -0.2784189 1.0422843 -3.5312469 1.6537059 -514.96626 0 1560400 -514.96626 -514.96626 -0.11360128 0.25932701 -0.053851968 -0.54627887 -514.96626 0 1560500 -514.96626 -514.96626 0.0053305528 0.0050948542 0.0078364221 0.003060382 -514.96626 0 1560600 -514.96626 -514.96626 -1.7551565e-05 9.7161833e-06 -2.5706751e-05 -3.6664127e-05 -514.96626 0 1560700 -514.96626 -514.96626 -1.5290079e-07 -5.9962198e-08 -1.4359135e-06 1.0371733e-06 -514.96626 0 1560766 -514.96626 -514.96626 3.3911454e-07 3.5275347e-07 -1.0195034e-07 7.6654051e-07 -514.96626 0 Loop time of 0.821364 on 1 procs for 740 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.963546732 -514.966262304 -514.966262304 Force two-norm initial, final = 0.778232 6.7423e-10 Force max component initial, final = 0.703039 6.07253e-10 Final line search alpha, max atom move = 1 6.07253e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70338 | 0.70338 | 0.70338 | 0.0 | 85.64 Neigh | 0.025163 | 0.025163 | 0.025163 | 0.0 | 3.06 Comm | 0.024074 | 0.024074 | 0.024074 | 0.0 | 2.93 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.09 Other | | 0.06789 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560766 -515.03171 -515.03171 -297.00607 243.83298 21.32702 -1156.1782 -515.03171 0 1560800 -515.03593 -515.03593 -1.883708 19.696571 -11.789749 -13.557946 -515.03593 0 1560900 -515.03609 -515.03609 -0.86664854 -1.0259483 -0.91180831 -0.66218898 -515.03609 0 1561000 -515.03609 -515.03609 0.25732686 0.27541631 0.29614073 0.20042356 -515.03609 0 1561100 -515.03609 -515.03609 -0.25461119 -0.16681975 -0.26887567 -0.32813814 -515.03609 0 1561200 -515.03609 -515.03609 0.0078864826 0.0078688647 0.014409219 0.0013813645 -515.03609 0 1561300 -515.03609 -515.03609 4.6520723e-06 8.8275958e-05 -1.5102943e-05 -5.9216797e-05 -515.03609 0 1561400 -515.03609 -515.03609 -5.0205705e-07 -1.3934965e-06 -9.1080778e-08 -2.159387e-08 -515.03609 0 1561500 -515.03609 -515.03609 -2.8677516e-09 -5.7082669e-09 -1.09745e-08 8.0795117e-09 -515.03609 0 1561595 -515.03609 -515.03609 5.3303569e-09 -9.92445e-09 6.2813937e-09 1.9634127e-08 -515.03609 0 Loop time of 0.954478 on 1 procs for 829 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.031706749 -515.036094638 -515.036094638 Force two-norm initial, final = 0.978554 1.98875e-11 Force max component initial, final = 0.915687 1.55516e-11 Final line search alpha, max atom move = 1 1.55516e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80689 | 0.80689 | 0.80689 | 0.0 | 84.54 Neigh | 0.03769 | 0.03769 | 0.03769 | 0.0 | 3.95 Comm | 0.028742 | 0.028742 | 0.028742 | 0.0 | 3.01 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.09 Other | | 0.08009 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561595 -515.11548 -515.11548 -426.67015 122.09377 31.445996 -1433.5502 -515.11548 0 1561600 -515.11976 -515.11976 146.83208 302.20877 452.85512 -314.56766 -515.11976 0 1561700 -515.122 -515.122 -11.223219 -13.695711 -17.418717 -2.555229 -515.122 0 1561800 -515.12203 -515.12203 -4.8110983 -8.3797237 -3.9068287 -2.1467424 -515.12203 0 1561900 -515.12204 -515.12204 -0.022081657 0.21955786 0.005604158 -0.29140699 -515.12204 0 1562000 -515.12204 -515.12204 0.002624675 0.10270482 -0.069096106 -0.025734686 -515.12204 0 1562100 -515.12204 -515.12204 -0.0028327276 -0.004372103 -0.0031446189 -0.00098146085 -515.12204 0 1562200 -515.12204 -515.12204 4.6931798e-07 -1.5754527e-06 1.9534427e-06 1.0299639e-06 -515.12204 0 1562300 -515.12204 -515.12204 8.6155774e-09 -2.6837528e-08 3.2873262e-08 1.9810999e-08 -515.12204 0 1562357 -515.12204 -515.12204 -1.3032111e-09 -2.0791379e-09 -2.2570629e-09 4.2656761e-10 -515.12204 0 Loop time of 0.922628 on 1 procs for 762 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.115478069 -515.122035037 -515.122035037 Force two-norm initial, final = 1.18737 3.97449e-12 Force max component initial, final = 1.13505 1.7863e-12 Final line search alpha, max atom move = 1 1.7863e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76881 | 0.76881 | 0.76881 | 0.0 | 83.33 Neigh | 0.04979 | 0.04979 | 0.04979 | 0.0 | 5.40 Comm | 0.028071 | 0.028071 | 0.028071 | 0.0 | 3.04 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.08 Other | | 0.07502 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562357 -515.21868 -515.21868 -559.40695 -30.599532 -19.320746 -1628.3006 -515.21868 0 1562400 -515.22666 -515.22666 16.284496 36.877545 -10.022718 21.998661 -515.22666 0 1562500 -515.22708 -515.22708 -0.66766541 -0.6704966 -0.61738346 -0.71511616 -515.22708 0 1562600 -515.22708 -515.22708 0.075282166 0.80840503 -1.1262809 0.54372235 -515.22708 0 1562700 -515.22708 -515.22708 -0.67241195 -1.8313046 0.73057549 -0.91650671 -515.22708 0 1562800 -515.22708 -515.22708 -0.3515271 -1.0162982 -0.20520903 0.16692588 -515.22708 0 1562900 -515.22708 -515.22708 0.029746102 -0.0062240811 0.053637277 0.04182511 -515.22708 0 1563000 -515.22708 -515.22708 0.015185351 -0.015449323 0.066570335 -0.0055649574 -515.22708 0 1563100 -515.22708 -515.22708 5.2748099e-05 -0.0029278777 -0.0014339912 0.0045201132 -515.22708 0 1563200 -515.22708 -515.22708 -1.3401218e-07 1.3940441e-09 -2.80125e-07 -1.2330559e-07 -515.22708 0 1563300 -515.22708 -515.22708 1.0081158e-08 2.6950344e-08 7.5623043e-08 -7.2329915e-08 -515.22708 0 1563304 -515.22708 -515.22708 1.3522276e-08 1.8732788e-08 1.3985388e-08 7.8486521e-09 -515.22708 0 Loop time of 1.10155 on 1 procs for 947 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.218680307 -515.227078971 -515.227078971 Force two-norm initial, final = 1.34354 2.18271e-11 Force max component initial, final = 1.28871 1.4818e-11 Final line search alpha, max atom move = 1 1.4818e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94761 | 0.94761 | 0.94761 | 0.0 | 86.02 Neigh | 0.028169 | 0.028169 | 0.028169 | 0.0 | 2.56 Comm | 0.03198 | 0.03198 | 0.03198 | 0.0 | 2.90 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.08 Other | | 0.09268 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4976 ave 4976 max 4976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563304 -515.34033 -515.34033 -527.29704 33.189748 16.424909 -1631.5058 -515.34033 0 1563400 -515.34924 -515.34924 -50.423503 -113.69939 -36.525893 -1.0452271 -515.34924 0 1563500 -515.34925 -515.34925 1.123987 1.2334952 0.98935608 1.1491096 -515.34925 0 1563600 -515.34925 -515.34925 -0.12906689 -0.24915967 -0.018485953 -0.11955504 -515.34925 0 1563700 -515.34925 -515.34925 -0.025444493 -0.014643593 -0.037057332 -0.024632555 -515.34925 0 1563800 -515.34925 -515.34925 2.3081032e-05 1.4840489e-05 2.3348791e-05 3.1053815e-05 -515.34925 0 1563900 -515.34925 -515.34925 -2.2884893e-07 -1.4234289e-07 -3.1555114e-07 -2.2865275e-07 -515.34925 0 1564000 -515.34925 -515.34925 2.8256532e-09 6.1196443e-09 6.4477174e-09 -4.0904022e-09 -515.34925 0 1564015 -515.34925 -515.34925 -2.594125e-09 -7.6237378e-09 3.8591665e-09 -4.0178037e-09 -515.34925 0 Loop time of 0.888792 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.340329726 -515.349250358 -515.349250358 Force two-norm initial, final = 1.35152 1.27813e-11 Force max component initial, final = 1.2906 6.02744e-12 Final line search alpha, max atom move = 1 6.02744e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74178 | 0.74178 | 0.74178 | 0.0 | 83.46 Neigh | 0.045962 | 0.045962 | 0.045962 | 0.0 | 5.17 Comm | 0.026673 | 0.026673 | 0.026673 | 0.0 | 3.00 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.08 Other | | 0.07348 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564015 -515.47279 -515.47279 -427.44657 184.66983 83.723863 -1550.7334 -515.47279 0 1564100 -515.48131 -515.48131 -4.2647685 -21.082528 -16.887398 25.175621 -515.48131 0 1564200 -515.48134 -515.48134 -0.775993 -4.8578352 0.7649335 1.7649227 -515.48134 0 1564300 -515.48134 -515.48134 0.0049141692 -0.83743985 0.76036209 0.09182027 -515.48134 0 1564400 -515.48134 -515.48134 -0.047225112 -0.049374107 -0.054962155 -0.037339076 -515.48134 0 1564500 -515.48134 -515.48134 0.0056162381 0.017165236 0.023265149 -0.023581672 -515.48134 0 1564600 -515.48134 -515.48134 6.2163164e-05 4.6454704e-06 -2.4959345e-05 0.00020680337 -515.48134 0 1564700 -515.48134 -515.48134 -4.9739457e-07 -3.1925894e-06 -4.9985199e-06 6.6989256e-06 -515.48134 0 1564800 -515.48134 -515.48134 7.5061109e-08 8.0504381e-08 6.7562808e-08 7.7116138e-08 -515.48134 0 1564891 -515.48134 -515.48134 2.070931e-09 3.7489119e-10 5.1613954e-09 6.7650645e-10 -515.48134 0 Loop time of 1.01258 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.47278923 -515.48134282 -515.48134282 Force two-norm initial, final = 1.29948 5.58189e-12 Force max component initial, final = 1.22613 4.07937e-12 Final line search alpha, max atom move = 1 4.07937e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85386 | 0.85386 | 0.85386 | 0.0 | 84.33 Neigh | 0.046437 | 0.046437 | 0.046437 | 0.0 | 4.59 Comm | 0.029664 | 0.029664 | 0.029664 | 0.0 | 2.93 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.09 Other | | 0.08157 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564891 -515.60678 -515.60678 -305.76388 302.59621 163.97523 -1383.8631 -515.60678 0 1564900 -515.61209 -515.61209 -286.67023 -334.54015 -213.59736 -311.87317 -515.61209 0 1565000 -515.61409 -515.61409 40.586927 45.067831 157.04422 -80.35127 -515.61409 0 1565100 -515.61412 -515.61412 -3.6356532 -2.5686608 -2.6799382 -5.6583607 -515.61412 0 1565200 -515.61412 -515.61412 -0.62308872 -1.0910663 -0.19184595 -0.58635388 -515.61412 0 1565300 -515.61412 -515.61412 0.0035931571 0.02044269 -0.0068091028 -0.0028541163 -515.61412 0 1565400 -515.61412 -515.61412 2.2969433e-05 2.6179338e-05 5.1030765e-05 -8.3018044e-06 -515.61412 0 1565500 -515.61412 -515.61412 -2.2971587e-08 -1.1178858e-08 3.1241709e-08 -8.8977613e-08 -515.61412 0 1565519 -515.61412 -515.61412 7.2375933e-08 9.1984628e-09 -6.8984869e-08 2.769142e-07 -515.61412 0 Loop time of 0.776209 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.606779375 -515.614121761 -515.614121761 Force two-norm initial, final = 1.18812 2.29624e-10 Force max component initial, final = 1.09377 2.18914e-10 Final line search alpha, max atom move = 1 2.18914e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63924 | 0.63924 | 0.63924 | 0.0 | 82.35 Neigh | 0.049517 | 0.049517 | 0.049517 | 0.0 | 6.38 Comm | 0.02395 | 0.02395 | 0.02395 | 0.0 | 3.09 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.09 Other | | 0.06268 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 91 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565519 -515.73165 -515.73165 -227.10071 270.99524 253.1004 -1205.3978 -515.73165 0 1565600 -515.73709 -515.73709 -8.7422748 -56.360262 19.325983 10.807454 -515.73709 0 1565700 -515.73723 -515.73723 -6.6842745 -13.163633 -0.97823787 -5.9109521 -515.73723 0 1565800 -515.73723 -515.73723 -3.8143573 -5.2526667 -4.6323358 -1.5580696 -515.73723 0 1565900 -515.73723 -515.73723 0.68178647 0.85882447 0.85109341 0.33544154 -515.73723 0 1565964 -515.73723 -515.73723 -0.01770701 -0.012246113 -0.024867778 -0.016007141 -515.73723 0 Loop time of 0.578753 on 1 procs for 445 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.731648923 -515.737232096 -515.737232096 Force two-norm initial, final = 1.05016 4.34968e-05 Force max component initial, final = 0.952444 1.96439e-05 Final line search alpha, max atom move = 1 1.96439e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46061 | 0.46061 | 0.46061 | 0.0 | 79.59 Neigh | 0.053613 | 0.053613 | 0.053613 | 0.0 | 9.26 Comm | 0.018031 | 0.018031 | 0.018031 | 0.0 | 3.12 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.09 Other | | 0.04591 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565964 -515.83573 -515.83573 -196.90774 79.71907 285.17414 -955.61642 -515.83573 0 1566000 -515.83905 -515.83905 -21.416761 -28.467471 -31.145791 -4.6370229 -515.83905 0 1566100 -515.83927 -515.83927 0.3057499 -2.6344769 -0.059592909 3.6113195 -515.83927 0 1566200 -515.83927 -515.83927 -0.35522664 -0.43594523 -0.13973054 -0.49000415 -515.83927 0 1566300 -515.83927 -515.83927 -0.0033058577 -0.0027261115 -0.020829075 0.013637613 -515.83927 0 1566400 -515.83927 -515.83927 -5.2514625e-05 -0.00032578649 -0.00037280935 0.00054105196 -515.83927 0 1566479 -515.83927 -515.83927 -4.0813703e-05 -5.3613435e-05 -5.4406084e-05 -1.4421589e-05 -515.83927 0 Loop time of 0.602075 on 1 procs for 515 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.835729812 -515.839267711 -515.839267711 Force two-norm initial, final = 0.834319 9.13208e-08 Force max component initial, final = 0.754929 4.29691e-08 Final line search alpha, max atom move = 1 4.29691e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50126 | 0.50126 | 0.50126 | 0.0 | 83.26 Neigh | 0.03491 | 0.03491 | 0.03491 | 0.0 | 5.80 Comm | 0.017832 | 0.017832 | 0.017832 | 0.0 | 2.96 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.08 Other | | 0.04746 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4960 ave 4960 max 4960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 68 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566479 -515.90854 -515.90854 -167.19574 -125.84271 325.1075 -700.852 -515.90854 0 1566500 -515.91 -515.91 -57.815766 -79.167261 35.025185 -129.30522 -515.91 0 1566600 -515.91025 -515.91025 -3.3406151 4.2922992 -13.616563 -0.69758144 -515.91025 0 1566700 -515.91026 -515.91026 -0.64235582 -1.1278532 -0.34257312 -0.45664111 -515.91026 0 1566800 -515.91026 -515.91026 -0.72245159 0.28169113 -1.5462431 -0.90280277 -515.91026 0 1566900 -515.91026 -515.91026 -0.0096843082 -0.060556131 0.014417768 0.017085439 -515.91026 0 1567000 -515.91026 -515.91026 -0.00071153553 -0.00087338799 -0.00093919222 -0.00032202638 -515.91026 0 1567100 -515.91026 -515.91026 -4.2351967e-05 -1.5399925e-05 -3.7503234e-05 -7.4152744e-05 -515.91026 0 1567200 -515.91026 -515.91026 5.5950667e-06 5.9073753e-05 3.8662667e-05 -8.095122e-05 -515.91026 0 1567300 -515.91026 -515.91026 -2.9302757e-09 -6.5137884e-11 1.6838723e-08 -2.5564412e-08 -515.91026 0 1567319 -515.91026 -515.91026 -3.4992965e-09 1.1126484e-08 -2.9146444e-08 7.5220704e-09 -515.91026 0 Loop time of 0.970961 on 1 procs for 840 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.908542071 -515.910262278 -515.910262278 Force two-norm initial, final = 0.645165 2.6823e-11 Force max component initial, final = 0.553584 2.30159e-11 Final line search alpha, max atom move = 1 2.30159e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82065 | 0.82065 | 0.82065 | 0.0 | 84.52 Neigh | 0.045859 | 0.045859 | 0.045859 | 0.0 | 4.72 Comm | 0.027752 | 0.027752 | 0.027752 | 0.0 | 2.86 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.08 Other | | 0.07575 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567319 -515.94514 -515.94514 -89.080967 -287.24929 356.86206 -336.85567 -515.94514 0 1567400 -515.94557 -515.94557 0.35190513 6.7782349 -3.5240251 -2.1984943 -515.94557 0 1567500 -515.94557 -515.94557 1.4227821 3.2151311 -5.1070232 6.1602384 -515.94557 0 1567600 -515.94558 -515.94558 0.2817972 1.3141128 -0.80009481 0.3313736 -515.94558 0 1567700 -515.94558 -515.94558 0.035111615 0.18928432 0.48253432 -0.5664838 -515.94558 0 1567800 -515.94558 -515.94558 0.00019034253 0.00076545691 -0.00023155063 3.7121295e-05 -515.94558 0 1567900 -515.94558 -515.94558 7.9111399e-06 7.9460114e-06 7.9262743e-06 7.8611339e-06 -515.94558 0 1568000 -515.94558 -515.94558 -9.4031983e-09 -5.507939e-08 2.4098489e-07 -2.1411509e-07 -515.94558 0 1568100 -515.94558 -515.94558 -1.9285919e-08 -2.5355191e-08 -2.4015506e-08 -8.4870607e-09 -515.94558 0 1568187 -515.94558 -515.94558 -1.3523037e-09 -1.3236854e-09 -1.1992105e-09 -1.5340153e-09 -515.94558 0 Loop time of 0.977175 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.94513558 -515.945575775 -515.945575775 Force two-norm initial, final = 0.457837 2.8046e-12 Force max component initial, final = 0.281844 1.21162e-12 Final line search alpha, max atom move = 1 1.21162e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85132 | 0.85132 | 0.85132 | 0.0 | 87.12 Neigh | 0.01844 | 0.01844 | 0.01844 | 0.0 | 1.89 Comm | 0.026851 | 0.026851 | 0.026851 | 0.0 | 2.75 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.08 Other | | 0.07959 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568187 -515.94467 -515.94467 -31.243737 -482.02102 369.60565 18.684162 -515.94467 0 1568200 -515.94477 -515.94477 -1.3257548 -24.68988 6.7039955 14.00862 -515.94477 0 1568300 -515.94478 -515.94478 1.3326121 3.2538104 -1.023046 1.7670721 -515.94478 0 1568400 -515.94478 -515.94478 0.41175732 0.76678875 1.150603 -0.68211979 -515.94478 0 1568500 -515.94478 -515.94478 -0.80358932 -1.4251537 -1.4258682 0.44025399 -515.94478 0 1568600 -515.94478 -515.94478 0.080811164 0.095203751 0.18938746 -0.042157723 -515.94478 0 1568700 -515.94478 -515.94478 -0.058492736 -0.027685692 -0.052956768 -0.094835749 -515.94478 0 1568800 -515.94478 -515.94478 -1.6772005e-05 0.00081703485 -0.00027240438 -0.00059494649 -515.94478 0 1568900 -515.94478 -515.94478 -5.411148e-07 -2.2426406e-05 1.5047055e-05 5.7560067e-06 -515.94478 0 1568994 -515.94478 -515.94478 -8.3109562e-09 -5.5208158e-08 6.6052174e-08 -3.5776885e-08 -515.94478 0 Loop time of 0.913204 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.944668961 -515.944780479 -515.944780479 Force two-norm initial, final = 0.480741 7.8439e-11 Force max component initial, final = 0.380673 5.21531e-11 Final line search alpha, max atom move = 1 5.21531e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80613 | 0.80613 | 0.80613 | 0.0 | 88.27 Neigh | 0.0047023 | 0.0047023 | 0.0047023 | 0.0 | 0.51 Comm | 0.024927 | 0.024927 | 0.024927 | 0.0 | 2.73 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.08 Other | | 0.07651 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568994 -515.91233 -515.91233 85.899499 -462.89813 381.09228 339.50435 -515.91233 0 1569000 -515.91272 -515.91272 1.9233538 -5.2136319 11.854991 -0.87129753 -515.91272 0 1569100 -515.91285 -515.91285 -3.1144482 -7.8807423 -4.0001315 2.5375293 -515.91285 0 1569200 -515.91285 -515.91285 0.013937547 -0.10033977 0.069979731 0.072172675 -515.91285 0 1569300 -515.91285 -515.91285 -0.017284356 -0.013759769 0.0042130006 -0.042306301 -515.91285 0 1569400 -515.91285 -515.91285 0.066337515 0.11679041 0.0302614 0.051960737 -515.91285 0 1569434 -515.91285 -515.91285 -0.00065790972 -0.0028633069 0.0015831579 -0.00069358018 -515.91285 0 Loop time of 0.538385 on 1 procs for 440 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.912329868 -515.912851506 -515.912851506 Force two-norm initial, final = 0.552277 3.15544e-06 Force max component initial, final = 0.365565 2.26194e-06 Final line search alpha, max atom move = 1 2.26194e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45226 | 0.45226 | 0.45226 | 0.0 | 84.00 Neigh | 0.026419 | 0.026419 | 0.026419 | 0.0 | 4.91 Comm | 0.015649 | 0.015649 | 0.015649 | 0.0 | 2.91 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.08 Other | | 0.04352 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569434 -515.96278 -515.96278 -169.83508 -43.936507 84.334012 -549.90273 -515.96278 0 1569500 -515.96369 -515.96369 8.1241641 5.6996646 -2.8590996 21.531927 -515.96369 0 1569600 -515.96371 -515.96371 -1.3806597 -3.678919 -6.5178791 6.0548189 -515.96371 0 1569700 -515.96371 -515.96371 -1.1582 0.10792474 -0.95135079 -2.6311738 -515.96371 0 1569800 -515.96371 -515.96371 0.24508244 0.0010439654 -1.9188155 2.6530189 -515.96371 0 1569900 -515.96371 -515.96371 0.15061935 0.19804475 0.13531957 0.11849374 -515.96371 0 1570000 -515.96371 -515.96371 0.0051323607 0.0096927382 0.0038110677 0.0018932761 -515.96371 0 1570100 -515.96371 -515.96371 0.00010112158 -0.0001898835 0.00011344277 0.00037980547 -515.96371 0 1570200 -515.96371 -515.96371 -2.9091464e-06 -3.2039841e-06 -1.3810654e-06 -4.1423896e-06 -515.96371 0 1570300 -515.96371 -515.96371 4.4405079e-09 2.5467031e-09 -2.8130808e-09 1.3587901e-08 -515.96371 0 1570309 -515.96371 -515.96371 3.2998594e-08 4.3437632e-08 -3.0715504e-09 5.8629701e-08 -515.96371 0 Loop time of 1.0253 on 1 procs for 875 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.962779971 -515.963708368 -515.963708368 Force two-norm initial, final = 0.460506 6.38884e-11 Force max component initial, final = 0.434303 4.63085e-11 Final line search alpha, max atom move = 1 4.63085e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88046 | 0.88046 | 0.88046 | 0.0 | 85.87 Neigh | 0.032598 | 0.032598 | 0.032598 | 0.0 | 3.18 Comm | 0.028843 | 0.028843 | 0.028843 | 0.0 | 2.81 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.08 Other | | 0.08236 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570309 -515.91529 -515.91529 141.35575 -503.90332 422.48185 505.48872 -515.91529 0 1570400 -515.91618 -515.91618 10.147413 18.167771 0.95903116 11.315435 -515.91618 0 1570500 -515.91618 -515.91618 0.075112935 -0.57086454 0.2706568 0.52554655 -515.91618 0 1570600 -515.91618 -515.91618 -0.014767991 -0.12010998 0.11287291 -0.037066902 -515.91618 0 1570700 -515.91618 -515.91618 0.070730377 0.11671971 0.038162812 0.057308605 -515.91618 0 1570800 -515.91618 -515.91618 -0.001896098 -0.0012227177 -0.0011894944 -0.003276082 -515.91618 0 1570900 -515.91618 -515.91618 -0.0018240351 -0.0022059686 -0.00061141993 -0.0026547168 -515.91618 0 1571000 -515.91618 -515.91618 -3.9907139e-05 -4.9264408e-05 -5.0367878e-05 -2.0089131e-05 -515.91618 0 1571100 -515.91618 -515.91618 1.2975574e-08 5.2053853e-08 -2.9079213e-08 1.5952083e-08 -515.91618 0 1571200 -515.91618 -515.91618 2.4799287e-09 9.0052699e-10 9.4875143e-09 -2.9482551e-09 -515.91618 0 1571250 -515.91618 -515.91618 2.3423897e-09 3.6999134e-09 1.2736672e-09 2.0535884e-09 -515.91618 0 Loop time of 1.08007 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.915294435 -515.916184987 -515.916184987 Force two-norm initial, final = 0.667694 4.06719e-12 Force max component initial, final = 0.399186 2.92285e-12 Final line search alpha, max atom move = 1 2.92285e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93973 | 0.93973 | 0.93973 | 0.0 | 87.01 Neigh | 0.021086 | 0.021086 | 0.021086 | 0.0 | 1.95 Comm | 0.029583 | 0.029583 | 0.029583 | 0.0 | 2.74 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.09 Other | | 0.08854 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571250 -515.85463 -515.85463 148.11907 -485.57677 320.5066 609.42739 -515.85463 0 1571300 -515.85589 -515.85589 11.773622 -10.54852 7.2701707 38.599217 -515.85589 0 1571400 -515.85593 -515.85593 7.7256775 4.7453314 9.989858 8.4418429 -515.85593 0 1571500 -515.85593 -515.85593 -0.89141575 -0.60529638 -0.5459341 -1.5230168 -515.85593 0 1571600 -515.85593 -515.85593 -0.31827078 -0.50546664 -0.34754604 -0.10179966 -515.85593 0 1571700 -515.85593 -515.85593 0.0031704818 0.0021699288 0.0016519464 0.0056895703 -515.85593 0 1571800 -515.85593 -515.85593 0.00027492756 0.00046731938 0.00015145183 0.00020601146 -515.85593 0 1571900 -515.85593 -515.85593 -1.4663341e-08 2.1666386e-07 6.7112709e-08 -3.2776659e-07 -515.85593 0 1572000 -515.85593 -515.85593 4.8580177e-09 1.1823138e-09 6.7036701e-09 6.6880693e-09 -515.85593 0 1572040 -515.85593 -515.85593 4.8256949e-09 -6.9527429e-09 1.2446681e-08 8.9831465e-09 -515.85593 0 Loop time of 0.950191 on 1 procs for 790 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.854628274 -515.85592783 -515.85592783 Force two-norm initial, final = 0.684494 1.34862e-11 Force max component initial, final = 0.481307 9.82982e-12 Final line search alpha, max atom move = 1 9.82982e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80653 | 0.80653 | 0.80653 | 0.0 | 84.88 Neigh | 0.037926 | 0.037926 | 0.037926 | 0.0 | 3.99 Comm | 0.027185 | 0.027185 | 0.027185 | 0.0 | 2.86 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.08 Other | | 0.07758 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25138 Ave neighs/atom = 216.707 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572040 -515.79106 -515.79106 137.93575 -464.96468 271.76394 607.00799 -515.79106 0 1572100 -515.79237 -515.79237 -1.5033316 2.9373222 -3.2474499 -4.1998671 -515.79237 0 1572200 -515.79239 -515.79239 -3.3805038 -5.8114093 -2.9107564 -1.4193456 -515.79239 0 1572300 -515.79239 -515.79239 0.30649154 0.39536472 0.20888501 0.31522489 -515.79239 0 1572400 -515.79239 -515.79239 -0.0062366441 0.084489611 0.014496667 -0.11769621 -515.79239 0 1572483 -515.79239 -515.79239 -0.013243027 -0.017449073 -0.015007284 -0.0072727252 -515.79239 0 Loop time of 0.507222 on 1 procs for 443 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.791060559 -515.792390138 -515.792390138 Force two-norm initial, final = 0.662272 1.94131e-05 Force max component initial, final = 0.479449 1.37864e-05 Final line search alpha, max atom move = 1 1.37864e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43039 | 0.43039 | 0.43039 | 0.0 | 84.85 Neigh | 0.022408 | 0.022408 | 0.022408 | 0.0 | 4.42 Comm | 0.014466 | 0.014466 | 0.014466 | 0.0 | 2.85 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.08 Other | | 0.03946 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572483 -515.72964 -515.72964 114.75671 -477.28281 242.55715 578.99578 -515.72964 0 1572500 -515.73067 -515.73067 42.930541 170.48194 -88.618414 46.928095 -515.73067 0 1572600 -515.73079 -515.73079 0.50385768 1.2287471 0.23055253 0.052273359 -515.73079 0 1572700 -515.73079 -515.73079 0.67612075 1.3456084 -0.10606355 0.78881741 -515.73079 0 1572800 -515.73079 -515.73079 0.013854054 -0.028239512 0.030471075 0.039330601 -515.73079 0 1572900 -515.73079 -515.73079 -0.0008955105 -0.0012454154 -0.0015451402 0.00010402407 -515.73079 0 1573000 -515.73079 -515.73079 -8.2915585e-06 -1.6897871e-05 8.6099818e-07 -8.8378029e-06 -515.73079 0 1573037 -515.73079 -515.73079 -2.8726173e-07 1.6399089e-06 -1.7908295e-06 -7.1086456e-07 -515.73079 0 Loop time of 0.63607 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.72964394 -515.730788021 -515.730788021 Force two-norm initial, final = 0.641499 2.03085e-09 Force max component initial, final = 0.457368 1.41464e-09 Final line search alpha, max atom move = 1 1.41464e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54937 | 0.54937 | 0.54937 | 0.0 | 86.37 Neigh | 0.016885 | 0.016885 | 0.016885 | 0.0 | 2.65 Comm | 0.01773 | 0.01773 | 0.01773 | 0.0 | 2.79 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.09 Other | | 0.05142 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573037 -515.67516 -515.67516 69.850995 -393.82579 116.24889 487.12989 -515.67516 0 1573100 -515.67595 -515.67595 34.191244 64.916925 24.829769 12.827038 -515.67595 0 1573200 -515.67596 -515.67596 -0.091280539 0.79111856 1.2824325 -2.3473927 -515.67596 0 1573300 -515.67596 -515.67596 0.028772984 0.031878224 -0.14211409 0.19655481 -515.67596 0 1573400 -515.67596 -515.67596 0.0015727734 0.0022815612 0.0017598053 0.00067695357 -515.67596 0 1573488 -515.67596 -515.67596 1.2447361e-07 -3.1915564e-06 3.5207492e-06 4.4227958e-08 -515.67596 0 Loop time of 0.543224 on 1 procs for 451 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.675163851 -515.675961969 -515.675961969 Force two-norm initial, final = 0.518348 3.77761e-09 Force max component initial, final = 0.384835 2.78149e-09 Final line search alpha, max atom move = 1 2.78149e-09 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4621 | 0.4621 | 0.4621 | 0.0 | 85.07 Neigh | 0.021342 | 0.021342 | 0.021342 | 0.0 | 3.93 Comm | 0.015357 | 0.015357 | 0.015357 | 0.0 | 2.83 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.09 Other | | 0.04381 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573488 -515.632 -515.632 91.354037 -249.48758 91.286789 432.26291 -515.632 0 1573500 -515.63236 -515.63236 -6.6304357 -37.376603 6.1573805 11.327916 -515.63236 0 1573600 -515.63245 -515.63245 -0.32268999 0.82491487 3.8186853 -5.6116702 -515.63245 0 1573700 -515.63246 -515.63246 -0.019483373 -0.019788958 -0.099336608 0.060675446 -515.63246 0 1573800 -515.63246 -515.63246 0.0008503735 0.00052115824 0.00083431129 0.001195651 -515.63246 0 1573900 -515.63246 -515.63246 0.00014541277 -0.00037630285 0.0004879223 0.00032461885 -515.63246 0 1573996 -515.63246 -515.63246 1.4013974e-07 1.7744099e-08 2.1375008e-07 1.8892504e-07 -515.63246 0 Loop time of 0.583463 on 1 procs for 508 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.632003569 -515.632455334 -515.632455334 Force two-norm initial, final = 0.410963 1.48307e-09 Force max component initial, final = 0.341514 2.79427e-10 Final line search alpha, max atom move = 1 2.79427e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49404 | 0.49404 | 0.49404 | 0.0 | 84.67 Neigh | 0.026601 | 0.026601 | 0.026601 | 0.0 | 4.56 Comm | 0.016736 | 0.016736 | 0.016736 | 0.0 | 2.87 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.08 Other | | 0.04552 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573996 -515.6021 -515.6021 117.03751 -73.340069 72.534804 351.91779 -515.6021 0 1574000 -515.60214 -515.60214 -117.62765 -204.56626 -221.96557 73.648884 -515.60214 0 1574100 -515.60232 -515.60232 -0.19073259 -0.36919603 -0.20240774 -0.0005940078 -515.60232 0 1574200 -515.60232 -515.60232 0.20715973 0.25797297 0.12189516 0.24161106 -515.60232 0 1574300 -515.60232 -515.60232 0.040611599 0.064632966 -0.019540553 0.076742385 -515.60232 0 1574400 -515.60232 -515.60232 0.069473033 0.069079306 -0.022318849 0.16165864 -515.60232 0 1574500 -515.60232 -515.60232 -0.00028802754 0.00030876224 -0.00041795385 -0.000754891 -515.60232 0 1574600 -515.60232 -515.60232 2.8695834e-05 2.4065976e-05 2.2277545e-05 3.974398e-05 -515.60232 0 1574700 -515.60232 -515.60232 7.7131279e-07 -9.8646071e-06 2.4704574e-05 -1.2526028e-05 -515.60232 0 1574800 -515.60232 -515.60232 3.2248912e-09 -8.4911918e-09 -8.7451083e-09 2.6910974e-08 -515.60232 0 1574880 -515.60232 -515.60232 -2.4192514e-08 -2.6109943e-08 -2.4400856e-08 -2.2066742e-08 -515.60232 0 Loop time of 0.986985 on 1 procs for 884 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.60210458 -515.602318606 -515.602318606 Force two-norm initial, final = 0.294656 3.58346e-11 Force max component initial, final = 0.278054 2.06321e-11 Final line search alpha, max atom move = 1 2.06321e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85983 | 0.85983 | 0.85983 | 0.0 | 87.12 Neigh | 0.019702 | 0.019702 | 0.019702 | 0.0 | 2.00 Comm | 0.027154 | 0.027154 | 0.027154 | 0.0 | 2.75 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.08 Other | | 0.07929 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574880 -515.58672 -515.58672 65.546701 74.476224 -22.774547 144.93843 -515.58672 0 1574900 -515.58674 -515.58674 0.57632002 8.8333523 -8.7894571 1.6850649 -515.58674 0 1575000 -515.58675 -515.58675 0.82468305 2.7095421 -0.54835233 0.31285939 -515.58675 0 1575100 -515.58675 -515.58675 1.8047265 2.2444019 1.5394495 1.6303281 -515.58675 0 1575200 -515.58675 -515.58675 -0.45522332 -0.46608686 -0.53509531 -0.36448778 -515.58675 0 1575300 -515.58675 -515.58675 -0.0023169847 -0.0030771128 -0.00033904079 -0.0035348005 -515.58675 0 1575400 -515.58675 -515.58675 -0.0013821648 -0.00033024871 -0.0045947197 0.00077847388 -515.58675 0 1575500 -515.58675 -515.58675 -0.00014640907 -6.1365605e-05 0.00068578207 -0.0010636437 -515.58675 0 1575600 -515.58675 -515.58675 -4.0173424e-06 -0.00010856222 0.00016167612 -6.516593e-05 -515.58675 0 1575700 -515.58675 -515.58675 1.6498027e-08 2.1326812e-08 1.0966175e-08 1.7201095e-08 -515.58675 0 1575800 -515.58675 -515.58675 -4.6630928e-09 1.038633e-08 -7.3038988e-09 -1.707171e-08 -515.58675 0 1575900 -515.58675 -515.58675 6.5984806e-10 1.410838e-09 -2.9355321e-10 8.6225944e-10 -515.58675 0 1575913 -515.58675 -515.58675 8.7695414e-10 -1.171315e-10 8.6371203e-10 1.8842819e-09 -515.58675 0 Loop time of 1.25272 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.586715072 -515.586752196 -515.586752196 Force two-norm initial, final = 0.131239 2.14085e-12 Force max component initial, final = 0.114527 1.4889e-12 Final line search alpha, max atom move = 1 1.4889e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1008 | 1.1008 | 1.1008 | 0.0 | 87.88 Neigh | 0.0078714 | 0.0078714 | 0.0078714 | 0.0 | 0.63 Comm | 0.03618 | 0.03618 | 0.03618 | 0.0 | 2.89 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.09 Other | | 0.1065 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575913 -515.58611 -515.58611 2.4060324 198.00334 -96.189118 -94.596129 -515.58611 0 1576000 -515.58622 -515.58622 -7.5908447 -8.0234401 1.1263266 -15.87542 -515.58622 0 1576100 -515.58622 -515.58622 -0.31163478 -0.33017708 -0.18411099 -0.42061628 -515.58622 0 1576200 -515.58622 -515.58622 -0.24182951 -0.38393427 -0.26816369 -0.073390564 -515.58622 0 1576300 -515.58622 -515.58622 0.10178193 0.14769568 0.22890758 -0.071257476 -515.58622 0 1576382 -515.58622 -515.58622 -0.01571931 -0.028953367 0.021838493 -0.040043056 -515.58622 0 Loop time of 0.542878 on 1 procs for 469 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.586107416 -515.586224448 -515.586224448 Force two-norm initial, final = 0.194647 4.27411e-05 Force max component initial, final = 0.156463 3.16432e-05 Final line search alpha, max atom move = 1 3.16432e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47154 | 0.47154 | 0.47154 | 0.0 | 86.86 Neigh | 0.010994 | 0.010994 | 0.010994 | 0.0 | 2.03 Comm | 0.015052 | 0.015052 | 0.015052 | 0.0 | 2.77 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.08 Other | | 0.04477 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576382 -515.60121 -515.60121 -41.854027 273.42814 -117.87618 -281.11404 -515.60121 0 1576400 -515.60155 -515.60155 -32.504861 -68.110236 -40.186776 10.78243 -515.60155 0 1576500 -515.60161 -515.60161 10.890221 7.9042053 16.957967 7.808491 -515.60161 0 1576600 -515.60162 -515.60162 -1.4434754 -2.7873834 -2.0535355 0.51049259 -515.60162 0 1576700 -515.60162 -515.60162 -0.06074835 -0.2529434 -0.18117912 0.25187747 -515.60162 0 1576800 -515.60162 -515.60162 0.19581257 0.18394765 0.20290872 0.20058132 -515.60162 0 1576900 -515.60162 -515.60162 0.00015957077 0.0027372121 -0.001635526 -0.00062297378 -515.60162 0 1577000 -515.60162 -515.60162 -2.5030789e-05 -3.0684937e-05 -2.2984182e-05 -2.1423246e-05 -515.60162 0 1577100 -515.60162 -515.60162 -2.8906209e-07 -1.7134252e-06 -9.4553008e-07 1.791769e-06 -515.60162 0 1577200 -515.60162 -515.60162 -4.5081088e-08 -5.1931114e-08 -4.5233306e-08 -3.8078842e-08 -515.60162 0 1577227 -515.60162 -515.60162 -9.4315051e-09 -9.4262023e-09 -5.1214378e-09 -1.3746875e-08 -515.60162 0 Loop time of 1.01619 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.601213171 -515.601615476 -515.601615476 Force two-norm initial, final = 0.334752 1.5387e-11 Force max component initial, final = 0.222134 1.08633e-11 Final line search alpha, max atom move = 1 1.08633e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.879 | 0.879 | 0.879 | 0.0 | 86.50 Neigh | 0.02477 | 0.02477 | 0.02477 | 0.0 | 2.44 Comm | 0.028034 | 0.028034 | 0.028034 | 0.0 | 2.76 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.08 Other | | 0.08335 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577227 -515.63158 -515.63158 -100.19243 322.53231 -137.87904 -485.23054 -515.63158 0 1577300 -515.63246 -515.63246 13.764566 17.044223 11.54873 12.700744 -515.63246 0 1577400 -515.63249 -515.63249 -0.17006151 0.024422593 -0.28425908 -0.25034805 -515.63249 0 1577500 -515.63249 -515.63249 0.17409016 0.38059829 -0.12630387 0.26797606 -515.63249 0 1577600 -515.63249 -515.63249 0.0013879461 0.0011761903 0.003440461 -0.0004528129 -515.63249 0 1577700 -515.63249 -515.63249 2.3636534e-05 4.0601571e-05 2.5912625e-05 4.3954072e-06 -515.63249 0 1577800 -515.63249 -515.63249 -2.4054977e-08 -7.2335181e-08 -6.7470225e-08 6.7640474e-08 -515.63249 0 1577853 -515.63249 -515.63249 -1.3395823e-09 -3.8534451e-09 -3.0306977e-09 2.865396e-09 -515.63249 0 Loop time of 0.735954 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.631581705 -515.632486027 -515.632486027 Force two-norm initial, final = 0.488644 6.98377e-12 Force max component initial, final = 0.383402 3.04398e-12 Final line search alpha, max atom move = 1 3.04398e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6282 | 0.6282 | 0.6282 | 0.0 | 85.36 Neigh | 0.027308 | 0.027308 | 0.027308 | 0.0 | 3.71 Comm | 0.02084 | 0.02084 | 0.02084 | 0.0 | 2.83 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.09 Other | | 0.05886 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577853 -515.67336 -515.67336 -67.36721 479.4151 -194.4383 -487.07843 -515.67336 0 1577900 -515.67441 -515.67441 -23.560182 -20.634137 -30.165612 -19.880799 -515.67441 0 1578000 -515.67449 -515.67449 -4.6968801 2.1627487 0.18603516 -16.439424 -515.67449 0 1578100 -515.67449 -515.67449 1.9154975 0.82291209 2.2791489 2.6444316 -515.67449 0 1578200 -515.67449 -515.67449 -0.013759311 0.35194661 0.021215742 -0.41444029 -515.67449 0 1578300 -515.67449 -515.67449 -0.68792894 -1.2222376 -0.48737093 -0.35417833 -515.67449 0 1578359 -515.67449 -515.67449 0.00059346944 -0.0054897511 0.00020057196 0.0070695874 -515.67449 0 Loop time of 0.63677 on 1 procs for 506 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673357239 -515.674493382 -515.674493382 Force two-norm initial, final = 0.579223 7.38951e-06 Force max component initial, final = 0.384812 5.5859e-06 Final line search alpha, max atom move = 1 5.5859e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51432 | 0.51432 | 0.51432 | 0.0 | 80.77 Neigh | 0.054965 | 0.054965 | 0.054965 | 0.0 | 8.63 Comm | 0.018923 | 0.018923 | 0.018923 | 0.0 | 2.97 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.08 Other | | 0.04794 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578359 -515.72173 -515.72173 -90.825344 475.50576 -218.95251 -529.02928 -515.72173 0 1578400 -515.72301 -515.72301 16.065117 6.8859689 23.616605 17.692777 -515.72301 0 1578500 -515.72307 -515.72307 0.18349755 3.5984769 1.1881486 -4.2361328 -515.72307 0 1578600 -515.72307 -515.72307 0.69154259 -0.96227115 0.99382372 2.0430752 -515.72307 0 1578700 -515.72307 -515.72307 -0.074896687 -0.13918058 0.024096095 -0.10960558 -515.72307 0 1578800 -515.72307 -515.72307 -0.00035923572 -0.0077438775 0.0022941479 0.0043720224 -515.72307 0 1578867 -515.72307 -515.72307 -0.0010895168 0.00077869531 -0.0007110406 -0.0033362051 -515.72307 0 Loop time of 0.620129 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.721734244 -515.723071381 -515.723071381 Force two-norm initial, final = 0.607909 2.91855e-06 Force max component initial, final = 0.417899 2.63571e-06 Final line search alpha, max atom move = 1 2.63571e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52032 | 0.52032 | 0.52032 | 0.0 | 83.91 Neigh | 0.032832 | 0.032832 | 0.032832 | 0.0 | 5.29 Comm | 0.017641 | 0.017641 | 0.017641 | 0.0 | 2.84 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.08 Other | | 0.04871 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25193 ave 25193 max 25193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25193 Ave neighs/atom = 217.181 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578867 -515.77085 -515.77085 -103.3773 528.14861 -265.98069 -572.29981 -515.77085 0 1578900 -515.77207 -515.77207 -0.84271494 -85.785032 90.328131 -7.0712438 -515.77207 0 1579000 -515.7722 -515.7722 -0.537947 -1.1558779 3.7314565 -4.1894197 -515.7722 0 1579100 -515.7722 -515.7722 -0.79938385 -0.85096811 -0.9498852 -0.59729824 -515.7722 0 1579200 -515.7722 -515.7722 -0.2371105 -0.47203678 -0.045521399 -0.19377331 -515.7722 0 1579300 -515.7722 -515.7722 0.030480848 0.11337692 -0.49884907 0.47691469 -515.7722 0 1579400 -515.7722 -515.7722 0.00018101989 -0.00087356793 0.00013234672 0.0012842809 -515.7722 0 1579500 -515.7722 -515.7722 0.00019952144 0.0001028661 -0.0018164592 0.0023121574 -515.7722 0 1579576 -515.7722 -515.7722 -7.1692514e-07 -4.0343201e-07 -1.2339032e-06 -5.1344018e-07 -515.7722 0 Loop time of 0.846045 on 1 procs for 709 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.770852289 -515.772198536 -515.772198536 Force two-norm initial, final = 0.666456 1.03756e-08 Force max component initial, final = 0.452017 2.82628e-09 Final line search alpha, max atom move = 1 2.82628e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7175 | 0.7175 | 0.7175 | 0.0 | 84.81 Neigh | 0.037377 | 0.037377 | 0.037377 | 0.0 | 4.42 Comm | 0.023773 | 0.023773 | 0.023773 | 0.0 | 2.81 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.08 Other | | 0.06651 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579576 -515.81079 -515.81079 -111.41595 486.26872 -386.13787 -434.37872 -515.81079 0 1579600 -515.81155 -515.81155 10.333365 16.984807 15.750891 -1.7356019 -515.81155 0 1579700 -515.81166 -515.81166 7.3824235 -17.556639 34.793596 4.9103132 -515.81166 0 1579800 -515.81167 -515.81167 0.02565046 0.060121406 -0.016179923 0.033009897 -515.81167 0 1579900 -515.81167 -515.81167 -0.0020926443 -0.0029660202 0.00078162011 -0.004093533 -515.81167 0 1580000 -515.81167 -515.81167 3.4133892e-07 6.5678764e-05 -6.7470438e-05 2.8156912e-06 -515.81167 0 1580100 -515.81167 -515.81167 2.2460802e-08 6.2888279e-08 -2.5291427e-09 7.0232689e-09 -515.81167 0 1580149 -515.81167 -515.81167 -2.2000373e-09 -2.5315066e-10 -1.8780383e-09 -4.4689231e-09 -515.81167 0 Loop time of 0.688438 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.810785824 -515.811665226 -515.811665226 Force two-norm initial, final = 0.610044 9.77419e-12 Force max component initial, final = 0.384014 3.5295e-12 Final line search alpha, max atom move = 1 3.5295e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58817 | 0.58817 | 0.58817 | 0.0 | 85.44 Neigh | 0.024857 | 0.024857 | 0.024857 | 0.0 | 3.61 Comm | 0.019471 | 0.019471 | 0.019471 | 0.0 | 2.83 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.08 Other | | 0.05528 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580149 -515.83106 -515.83106 -49.762484 459.78404 -411.26155 -197.80995 -515.83106 0 1580200 -515.83133 -515.83133 -10.325965 -9.7360759 -1.4828012 -19.759019 -515.83133 0 1580300 -515.83134 -515.83134 -2.0501741 -1.7606016 -1.9225209 -2.4673998 -515.83134 0 1580400 -515.83134 -515.83134 0.76346715 1.7915925 0.52507926 -0.026270267 -515.83134 0 1580500 -515.83134 -515.83134 -0.11173975 -0.18893688 0.036722455 -0.18300482 -515.83134 0 1580592 -515.83134 -515.83134 0.032570944 0.075774687 0.025588765 -0.00365062 -515.83134 0 Loop time of 0.528552 on 1 procs for 443 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.831061364 -515.831338691 -515.831338691 Force two-norm initial, final = 0.515128 6.34591e-05 Force max component initial, final = 0.363054 5.98151e-05 Final line search alpha, max atom move = 1 5.98151e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44834 | 0.44834 | 0.44834 | 0.0 | 84.82 Neigh | 0.023637 | 0.023637 | 0.023637 | 0.0 | 4.47 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 2.82 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.08 Other | | 0.04116 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580592 -515.82282 -515.82282 30.285948 386.77633 -395.20695 99.288469 -515.82282 0 1580600 -515.82293 -515.82293 -10.815489 -7.1864959 -26.221594 0.96162352 -515.82293 0 1580700 -515.82296 -515.82296 -0.11391131 -1.3945554 0.27383237 0.77898908 -515.82296 0 1580800 -515.82296 -515.82296 0.46787065 3.4700723 -1.9908184 -0.075641949 -515.82296 0 1580900 -515.82296 -515.82296 0.039367448 0.19066219 0.016910297 -0.08947014 -515.82296 0 1581000 -515.82296 -515.82296 0.14776881 0.13921628 0.20674488 0.097345264 -515.82296 0 1581100 -515.82296 -515.82296 0.0010122411 0.0015405682 0.0011989809 0.00029717436 -515.82296 0 1581200 -515.82296 -515.82296 -8.7639803e-06 8.1112485e-05 -8.0054138e-05 -2.7350288e-05 -515.82296 0 1581300 -515.82296 -515.82296 -1.6089269e-08 4.0255176e-06 -4.7785533e-06 7.0476796e-07 -515.82296 0 1581400 -515.82296 -515.82296 -5.7425217e-07 -7.6185138e-07 -3.6062403e-07 -6.0028109e-07 -515.82296 0 1581404 -515.82296 -515.82296 -4.2190299e-07 -2.7803904e-07 -5.218369e-07 -4.6583303e-07 -515.82296 0 Loop time of 0.92616 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.822818423 -515.822958768 -515.822958768 Force two-norm initial, final = 0.445269 5.95639e-10 Force max component initial, final = 0.312045 4.12126e-10 Final line search alpha, max atom move = 1 4.12126e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8175 | 0.8175 | 0.8175 | 0.0 | 88.27 Neigh | 0.0078421 | 0.0078421 | 0.0078421 | 0.0 | 0.85 Comm | 0.024595 | 0.024595 | 0.024595 | 0.0 | 2.66 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.04 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.09 Other | | 0.07503 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581404 -515.78087 -515.78087 61.611948 144.67744 -398.87018 439.02858 -515.78087 0 1581500 -515.78176 -515.78176 3.7604774 5.5779878 5.9201954 -0.21675095 -515.78176 0 1581600 -515.78177 -515.78177 3.0051328 5.052168 6.6710393 -2.7078089 -515.78177 0 1581700 -515.78177 -515.78177 -0.15377506 0.23689393 -0.3770796 -0.3211395 -515.78177 0 1581792 -515.78177 -515.78177 -0.023855094 0.036568705 0.11944293 -0.22757691 -515.78177 0 Loop time of 0.493267 on 1 procs for 388 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.780874698 -515.781767067 -515.781767067 Force two-norm initial, final = 0.499025 0.000206238 Force max component initial, final = 0.346657 0.000179672 Final line search alpha, max atom move = 1 0.000179672 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41255 | 0.41255 | 0.41255 | 0.0 | 83.64 Neigh | 0.027422 | 0.027422 | 0.027422 | 0.0 | 5.56 Comm | 0.014087 | 0.014087 | 0.014087 | 0.0 | 2.86 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.08 Other | | 0.03875 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25177 ave 25177 max 25177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25177 Ave neighs/atom = 217.043 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581792 -515.70723 -515.70723 199.48167 70.59459 -369.10886 896.95929 -515.70723 0 1581800 -515.70937 -515.70937 414.58565 79.143651 399.96907 764.64423 -515.70937 0 1581900 -515.71023 -515.71023 12.499829 12.032973 9.5178352 15.948678 -515.71023 0 1582000 -515.71024 -515.71024 0.072460645 0.2810044 -0.17414255 0.11052009 -515.71024 0 1582100 -515.71024 -515.71024 -0.024117036 0.066267359 -0.049106716 -0.089511749 -515.71024 0 1582107 -515.71024 -515.71024 -0.018268276 -0.035832974 0.0067869875 -0.025758843 -515.71024 0 Loop time of 0.3917 on 1 procs for 315 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.707234066 -515.710243549 -515.710243549 Force two-norm initial, final = 0.803952 3.89441e-05 Force max component initial, final = 0.708307 2.83036e-05 Final line search alpha, max atom move = 1 2.83036e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30682 | 0.30682 | 0.30682 | 0.0 | 78.33 Neigh | 0.04466 | 0.04466 | 0.04466 | 0.0 | 11.40 Comm | 0.012001 | 0.012001 | 0.012001 | 0.0 | 3.06 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.07 Other | | 0.02785 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582107 -515.60918 -515.60918 233.19334 -79.716516 -356.88988 1136.1864 -515.60918 0 1582200 -515.61448 -515.61448 -22.54426 -41.524012 -20.203761 -5.9050082 -515.61448 0 1582300 -515.61449 -515.61449 -1.8281371 -1.5436489 -1.8859773 -2.0547851 -515.61449 0 1582400 -515.61449 -515.61449 1.04333 1.2899832 0.75022492 1.0897817 -515.61449 0 1582500 -515.61449 -515.61449 -0.0043960277 0.013071514 -0.035479354 0.0092197572 -515.61449 0 1582600 -515.61449 -515.61449 0.079018621 0.11526835 0.020051975 0.10173554 -515.61449 0 1582672 -515.61449 -515.61449 0.00014871924 -0.0006431412 0.001090309 -1.0101177e-06 -515.61449 0 Loop time of 0.699329 on 1 procs for 565 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.609177847 -515.614492863 -515.614492863 Force two-norm initial, final = 0.997147 1.00789e-06 Force max component initial, final = 0.897416 8.61519e-07 Final line search alpha, max atom move = 1 8.61519e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58763 | 0.58763 | 0.58763 | 0.0 | 84.03 Neigh | 0.036367 | 0.036367 | 0.036367 | 0.0 | 5.20 Comm | 0.01987 | 0.01987 | 0.01987 | 0.0 | 2.84 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.08 Other | | 0.05477 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582672 -515.49692 -515.49692 361.14968 -97.284934 -242.25735 1422.9913 -515.49692 0 1582700 -515.50414 -515.50414 128.14563 106.38301 115.88442 162.16946 -515.50414 0 1582800 -515.50475 -515.50475 -35.072737 -97.017118 -14.953894 6.7528006 -515.50475 0 1582900 -515.50476 -515.50476 -5.9810881 0.25720501 -6.9765954 -11.223874 -515.50476 0 1583000 -515.50476 -515.50476 0.96691812 2.5646086 0.23651097 0.099634738 -515.50476 0 1583100 -515.50476 -515.50476 -0.062336882 -0.0037533457 0.069285535 -0.25254284 -515.50476 0 1583200 -515.50476 -515.50476 -0.055894643 -0.016700307 -0.038039795 -0.11294383 -515.50476 0 1583300 -515.50476 -515.50476 -0.0015894906 -0.0011647158 0.00011075135 -0.0037145072 -515.50476 0 1583335 -515.50476 -515.50476 0.00021826667 9.0929133e-06 0.00010929068 0.00053641642 -515.50476 0 Loop time of 0.849455 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.496919552 -515.504764653 -515.504764653 Force two-norm initial, final = 1.21057 4.65642e-07 Force max component initial, final = 1.12427 4.2373e-07 Final line search alpha, max atom move = 1 4.2373e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69807 | 0.69807 | 0.69807 | 0.0 | 82.18 Neigh | 0.06016 | 0.06016 | 0.06016 | 0.0 | 7.08 Comm | 0.024812 | 0.024812 | 0.024812 | 0.0 | 2.92 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.08 Other | | 0.06561 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 107 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583335 -515.38172 -515.38172 440.63979 -154.02106 -129.36596 1605.3064 -515.38172 0 1583400 -515.39117 -515.39117 -4.9442078 -8.6063707 0.88764659 -7.1138992 -515.39117 0 1583500 -515.39128 -515.39128 -1.107397 -3.3811084 2.7685768 -2.7096593 -515.39128 0 1583600 -515.39129 -515.39129 -1.4298096 -1.4693801 -0.27329361 -2.546755 -515.39129 0 1583700 -515.39129 -515.39129 0.054507635 0.076109832 0.023972359 0.063440715 -515.39129 0 1583800 -515.39129 -515.39129 -0.0064193872 -0.043547641 0.0062785445 0.018010934 -515.39129 0 1583900 -515.39129 -515.39129 0.00056222917 0.0010200748 -0.00056410107 0.0012307137 -515.39129 0 1584000 -515.39129 -515.39129 0.0013853096 -0.00046253263 0.0021069233 0.0025115381 -515.39129 0 1584100 -515.39129 -515.39129 1.76025e-05 1.7263427e-05 1.6384055e-05 1.9160017e-05 -515.39129 0 1584200 -515.39129 -515.39129 -4.2385652e-10 -7.6050969e-10 1.5625947e-09 -2.0736546e-09 -515.39129 0 1584231 -515.39129 -515.39129 6.1430373e-09 1.5313141e-08 1.1246582e-09 1.9913131e-09 -515.39129 0 Loop time of 1.06421 on 1 procs for 896 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.381724198 -515.391285922 -515.391285922 Force two-norm initial, final = 1.35187 1.44323e-11 Force max component initial, final = 1.26882 1.21114e-11 Final line search alpha, max atom move = 1 1.21114e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90713 | 0.90713 | 0.90713 | 0.0 | 85.24 Neigh | 0.042724 | 0.042724 | 0.042724 | 0.0 | 4.01 Comm | 0.029848 | 0.029848 | 0.029848 | 0.0 | 2.80 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.08 Other | | 0.08351 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25160 ave 25160 max 25160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25160 Ave neighs/atom = 216.897 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584231 -515.27176 -515.27176 458.31241 -201.03973 -47.948773 1623.9257 -515.27176 0 1584300 -515.28077 -515.28077 -3.2265182 27.26726 -8.7892394 -28.157575 -515.28077 0 1584400 -515.28097 -515.28097 -0.78104826 -5.7862853 1.5606828 1.8824577 -515.28097 0 1584500 -515.28097 -515.28097 0.57716774 1.3357196 0.98290761 -0.58712402 -515.28097 0 1584600 -515.28097 -515.28097 1.3658018 0.77195725 3.8588795 -0.53343146 -515.28097 0 1584700 -515.28097 -515.28097 0.15386772 0.089940616 0.20147249 0.17019004 -515.28097 0 1584800 -515.28097 -515.28097 -0.0073434635 -0.022725605 -0.007728364 0.0084235787 -515.28097 0 1584900 -515.28097 -515.28097 0.0038080047 0.00087220303 0.010289079 0.00026273235 -515.28097 0 1585000 -515.28097 -515.28097 -1.3768998e-06 -5.6135777e-06 -6.6992063e-06 8.1820845e-06 -515.28097 0 1585087 -515.28097 -515.28097 1.2070565e-08 1.9049072e-08 -4.0001969e-09 2.116282e-08 -515.28097 0 Loop time of 1.0408 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.271758152 -515.280973134 -515.280973134 Force two-norm initial, final = 1.36915 3.15971e-11 Force max component initial, final = 1.28415 1.67327e-11 Final line search alpha, max atom move = 1 1.67327e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8768 | 0.8768 | 0.8768 | 0.0 | 84.24 Neigh | 0.051748 | 0.051748 | 0.051748 | 0.0 | 4.97 Comm | 0.029744 | 0.029744 | 0.029744 | 0.0 | 2.86 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.08 Other | | 0.08145 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25143 ave 25143 max 25143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25143 Ave neighs/atom = 216.75 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585087 -515.16961 -515.16961 464.16572 -108.58467 -77.733553 1578.8154 -515.16961 0 1585100 -515.17667 -515.17667 282.36397 -37.910601 521.67794 363.32457 -515.17667 0 1585200 -515.17795 -515.17795 2.5562087 26.288135 0.80085023 -19.420359 -515.17795 0 1585300 -515.17797 -515.17797 1.0514193 -1.3013199 3.6331257 0.82245204 -515.17797 0 1585400 -515.17798 -515.17798 -0.90290312 -1.1202692 -0.58408913 -1.0043511 -515.17798 0 1585500 -515.17798 -515.17798 0.035570516 0.038739512 0.041881066 0.026090969 -515.17798 0 1585600 -515.17798 -515.17798 2.5364641e-05 -7.9083825e-06 7.7280198e-07 8.3229502e-05 -515.17798 0 1585700 -515.17798 -515.17798 6.5156139e-11 5.0941143e-09 7.3673335e-09 -1.2265979e-08 -515.17798 0 1585734 -515.17798 -515.17798 -4.0006721e-09 -5.6682345e-09 -6.6472524e-09 3.1347042e-10 -515.17798 0 Loop time of 0.814355 on 1 procs for 647 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.169614159 -515.177975771 -515.177975771 Force two-norm initial, final = 1.32634 8.83583e-12 Force max component initial, final = 1.24899 5.26059e-12 Final line search alpha, max atom move = 1 5.26059e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67215 | 0.67215 | 0.67215 | 0.0 | 82.54 Neigh | 0.054056 | 0.054056 | 0.054056 | 0.0 | 6.64 Comm | 0.024052 | 0.024052 | 0.024052 | 0.0 | 2.95 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.08 Other | | 0.06333 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25100 ave 25100 max 25100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25100 Ave neighs/atom = 216.379 Neighbor list builds = 93 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585734 -515.07935 -515.07935 428.99218 -113.82652 -99.76096 1500.564 -515.07935 0 1585800 -515.08678 -515.08678 -34.040455 7.093385 -116.90265 7.6879027 -515.08678 0 1585900 -515.08685 -515.08685 -11.677695 -5.4691806 -17.685108 -11.878796 -515.08685 0 1586000 -515.08685 -515.08685 -0.11193643 -1.6230109 0.68901317 0.59818842 -515.08685 0 1586100 -515.08685 -515.08685 0.2663513 0.48840741 0.39501383 -0.084367334 -515.08685 0 1586200 -515.08685 -515.08685 -0.0027670043 0.0088389926 -0.033312344 0.016172338 -515.08685 0 1586300 -515.08685 -515.08685 -0.0017885433 -0.0081769043 0.00224314 0.00056813459 -515.08685 0 1586400 -515.08685 -515.08685 -0.0034596565 -0.0023885158 -0.0054889865 -0.0025014673 -515.08685 0 1586500 -515.08685 -515.08685 6.3645152e-07 2.0367415e-07 1.0727523e-06 6.3292812e-07 -515.08685 0 1586600 -515.08685 -515.08685 3.6015459e-09 -2.3631456e-10 6.6586155e-09 4.3823367e-09 -515.08685 0 1586700 -515.08685 -515.08685 9.5655289e-09 1.2497063e-08 1.0602147e-08 5.5973773e-09 -515.08685 0 1586748 -515.08685 -515.08685 1.1229389e-08 4.5650553e-09 1.4771457e-08 1.4351654e-08 -515.08685 0 Loop time of 1.19471 on 1 procs for 1014 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.079348062 -515.086850063 -515.086850063 Force two-norm initial, final = 1.25971 1.74741e-11 Force max component initial, final = 1.18753 1.16945e-11 Final line search alpha, max atom move = 1 1.16945e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0191 | 1.0191 | 1.0191 | 0.0 | 85.30 Neigh | 0.044894 | 0.044894 | 0.044894 | 0.0 | 3.76 Comm | 0.03383 | 0.03383 | 0.03383 | 0.0 | 2.83 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.08 Other | | 0.0957 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586748 -515.00239 -515.00239 338.29477 -276.40162 -82.642419 1373.9284 -515.00239 0 1586800 -515.00798 -515.00798 -47.380612 -89.928326 -13.533121 -38.680387 -515.00798 0 1586900 -515.00806 -515.00806 0.25862231 -2.0309742 -1.1186092 3.9254503 -515.00806 0 1587000 -515.00807 -515.00807 0.21423489 1.2387393 -0.88150416 0.28546948 -515.00807 0 1587100 -515.00807 -515.00807 -0.041939566 -0.10114106 0.070139961 -0.094817599 -515.00807 0 1587200 -515.00807 -515.00807 0.0022554188 0.032010463 0.070245818 -0.095490025 -515.00807 0 1587300 -515.00807 -515.00807 0.00034101981 0.0010844131 0.0014820129 -0.0015433665 -515.00807 0 1587400 -515.00807 -515.00807 0.00011889428 0.00019306699 0.00022846932 -6.4853456e-05 -515.00807 0 1587500 -515.00807 -515.00807 -1.8075872e-08 -7.2372159e-08 1.8532952e-08 -3.8841004e-10 -515.00807 0 1587600 -515.00807 -515.00807 3.4767213e-09 -1.4549232e-09 -4.785136e-10 1.2363601e-08 -515.00807 0 1587629 -515.00807 -515.00807 -3.747232e-09 -3.5115503e-09 -3.1603278e-10 -7.414113e-09 -515.00807 0 Loop time of 1.05861 on 1 procs for 881 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.002387644 -515.008065703 -515.008065703 Force two-norm initial, final = 1.16679 9.46876e-12 Force max component initial, final = 1.08772 5.86898e-12 Final line search alpha, max atom move = 1 5.86898e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88658 | 0.88658 | 0.88658 | 0.0 | 83.75 Neigh | 0.056277 | 0.056277 | 0.056277 | 0.0 | 5.32 Comm | 0.030411 | 0.030411 | 0.030411 | 0.0 | 2.87 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.08 Other | | 0.08425 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 97 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587629 -514.9368 -514.9368 261.24099 -313.52154 -70.653019 1167.8975 -514.9368 0 1587700 -514.94085 -514.94085 -2.2958958 31.841828 -26.272003 -12.457511 -514.94085 0 1587800 -514.94086 -514.94086 -0.21280058 -0.39849942 -0.27830931 0.038406994 -514.94086 0 1587900 -514.94086 -514.94086 -0.18682597 0.036827992 0.14980016 -0.74710605 -514.94086 0 1588000 -514.94086 -514.94086 -0.089814869 -0.14519785 -0.083425785 -0.040820969 -514.94086 0 1588100 -514.94086 -514.94086 0.00049998739 -0.0052515472 0.003197965 0.0035535444 -514.94086 0 1588200 -514.94086 -514.94086 0.002373759 0.0023799076 0.004619366 0.00012200343 -514.94086 0 1588300 -514.94086 -514.94086 0.00018190016 9.3803756e-05 0.00024635269 0.00020554404 -514.94086 0 1588400 -514.94086 -514.94086 1.9009489e-05 1.8748226e-05 2.0487236e-05 1.7793005e-05 -514.94086 0 1588500 -514.94086 -514.94086 -7.1781901e-08 -8.4926598e-08 -7.731451e-08 -5.3104594e-08 -514.94086 0 1588504 -514.94086 -514.94086 -5.067842e-09 -4.3188293e-09 -3.684569e-08 2.5960993e-08 -514.94086 0 Loop time of 1.04204 on 1 procs for 875 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.936800967 -514.940864783 -514.940864783 Force two-norm initial, final = 1.00623 3.7032e-11 Force max component initial, final = 0.924853 2.91833e-11 Final line search alpha, max atom move = 1 2.91833e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89608 | 0.89608 | 0.89608 | 0.0 | 85.99 Neigh | 0.029472 | 0.029472 | 0.029472 | 0.0 | 2.83 Comm | 0.029969 | 0.029969 | 0.029969 | 0.0 | 2.88 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.09 Other | | 0.0854 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588504 -514.88264 -514.88264 195.9959 -259.18393 -89.764301 936.93593 -514.88264 0 1588600 -514.88534 -514.88534 13.536453 22.688456 10.137225 7.7836778 -514.88534 0 1588700 -514.88535 -514.88535 -1.9465075 2.470285 -5.9000318 -2.4097758 -514.88535 0 1588800 -514.88535 -514.88535 -0.46509734 0.96445994 -3.9196463 1.5598944 -514.88535 0 1588900 -514.88535 -514.88535 -0.090847474 -0.22243845 -0.12367188 0.073567905 -514.88535 0 1589000 -514.88535 -514.88535 -0.26621224 -0.19744929 -0.3237731 -0.27741434 -514.88535 0 1589043 -514.88535 -514.88535 0.093389396 0.0795648 0.11856064 0.082042749 -514.88535 0 Loop time of 0.65435 on 1 procs for 539 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.882635412 -514.885350129 -514.885350129 Force two-norm initial, final = 0.812705 0.000161462 Force max component initial, final = 0.742105 9.39216e-05 Final line search alpha, max atom move = 1 9.39216e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54727 | 0.54727 | 0.54727 | 0.0 | 83.64 Neigh | 0.035455 | 0.035455 | 0.035455 | 0.0 | 5.42 Comm | 0.018929 | 0.018929 | 0.018929 | 0.0 | 2.89 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.08 Other | | 0.05205 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589043 -514.84004 -514.84004 144.06069 -200.44254 -88.599488 721.22411 -514.84004 0 1589100 -514.84166 -514.84166 -0.61120788 -51.144386 32.247403 17.063359 -514.84166 0 1589200 -514.84168 -514.84168 -2.4488822 1.4747001 -5.3651846 -3.456162 -514.84168 0 1589300 -514.84168 -514.84168 -0.80860779 -1.1848187 -0.36238134 -0.87862332 -514.84168 0 1589400 -514.84168 -514.84168 0.047015679 0.08984813 -0.21200248 0.26320139 -514.84168 0 1589500 -514.84168 -514.84168 -0.0018184874 -0.00098123171 -0.0016151015 -0.0028591289 -514.84168 0 1589600 -514.84168 -514.84168 0.00030736428 0.0012364633 -0.0022223278 0.0019079573 -514.84168 0 1589700 -514.84168 -514.84168 -6.0261415e-07 2.214945e-05 -1.2018325e-05 -1.1938967e-05 -514.84168 0 1589800 -514.84168 -514.84168 1.4194529e-08 7.229045e-08 -2.4176238e-08 -5.5306252e-09 -514.84168 0 1589900 -514.84168 -514.84168 -1.5206004e-08 -1.5140299e-08 -4.8740025e-08 1.8262313e-08 -514.84168 0 1589927 -514.84168 -514.84168 5.5562786e-09 -1.9262689e-08 2.0601442e-08 1.5330083e-08 -514.84168 0 Loop time of 1.00237 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.840038051 -514.841684138 -514.841684138 Force two-norm initial, final = 0.62807 3.11728e-11 Force max component initial, final = 0.57134 1.63222e-11 Final line search alpha, max atom move = 1 1.63222e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85974 | 0.85974 | 0.85974 | 0.0 | 85.77 Neigh | 0.031734 | 0.031734 | 0.031734 | 0.0 | 3.17 Comm | 0.0284 | 0.0284 | 0.0284 | 0.0 | 2.83 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.08 Other | | 0.08148 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589927 -514.80965 -514.80965 106.4166 -126.98998 -71.880548 518.12033 -514.80965 0 1590000 -514.81049 -514.81049 -5.227053 -10.135875 -1.7169009 -3.8283827 -514.81049 0 1590100 -514.8105 -514.8105 -0.90541696 -2.565996 0.22489177 -0.37514662 -514.8105 0 1590200 -514.8105 -514.8105 0.39625194 -0.072569645 0.53405685 0.72726862 -514.8105 0 1590300 -514.8105 -514.8105 -0.15271379 0.56888921 -1.1229947 0.095964084 -514.8105 0 1590384 -514.8105 -514.8105 -0.0036534362 0.0053428649 0.00041759391 -0.016720767 -514.8105 0 Loop time of 0.540663 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.809651993 -514.810499119 -514.810499119 Force two-norm initial, final = 0.44859 1.76326e-05 Force max component initial, final = 0.410496 1.32468e-05 Final line search alpha, max atom move = 1 1.32468e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45818 | 0.45818 | 0.45818 | 0.0 | 84.74 Neigh | 0.022132 | 0.022132 | 0.022132 | 0.0 | 4.09 Comm | 0.015661 | 0.015661 | 0.015661 | 0.0 | 2.90 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.09 Other | | 0.04413 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590384 -514.79175 -514.79175 63.040403 -56.420704 -59.631189 305.1731 -514.79175 0 1590400 -514.79202 -514.79202 -10.047932 8.8660554 -15.849737 -23.160114 -514.79202 0 1590500 -514.79206 -514.79206 0.17646254 0.21480145 0.30876053 0.0058256329 -514.79206 0 1590600 -514.79206 -514.79206 -0.019360808 -0.11325493 0.38591494 -0.33074243 -514.79206 0 1590666 -514.79206 -514.79206 0.061975972 -0.063537327 0.075104141 0.1743611 -514.79206 0 Loop time of 0.349024 on 1 procs for 282 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.791754956 -514.792056717 -514.792056717 Force two-norm initial, final = 0.26375 0.000213618 Force max component initial, final = 0.241804 0.000138151 Final line search alpha, max atom move = 1 0.000138151 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29623 | 0.29623 | 0.29623 | 0.0 | 84.87 Neigh | 0.012886 | 0.012886 | 0.012886 | 0.0 | 3.69 Comm | 0.01011 | 0.01011 | 0.01011 | 0.0 | 2.90 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.09 Other | | 0.02943 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590666 -514.78643 -514.78643 18.593565 13.05396 -48.558144 91.28488 -514.78643 0 1590700 -514.78647 -514.78647 1.015456 -1.5413824 -4.5898627 9.1776131 -514.78647 0 1590800 -514.78647 -514.78647 0.72512377 1.1053906 1.0086919 0.061288806 -514.78647 0 1590900 -514.78647 -514.78647 -0.74328714 -0.71960544 -0.29975901 -1.210497 -514.78647 0 1591000 -514.78647 -514.78647 0.0047221765 -0.04544145 0.0081390073 0.051468972 -514.78647 0 1591100 -514.78647 -514.78647 -0.00012988069 -0.0031809085 -0.0017294874 0.0045207539 -514.78647 0 1591200 -514.78647 -514.78647 -1.6914305e-07 2.2248806e-06 2.8255029e-06 -5.5578127e-06 -514.78647 0 1591300 -514.78647 -514.78647 4.0682628e-08 1.799343e-08 1.2647605e-07 -2.2421599e-08 -514.78647 0 1591400 -514.78647 -514.78647 3.6464433e-09 4.9219474e-09 6.7964418e-10 5.3377384e-09 -514.78647 0 1591439 -514.78647 -514.78647 -4.8543032e-10 -3.9350868e-09 1.6956253e-09 7.8317052e-10 -514.78647 0 Loop time of 0.873232 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.786429832 -514.786466553 -514.786466553 Force two-norm initial, final = 0.087516 5.73474e-12 Force max component initial, final = 0.0723337 3.11816e-12 Final line search alpha, max atom move = 1 3.11816e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76229 | 0.76229 | 0.76229 | 0.0 | 87.30 Neigh | 0.012068 | 0.012068 | 0.012068 | 0.0 | 1.38 Comm | 0.024151 | 0.024151 | 0.024151 | 0.0 | 2.77 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.09 Other | | 0.0738 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591439 -514.79369 -514.79369 -25.367728 82.039476 -38.069133 -120.07353 -514.79369 0 1591500 -514.79375 -514.79375 -0.56100161 2.5215736 -1.108064 -3.0965144 -514.79375 0 1591600 -514.79375 -514.79375 -0.84590771 -0.92705291 -0.06454854 -1.5461217 -514.79375 0 1591700 -514.79375 -514.79375 -0.22547525 0.52485569 -0.66168872 -0.53959271 -514.79375 0 1591800 -514.79375 -514.79375 0.010249908 0.013640615 0.0068031828 0.010305927 -514.79375 0 1591900 -514.79375 -514.79375 -0.00010358038 0.00026976727 0.00042393768 -0.0010044461 -514.79375 0 1591963 -514.79375 -514.79375 -7.1520424e-08 -2.7520155e-07 4.323475e-07 -3.7170722e-07 -514.79375 0 Loop time of 0.589172 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.79369247 -514.793748818 -514.793748818 Force two-norm initial, final = 0.124151 3.44729e-09 Force max component initial, final = 0.0951472 8.95071e-10 Final line search alpha, max atom move = 1 8.95071e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5165 | 0.5165 | 0.5165 | 0.0 | 87.67 Neigh | 0.0055907 | 0.0055907 | 0.0055907 | 0.0 | 0.95 Comm | 0.016598 | 0.016598 | 0.016598 | 0.0 | 2.82 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.09 Other | | 0.04987 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591963 -514.8135 -514.8135 -66.985733 150.91752 -27.170362 -324.70436 -514.8135 0 1592000 -514.81383 -514.81383 0.016543731 -11.331784 9.3423949 2.03902 -514.81383 0 1592100 -514.81385 -514.81385 -0.60076622 -1.2907917 -0.36003996 -0.15146704 -514.81385 0 1592200 -514.81385 -514.81385 -0.47711101 2.2148987 -2.7147924 -0.93143932 -514.81385 0 1592300 -514.81385 -514.81385 -0.24000304 -0.42802223 0.25033483 -0.54232173 -514.81385 0 1592400 -514.81385 -514.81385 0.037585112 0.010931599 0.11063746 -0.0088137254 -514.81385 0 1592500 -514.81385 -514.81385 0.014950741 0.016779091 0.036324079 -0.0082509456 -514.81385 0 1592592 -514.81385 -514.81385 -0.00015602403 -0.00037639724 -0.00029431393 0.00020263907 -514.81385 0 Loop time of 0.764941 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.813497358 -514.813850543 -514.813850543 Force two-norm initial, final = 0.297709 7.76899e-07 Force max component initial, final = 0.257293 2.98218e-07 Final line search alpha, max atom move = 1 2.98218e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65065 | 0.65065 | 0.65065 | 0.0 | 85.06 Neigh | 0.028081 | 0.028081 | 0.028081 | 0.0 | 3.67 Comm | 0.021821 | 0.021821 | 0.021821 | 0.0 | 2.85 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.08 Other | | 0.06361 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592592 -514.84571 -514.84571 -104.64049 220.29382 -15.14822 -519.06707 -514.84571 0 1592600 -514.8464 -514.8464 -4.9754681 -24.656375 25.296697 -15.566727 -514.8464 0 1592700 -514.84662 -514.84662 3.7475956 7.1899653 0.90423405 3.1485875 -514.84662 0 1592800 -514.84662 -514.84662 1.3623834 2.0445673 2.4785081 -0.43592508 -514.84662 0 1592900 -514.84662 -514.84662 -0.072554227 0.74040656 -1.3469271 0.38885789 -514.84662 0 1593000 -514.84662 -514.84662 0.031368304 0.056720701 0.032070925 0.0053132847 -514.84662 0 1593100 -514.84662 -514.84662 -0.0051538813 -0.00101871 -0.0052549913 -0.0091879426 -514.84662 0 1593154 -514.84662 -514.84662 -0.00066964463 -0.00073713204 -0.00037466802 -0.00089713382 -514.84662 0 Loop time of 0.6291 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.845713252 -514.846622243 -514.846622243 Force two-norm initial, final = 0.468311 9.71482e-07 Force max component initial, final = 0.411279 7.10876e-07 Final line search alpha, max atom move = 1 7.10876e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54128 | 0.54128 | 0.54128 | 0.0 | 86.04 Neigh | 0.017766 | 0.017766 | 0.017766 | 0.0 | 2.82 Comm | 0.017794 | 0.017794 | 0.017794 | 0.0 | 2.83 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.09 Other | | 0.05153 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593154 -514.89003 -514.89003 -127.45867 304.50225 -0.41092441 -686.46734 -514.89003 0 1593200 -514.89164 -514.89164 -11.300497 -39.502306 18.181361 -12.580547 -514.89164 0 1593300 -514.89169 -514.89169 -4.2117604 0.83823744 -5.2965407 -8.1769779 -514.89169 0 1593400 -514.89169 -514.89169 -1.6426756 -0.14850479 -1.6818654 -3.0976565 -514.89169 0 1593500 -514.89169 -514.89169 -0.084535848 0.10377907 0.46610827 -0.82349488 -514.89169 0 1593600 -514.89169 -514.89169 -0.016547453 -0.01514914 -0.019050864 -0.015442355 -514.89169 0 1593700 -514.89169 -514.89169 -0.0001082866 -9.5578463e-05 -0.00012086415 -0.0001084172 -514.89169 0 1593800 -514.89169 -514.89169 -7.0102595e-08 -4.065248e-07 -7.7328622e-08 2.7354564e-07 -514.89169 0 1593900 -514.89169 -514.89169 -7.3161732e-09 -1.0587592e-08 -5.2824462e-09 -6.0784811e-09 -514.89169 0 1594000 -514.89169 -514.89169 3.6469915e-10 8.2557312e-09 5.3333467e-09 -1.249498e-08 -514.89169 0 1594100 -514.89169 -514.89169 -9.1176465e-10 -1.255037e-10 -2.3445139e-09 -2.6527635e-10 -514.89169 0 1594200 -514.89169 -514.89169 -4.2834007e-10 -1.0567914e-09 -7.664415e-11 -1.5158461e-10 -514.89169 0 1594227 -514.89169 -514.89169 5.7865209e-09 3.4197262e-09 6.3648281e-09 7.5750085e-09 -514.89169 0 Loop time of 1.25297 on 1 procs for 1073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.890033155 -514.891692403 -514.891692403 Force two-norm initial, final = 0.624227 8.43418e-12 Force max component initial, final = 0.543865 6.00192e-12 Final line search alpha, max atom move = 1 6.00192e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0847 | 1.0847 | 1.0847 | 0.0 | 86.57 Neigh | 0.024801 | 0.024801 | 0.024801 | 0.0 | 1.98 Comm | 0.03524 | 0.03524 | 0.03524 | 0.0 | 2.81 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.08 Other | | 0.1069 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594227 -514.94603 -514.94603 -191.09886 305.66156 13.345692 -892.30384 -514.94603 0 1594300 -514.94872 -514.94872 -7.0879031 16.393763 -21.144876 -16.512596 -514.94872 0 1594400 -514.94875 -514.94875 -2.168578 2.0090622 0.52861127 -9.0434074 -514.94875 0 1594500 -514.94875 -514.94875 1.9646241 3.3643114 -0.14325721 2.6728181 -514.94875 0 1594600 -514.94875 -514.94875 0.2379262 -0.11799148 -0.082435514 0.91420559 -514.94875 0 1594700 -514.94876 -514.94876 0.59262503 0.74776995 0.64984221 0.38026292 -514.94876 0 1594800 -514.94876 -514.94876 0.070177544 0.10973781 0.064577271 0.036217552 -514.94876 0 1594899 -514.94876 -514.94876 -0.012223406 -0.069355609 0.0034258284 0.029259564 -514.94876 0 Loop time of 0.80215 on 1 procs for 672 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.946028862 -514.948755023 -514.948755023 Force two-norm initial, final = 0.784478 7.00303e-05 Force max component initial, final = 0.706858 5.49254e-05 Final line search alpha, max atom move = 1 5.49254e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6848 | 0.6848 | 0.6848 | 0.0 | 85.37 Neigh | 0.026843 | 0.026843 | 0.026843 | 0.0 | 3.35 Comm | 0.022897 | 0.022897 | 0.022897 | 0.0 | 2.85 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.08 Other | | 0.06683 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594899 -515.01463 -515.01463 -306.58699 235.72828 23.454429 -1178.9437 -515.01463 0 1594900 -515.01485 -515.01485 260.45673 345.72351 282.53474 153.11194 -515.01485 0 1595000 -515.0191 -515.0191 -1.4717333 -18.783265 4.2595872 10.108478 -515.0191 0 1595100 -515.01911 -515.01911 -1.6886141 0.2446648 -5.4022451 0.091737916 -515.01911 0 1595200 -515.01911 -515.01911 -2.5363705 -1.8464401 -4.3704969 -1.3921744 -515.01911 0 1595300 -515.01911 -515.01911 -0.57813778 -0.60019284 -0.61470902 -0.51951149 -515.01911 0 1595400 -515.01911 -515.01911 -0.014429431 0.034913709 -0.0021060116 -0.07609599 -515.01911 0 1595500 -515.01911 -515.01911 0.0063669689 0.033142255 0.018433663 -0.032475012 -515.01911 0 1595600 -515.01911 -515.01911 7.1742509e-05 3.8428209e-05 -5.3534566e-05 0.00023033388 -515.01911 0 1595700 -515.01911 -515.01911 -2.9618663e-06 -2.9899769e-06 -3.0793915e-06 -2.8162305e-06 -515.01911 0 1595761 -515.01911 -515.01911 -1.8895647e-08 -6.8136727e-08 4.5003841e-08 -3.3554055e-08 -515.01911 0 Loop time of 1.01278 on 1 procs for 862 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.014625951 -515.019114821 -515.019114821 Force two-norm initial, final = 0.995377 7.06392e-11 Force max component initial, final = 0.93377 5.3946e-11 Final line search alpha, max atom move = 1 5.3946e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86269 | 0.86269 | 0.86269 | 0.0 | 85.18 Neigh | 0.035648 | 0.035648 | 0.035648 | 0.0 | 3.52 Comm | 0.029052 | 0.029052 | 0.029052 | 0.0 | 2.87 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.09 Other | | 0.08436 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595761 -515.09938 -515.09938 -433.30339 118.578 44.290068 -1462.7782 -515.09938 0 1595800 -515.10552 -515.10552 -166.66189 -50.661705 -157.5302 -291.79375 -515.10552 0 1595900 -515.10609 -515.10609 54.080921 90.194588 59.834932 12.213242 -515.10609 0 1596000 -515.10611 -515.10611 0.50809641 0.89711425 0.66345953 -0.036284544 -515.10611 0 1596100 -515.10611 -515.10611 -0.18503932 -0.15381772 -0.2146459 -0.18665433 -515.10611 0 1596200 -515.10611 -515.10611 0.00079182404 0.0010384602 0.00075530687 0.00058170502 -515.10611 0 1596300 -515.10611 -515.10611 -1.7703615e-05 -1.0977726e-05 -2.3888815e-05 -1.8244305e-05 -515.10611 0 1596400 -515.10611 -515.10611 1.7848181e-08 1.4011863e-07 -2.45837e-08 -6.1990382e-08 -515.10611 0 1596471 -515.10611 -515.10611 3.3050849e-09 2.5755264e-09 3.5087209e-09 3.8310075e-09 -515.10611 0 Loop time of 0.860572 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.09938156 -515.106106197 -515.106106197 Force two-norm initial, final = 1.21076 6.40152e-12 Force max component initial, final = 1.15825 3.03374e-12 Final line search alpha, max atom move = 1 3.03374e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71197 | 0.71197 | 0.71197 | 0.0 | 82.73 Neigh | 0.054645 | 0.054645 | 0.054645 | 0.0 | 6.35 Comm | 0.025344 | 0.025344 | 0.025344 | 0.0 | 2.95 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.08 Other | | 0.06775 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596471 -515.20394 -515.20394 -547.51516 -34.201014 38.916178 -1647.2606 -515.20394 0 1596500 -515.21164 -515.21164 -3.9856375 -14.323262 -99.296969 101.66332 -515.21164 0 1596600 -515.2125 -515.2125 0.088691758 -10.345555 -0.28169405 10.893324 -515.2125 0 1596700 -515.21253 -515.21253 -7.2993139 -9.6510698 -12.156068 -0.090803563 -515.21253 0 1596800 -515.21253 -515.21253 0.10215021 0.14485023 0.020919472 0.14068094 -515.21253 0 1596900 -515.21253 -515.21253 -0.054803015 -0.046701643 -0.059320347 -0.058387053 -515.21253 0 1597000 -515.21253 -515.21253 0.01568627 0.011259269 0.011129115 0.024670426 -515.21253 0 1597100 -515.21253 -515.21253 -0.00078866097 -0.0023367629 0.0063509102 -0.0063801302 -515.21253 0 1597200 -515.21253 -515.21253 0.00018580329 0.0016212585 0.001588491 -0.0026523396 -515.21253 0 1597300 -515.21253 -515.21253 7.9152143e-08 2.5279488e-07 3.4260319e-07 -3.5794164e-07 -515.21253 0 1597393 -515.21253 -515.21253 9.8087334e-10 -3.8450703e-09 4.6415474e-09 2.1461429e-09 -515.21253 0 Loop time of 1.09824 on 1 procs for 922 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.203941925 -515.212529375 -515.212529375 Force two-norm initial, final = 1.35956 7.50587e-12 Force max component initial, final = 1.30378 3.67172e-12 Final line search alpha, max atom move = 1 3.67172e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90653 | 0.90653 | 0.90653 | 0.0 | 82.54 Neigh | 0.071569 | 0.071569 | 0.071569 | 0.0 | 6.52 Comm | 0.032749 | 0.032749 | 0.032749 | 0.0 | 2.98 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.09 Other | | 0.08624 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 134 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597393 -515.32764 -515.32764 -544.62276 21.744239 14.304543 -1669.9171 -515.32764 0 1597400 -515.33408 -515.33408 -241.75727 -247.72436 -285.71217 -191.83528 -515.33408 0 1597500 -515.33692 -515.33692 3.0000209 -18.216733 27.294678 -0.07788228 -515.33692 0 1597600 -515.33697 -515.33697 11.723187 12.594495 17.740616 4.8344508 -515.33697 0 1597700 -515.33697 -515.33697 -1.109468 -3.3620578 -4.2104451 4.2440988 -515.33697 0 1597800 -515.33697 -515.33697 0.7809487 -0.24874797 4.3529781 -1.7613841 -515.33697 0 1597900 -515.33698 -515.33698 0.15293424 0.59399298 0.54578957 -0.68097985 -515.33698 0 1598000 -515.33698 -515.33698 -0.017206546 0.077069909 -0.52132053 0.39263098 -515.33698 0 1598100 -515.33698 -515.33698 -0.027835017 -0.38249982 0.24218115 0.056813616 -515.33698 0 1598200 -515.33698 -515.33698 -0.0022294723 0.0051778386 -0.0024545121 -0.0094117434 -515.33698 0 1598300 -515.33698 -515.33698 -0.001397279 -0.00036979658 -0.0020844884 -0.0017375521 -515.33698 0 1598400 -515.33698 -515.33698 -9.4272561e-06 4.2502383e-05 -0.0001128665 4.2082349e-05 -515.33698 0 1598500 -515.33698 -515.33698 -9.1536414e-08 4.7999928e-07 -5.0121991e-07 -2.5338862e-07 -515.33698 0 1598600 -515.33698 -515.33698 4.7459963e-08 5.3350514e-08 1.4815155e-08 7.4214219e-08 -515.33698 0 1598700 -515.33698 -515.33698 4.4339341e-09 2.5943862e-09 8.5328332e-10 9.8541328e-09 -515.33698 0 1598759 -515.33698 -515.33698 2.6389039e-09 2.6613482e-09 5.4496261e-10 4.710401e-09 -515.33698 0 Loop time of 1.64512 on 1 procs for 1366 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.327635145 -515.336975328 -515.336975328 Force two-norm initial, final = 1.38316 4.53725e-12 Force max component initial, final = 1.32105 3.72667e-12 Final line search alpha, max atom move = 1 3.72667e-12 Iterations, force evaluations = 1366 2732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3858 | 1.3858 | 1.3858 | 0.0 | 84.24 Neigh | 0.07708 | 0.07708 | 0.07708 | 0.0 | 4.69 Comm | 0.04722 | 0.04722 | 0.04722 | 0.0 | 2.87 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.02 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.09 Other | | 0.1333 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 140 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598759 -515.46358 -515.46358 -444.89969 176.24712 89.472866 -1600.419 -515.46358 0 1598800 -515.47213 -515.47213 -10.186056 117.11814 -105.68152 -41.994779 -515.47213 0 1598900 -515.47266 -515.47266 -0.42217421 -0.33853025 -2.5296938 1.6017014 -515.47266 0 1599000 -515.47267 -515.47267 0.01969035 0.0030409741 -0.78284764 0.83887771 -515.47267 0 1599100 -515.47267 -515.47267 0.0021234634 -0.0064680334 0.011170703 0.0016677202 -515.47267 0 1599200 -515.47267 -515.47267 -3.0902529e-05 -4.607163e-05 -2.6919029e-05 -1.9716928e-05 -515.47267 0 1599300 -515.47267 -515.47267 7.5086128e-07 4.5982956e-07 9.6870207e-07 8.240522e-07 -515.47267 0 1599400 -515.47267 -515.47267 -2.2547497e-08 -5.0665854e-08 -1.1581033e-08 -5.3956052e-09 -515.47267 0 1599500 -515.47267 -515.47267 -1.1040695e-08 -7.5602494e-09 -5.7930535e-09 -1.9768781e-08 -515.47267 0 1599501 -515.47267 -515.47267 -4.0940643e-09 -9.6061677e-09 -5.9172773e-09 3.2412523e-09 -515.47267 0 Loop time of 0.897288 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.463575022 -515.472670882 -515.472670882 Force two-norm initial, final = 1.33989 9.44518e-12 Force max component initial, final = 1.26546 7.59152e-12 Final line search alpha, max atom move = 1 7.59152e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75318 | 0.75318 | 0.75318 | 0.0 | 83.94 Neigh | 0.04484 | 0.04484 | 0.04484 | 0.0 | 5.00 Comm | 0.02606 | 0.02606 | 0.02606 | 0.0 | 2.90 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.09 Other | | 0.07226 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599501 -515.6026 -515.6026 -337.74738 278.16377 169.54826 -1460.9542 -515.6026 0 1599600 -515.61056 -515.61056 94.259507 140.53843 81.004383 61.235702 -515.61056 0 1599700 -515.61061 -515.61061 -4.0915975 -7.3797294 -5.682765 0.78770197 -515.61061 0 1599800 -515.61061 -515.61061 3.6920108 2.7604704 0.19677199 8.11879 -515.61061 0 1599900 -515.61061 -515.61061 -0.32329203 -0.36358722 -0.26483864 -0.34145022 -515.61061 0 1600000 -515.61061 -515.61061 0.017279958 0.067327825 0.16588305 -0.181371 -515.61061 0 1600100 -515.61061 -515.61061 0.020114006 0.063295925 0.031861121 -0.034815028 -515.61061 0 1600200 -515.61061 -515.61061 0.0036443786 0.0049756448 0.0021067972 0.0038506937 -515.61061 0 1600300 -515.61061 -515.61061 8.3752769e-07 -2.3673564e-07 -5.6043178e-06 8.3536365e-06 -515.61061 0 1600375 -515.61061 -515.61061 1.7255809e-09 1.3882956e-08 -1.7476682e-08 8.770469e-09 -515.61061 0 Loop time of 1.0666 on 1 procs for 874 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.602601496 -515.61061285 -515.61061285 Force two-norm initial, final = 1.24667 2.46145e-11 Force max component initial, final = 1.15472 1.38087e-11 Final line search alpha, max atom move = 1 1.38087e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89062 | 0.89062 | 0.89062 | 0.0 | 83.50 Neigh | 0.057568 | 0.057568 | 0.057568 | 0.0 | 5.40 Comm | 0.031218 | 0.031218 | 0.031218 | 0.0 | 2.93 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.09 Other | | 0.08609 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 102 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600375 -515.73442 -515.73442 -232.97113 307.8382 257.86157 -1264.6131 -515.73442 0 1600400 -515.73985 -515.73985 270.36279 225.28956 203.19229 382.60651 -515.73985 0 1600500 -515.74066 -515.74066 -14.447385 -8.4108946 -5.1770775 -29.754182 -515.74066 0 1600600 -515.74067 -515.74067 1.4918182 2.5618725 3.5391917 -1.6256096 -515.74067 0 1600700 -515.74067 -515.74067 0.47659416 -2.9133343 3.3596907 0.98342612 -515.74067 0 1600800 -515.74067 -515.74067 0.28026849 0.56510568 -0.10264389 0.37834367 -515.74067 0 1600900 -515.74067 -515.74067 0.014856515 -0.014390157 0.02305463 0.035905072 -515.74067 0 1601000 -515.74067 -515.74067 0.016913988 -0.12720738 0.090975162 0.086974181 -515.74067 0 1601100 -515.74067 -515.74067 0.00046801734 -0.007630864 0.0055911029 0.0034438131 -515.74067 0 1601200 -515.74067 -515.74067 -3.3875093e-05 -9.8640917e-05 2.7564496e-05 -3.0548859e-05 -515.74067 0 1601300 -515.74067 -515.74067 -1.2856398e-07 -1.0739764e-07 -9.3255717e-08 -1.8503858e-07 -515.74067 0 1601400 -515.74067 -515.74067 3.7013656e-09 9.242793e-10 4.6012249e-09 5.5785925e-09 -515.74067 0 1601423 -515.74067 -515.74067 -1.0369864e-09 -1.1123807e-09 -1.4922331e-09 -5.0634546e-10 -515.74067 0 Loop time of 1.21238 on 1 procs for 1048 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.734422732 -515.740667862 -515.740667862 Force two-norm initial, final = 1.10546 2.2534e-12 Force max component initial, final = 0.999233 1.17876e-12 Final line search alpha, max atom move = 1 1.17876e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0338 | 1.0338 | 1.0338 | 0.0 | 85.27 Neigh | 0.04308 | 0.04308 | 0.04308 | 0.0 | 3.55 Comm | 0.034724 | 0.034724 | 0.034724 | 0.0 | 2.86 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.09 Other | | 0.09954 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 83 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601423 -515.84749 -515.84749 -185.58527 141.75228 334.91477 -1033.4229 -515.84749 0 1601500 -515.85159 -515.85159 -1.2080912 3.023543 -4.5670302 -2.0807864 -515.85159 0 1601600 -515.85162 -515.85162 -3.087816 -6.8942526 -3.9871387 1.6179433 -515.85162 0 1601700 -515.85162 -515.85162 -0.12051448 -0.012417794 -0.22510822 -0.12401742 -515.85162 0 1601800 -515.85162 -515.85162 -4.4441241e-05 -0.0028053335 0.0022703011 0.0004017087 -515.85162 0 1601900 -515.85162 -515.85162 -2.2544687e-05 -1.3933597e-05 -7.5010983e-06 -4.6199365e-05 -515.85162 0 1601924 -515.85162 -515.85162 -2.4282162e-06 4.7068657e-08 2.332993e-06 -9.6647101e-06 -515.85162 0 Loop time of 0.643459 on 1 procs for 501 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.847486562 -515.851621672 -515.851621672 Force two-norm initial, final = 0.912263 7.98356e-09 Force max component initial, final = 0.816384 7.63676e-09 Final line search alpha, max atom move = 1 7.63676e-09 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53615 | 0.53615 | 0.53615 | 0.0 | 83.32 Neigh | 0.03489 | 0.03489 | 0.03489 | 0.0 | 5.42 Comm | 0.01879 | 0.01879 | 0.01879 | 0.0 | 2.92 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.08 Other | | 0.05297 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601924 -515.93049 -515.93049 -213.3883 -164.75117 331.86208 -807.27582 -515.93049 0 1602000 -515.93279 -515.93279 6.5534194 37.787912 -20.829789 2.7021356 -515.93279 0 1602100 -515.93283 -515.93283 -0.42258751 3.1194644 -2.5138242 -1.8734028 -515.93283 0 1602200 -515.93283 -515.93283 -1.2606681 -0.46449202 -0.68444749 -2.6330647 -515.93283 0 1602300 -515.93283 -515.93283 -0.30197198 -0.4545243 -0.29455095 -0.15684068 -515.93283 0 1602400 -515.93283 -515.93283 0.032674039 0.037699925 0.027553437 0.032768757 -515.93283 0 1602500 -515.93283 -515.93283 0.0022183372 0.0098435606 -0.007428787 0.0042402379 -515.93283 0 1602600 -515.93283 -515.93283 9.6251411e-06 -0.00014534587 9.4270496e-05 7.9950801e-05 -515.93283 0 1602700 -515.93283 -515.93283 -1.2551956e-07 -1.0003036e-07 -1.2047077e-07 -1.5605754e-07 -515.93283 0 1602796 -515.93283 -515.93283 -7.7886411e-09 2.3995696e-08 -5.7522678e-09 -4.1609352e-08 -515.93283 0 Loop time of 1.05248 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.930485735 -515.932833733 -515.932833733 Force two-norm initial, final = 0.733067 3.85604e-11 Force max component initial, final = 0.637641 3.28704e-11 Final line search alpha, max atom move = 1 3.28704e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89009 | 0.89009 | 0.89009 | 0.0 | 84.57 Neigh | 0.044959 | 0.044959 | 0.044959 | 0.0 | 4.27 Comm | 0.030938 | 0.030938 | 0.030938 | 0.0 | 2.94 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.08 Other | | 0.08544 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25102 ave 25102 max 25102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25102 Ave neighs/atom = 216.397 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602796 -515.97782 -515.97782 -141.72144 -341.30054 377.67618 -461.53995 -515.97782 0 1602800 -515.97835 -515.97835 37.092828 -108.64164 242.19565 -22.275524 -515.97835 0 1602900 -515.97858 -515.97858 4.4290124 3.269658 8.3046626 1.7127167 -515.97858 0 1603000 -515.97859 -515.97859 0.61227648 3.2420219 -0.95295285 -0.45223958 -515.97859 0 1603100 -515.97859 -515.97859 0.63471771 -0.74459398 1.4908319 1.1579152 -515.97859 0 1603200 -515.97859 -515.97859 -0.11195267 -0.057255149 -0.064076803 -0.21452605 -515.97859 0 1603290 -515.97859 -515.97859 -0.034854848 0.063129966 -0.021775754 -0.14591876 -515.97859 0 Loop time of 0.588803 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.977820182 -515.978586494 -515.978586494 Force two-norm initial, final = 0.555472 0.000156832 Force max component initial, final = 0.364502 0.000115248 Final line search alpha, max atom move = 1 0.000115248 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50342 | 0.50342 | 0.50342 | 0.0 | 85.50 Neigh | 0.019753 | 0.019753 | 0.019753 | 0.0 | 3.35 Comm | 0.016653 | 0.016653 | 0.016653 | 0.0 | 2.83 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.08 Other | | 0.04838 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603290 -515.98692 -515.98692 -57.731343 -508.22664 421.08996 -86.057352 -515.98692 0 1603300 -515.98705 -515.98705 13.879539 8.5909744 -51.704778 84.752421 -515.98705 0 1603400 -515.98707 -515.98707 -2.8480595 -3.6056275 0.29288634 -5.2314374 -515.98707 0 1603500 -515.98707 -515.98707 -2.4808678 -0.53616371 -3.4468354 -3.4596044 -515.98707 0 1603600 -515.98707 -515.98707 -0.10777495 0.021994254 0.2048614 -0.5501805 -515.98707 0 1603700 -515.98707 -515.98707 -0.12427188 0.53909929 -0.3071499 -0.60476501 -515.98707 0 1603800 -515.98707 -515.98707 1.1074765e-06 0.00059449382 -0.0010601467 0.00046897533 -515.98707 0 1603900 -515.98707 -515.98707 4.3889448e-07 1.0299531e-06 3.0850419e-07 -2.1773855e-08 -515.98707 0 1604000 -515.98707 -515.98707 -1.7416217e-09 -9.1520057e-09 -3.9376764e-09 7.864817e-09 -515.98707 0 1604010 -515.98707 -515.98707 -7.502446e-10 -6.5746108e-08 -1.3843989e-08 7.7339363e-08 -515.98707 0 Loop time of 0.823828 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.986923769 -515.98707145 -515.98707145 Force two-norm initial, final = 0.526735 8.35063e-11 Force max component initial, final = 0.401339 6.10731e-11 Final line search alpha, max atom move = 1 6.10731e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72637 | 0.72637 | 0.72637 | 0.0 | 88.17 Neigh | 0.004446 | 0.004446 | 0.004446 | 0.0 | 0.54 Comm | 0.022576 | 0.022576 | 0.022576 | 0.0 | 2.74 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.09 Other | | 0.06955 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604010 -515.9627 -515.9627 106.74325 -468.14771 497.9694 290.40806 -515.9627 0 1604100 -515.96308 -515.96308 1.7854944 2.4233016 1.0915577 1.8416239 -515.96308 0 1604200 -515.96308 -515.96308 -2.0118142 -3.0477029 -1.2057523 -1.7819874 -515.96308 0 1604300 -515.96308 -515.96308 -0.43324988 -1.0388537 0.12559788 -0.38649377 -515.96308 0 1604400 -515.96308 -515.96308 -0.0088033289 -0.10914696 -0.040795751 0.12353272 -515.96308 0 1604500 -515.96308 -515.96308 -0.14587846 -0.17976588 -0.20026473 -0.057604778 -515.96308 0 1604600 -515.96308 -515.96308 0.058164758 0.22807623 0.08868829 -0.14227024 -515.96308 0 1604700 -515.96308 -515.96308 -0.047186438 -0.084117361 -0.062627877 0.0051859229 -515.96308 0 1604800 -515.96308 -515.96308 0.00052929721 -0.00093714203 0.002657115 -0.00013208139 -515.96308 0 1604900 -515.96308 -515.96308 2.4521489e-05 -5.2940853e-06 3.480702e-05 4.4051531e-05 -515.96308 0 1605000 -515.96308 -515.96308 5.7748413e-08 5.5842202e-07 1.4021284e-06 -1.7873051e-06 -515.96308 0 1605100 -515.96308 -515.96308 2.7453844e-09 2.3895402e-10 3.3928747e-09 4.6043244e-09 -515.96308 0 1605200 -515.96308 -515.96308 3.0114095e-09 1.0017213e-08 4.6226422e-09 -5.6056263e-09 -515.96308 0 1605244 -515.96308 -515.96308 -1.2369165e-10 1.0558086e-10 -1.9249001e-09 1.4482443e-09 -515.96308 0 Loop time of 1.39626 on 1 procs for 1234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.962699892 -515.963079929 -515.963079929 Force two-norm initial, final = 0.591322 2.49545e-12 Force max component initial, final = 0.393226 1.51977e-12 Final line search alpha, max atom move = 1 1.51977e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2219 | 1.2219 | 1.2219 | 0.0 | 87.51 Neigh | 0.020598 | 0.020598 | 0.020598 | 0.0 | 1.48 Comm | 0.038817 | 0.038817 | 0.038817 | 0.0 | 2.78 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.09 Other | | 0.1135 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25150 ave 25150 max 25150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25150 Ave neighs/atom = 216.81 Neighbor list builds = 34 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605244 -516.00424 -516.00424 -196.5757 -57.662578 -65.232745 -466.83178 -516.00424 0 1605300 -516.0049 -516.0049 -2.995545 -8.8570713 8.9665836 -9.0961474 -516.0049 0 1605400 -516.00492 -516.00492 -1.7110009 -1.2917786 -0.92982065 -2.9114035 -516.00492 0 1605500 -516.00492 -516.00492 0.17382565 0.45352152 -0.65751055 0.72546598 -516.00492 0 1605600 -516.00492 -516.00492 1.3973088 4.9565853 0.35043803 -1.1150969 -516.00492 0 1605700 -516.00492 -516.00492 -0.003627837 -0.15748558 0.0023213778 0.14428069 -516.00492 0 1605800 -516.00492 -516.00492 0.092920776 0.058535316 0.13716379 0.08306322 -516.00492 0 1605900 -516.00492 -516.00492 0.058712124 0.080783244 0.026661166 0.068691961 -516.00492 0 1606000 -516.00492 -516.00492 0.0031260561 0.037042663 -0.0291152 0.0014507052 -516.00492 0 1606100 -516.00492 -516.00492 -0.00014771838 3.1980002e-05 -0.00015326179 -0.00032187336 -516.00492 0 1606121 -516.00492 -516.00492 2.1001344e-06 5.5815389e-05 -0.0001275636 7.8048613e-05 -516.00492 0 Loop time of 1.01014 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.004237081 -516.004916578 -516.004916578 Force two-norm initial, final = 0.392122 1.47743e-07 Force max component initial, final = 0.368659 1.00724e-07 Final line search alpha, max atom move = 1 1.00724e-07 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87431 | 0.87431 | 0.87431 | 0.0 | 86.55 Neigh | 0.024255 | 0.024255 | 0.024255 | 0.0 | 2.40 Comm | 0.028464 | 0.028464 | 0.028464 | 0.0 | 2.82 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.08 Other | | 0.08206 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606121 -515.96167 -515.96167 180.73075 -457.00425 527.56897 471.62752 -515.96167 0 1606200 -515.96244 -515.96244 -8.0038866 21.335227 -7.7028839 -37.644002 -515.96244 0 1606300 -515.96245 -515.96245 -0.87676953 -1.0683997 -0.77649818 -0.78541067 -515.96245 0 1606400 -515.96245 -515.96245 -0.40054034 -0.015394728 -0.45808175 -0.72814454 -515.96245 0 1606463 -515.96245 -515.96245 0.0043509476 -0.010505294 0.013627964 0.0099301726 -515.96245 0 Loop time of 0.423735 on 1 procs for 342 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.961672584 -515.962450358 -515.962450358 Force two-norm initial, final = 0.675634 2.35654e-05 Force max component initial, final = 0.416577 1.07597e-05 Final line search alpha, max atom move = 1 1.07597e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34615 | 0.34615 | 0.34615 | 0.0 | 81.69 Neigh | 0.031227 | 0.031227 | 0.031227 | 0.0 | 7.37 Comm | 0.012694 | 0.012694 | 0.012694 | 0.0 | 3.00 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.08 Other | | 0.03328 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606463 -515.90393 -515.90393 178.11363 -490.26813 434.15891 590.4501 -515.90393 0 1606500 -515.90505 -515.90505 3.3295044 -30.521637 18.945343 21.564807 -515.90505 0 1606600 -515.9051 -515.9051 0.75948173 0.039126569 -0.6007027 2.8400213 -515.9051 0 1606700 -515.9051 -515.9051 -0.69323811 -0.62426119 -0.55895843 -0.8964947 -515.9051 0 1606800 -515.9051 -515.9051 0.0486504 0.3610131 0.11369138 -0.32875328 -515.9051 0 1606882 -515.9051 -515.9051 0.0017118486 0.060275686 -0.034740965 -0.020399175 -515.9051 0 Loop time of 0.509221 on 1 procs for 419 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.903928408 -515.905096301 -515.905096301 Force two-norm initial, final = 0.712519 5.8334e-05 Force max component initial, final = 0.466276 4.7616e-05 Final line search alpha, max atom move = 1 4.7616e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42047 | 0.42047 | 0.42047 | 0.0 | 82.57 Neigh | 0.03294 | 0.03294 | 0.03294 | 0.0 | 6.47 Comm | 0.01516 | 0.01516 | 0.01516 | 0.0 | 2.98 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.08 Other | | 0.04016 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606882 -515.84162 -515.84162 178.20144 -450.98785 370.13897 615.45321 -515.84162 0 1606900 -515.84276 -515.84276 -41.106267 38.315862 -39.145393 -122.48927 -515.84276 0 1607000 -515.84289 -515.84289 0.49515942 0.29764808 1.0345278 0.15330235 -515.84289 0 1607100 -515.84289 -515.84289 -0.97966754 0.37796281 -1.0384877 -2.2784777 -515.84289 0 1607200 -515.84289 -515.84289 0.35562357 0.46330397 -0.0099037052 0.61347044 -515.84289 0 1607300 -515.84289 -515.84289 0.032618623 0.04598955 0.0050428325 0.046823487 -515.84289 0 1607400 -515.84289 -515.84289 0.009166562 -0.0011334649 0.014570473 0.014062678 -515.84289 0 1607500 -515.84289 -515.84289 9.0879724e-05 0.00010172342 -1.2132766e-05 0.00018304852 -515.84289 0 1607541 -515.84289 -515.84289 -8.8333658e-05 -0.00028860129 9.0143565e-05 -6.6543246e-05 -515.84289 0 Loop time of 0.763563 on 1 procs for 659 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.841615899 -515.842894542 -515.842894542 Force two-norm initial, final = 0.688888 2.47073e-07 Force max component initial, final = 0.486072 2.28004e-07 Final line search alpha, max atom move = 1 2.28004e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65747 | 0.65747 | 0.65747 | 0.0 | 86.11 Neigh | 0.021613 | 0.021613 | 0.021613 | 0.0 | 2.83 Comm | 0.021679 | 0.021679 | 0.021679 | 0.0 | 2.84 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.09 Other | | 0.06199 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607541 -515.78065 -515.78065 114.36604 -531.54901 295.48685 579.16026 -515.78065 0 1607600 -515.78172 -515.78172 -2.7507611 -3.3624468 -3.921103 -0.96873345 -515.78172 0 1607700 -515.78174 -515.78174 0.024851071 0.43976036 0.59438605 -0.9595932 -515.78174 0 1607800 -515.78174 -515.78174 -0.33183948 0.50678298 0.45734944 -1.9596509 -515.78174 0 1607900 -515.78174 -515.78174 0.026551696 0.020316749 0.034321755 0.025016584 -515.78174 0 1608000 -515.78174 -515.78174 1.9622691e-07 -1.5878044e-06 -2.2944597e-07 2.4059311e-06 -515.78174 0 1608100 -515.78174 -515.78174 1.1937679e-09 5.0351116e-09 1.4814252e-09 -2.9352331e-09 -515.78174 0 1608125 -515.78174 -515.78174 1.1765976e-08 2.7654511e-09 1.8078665e-08 1.4453812e-08 -515.78174 0 Loop time of 0.731662 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.780649782 -515.781742742 -515.781742742 Force two-norm initial, final = 0.679359 2.25554e-11 Force max component initial, final = 0.457459 1.42794e-11 Final line search alpha, max atom move = 1 1.42794e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60932 | 0.60932 | 0.60932 | 0.0 | 83.28 Neigh | 0.04184 | 0.04184 | 0.04184 | 0.0 | 5.72 Comm | 0.021214 | 0.021214 | 0.021214 | 0.0 | 2.90 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.08 Other | | 0.05858 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608125 -515.72649 -515.72649 97.719438 -431.5652 198.15175 526.57176 -515.72649 0 1608200 -515.72726 -515.72726 5.6387919 6.8749389 -8.2002529 18.24169 -515.72726 0 1608300 -515.72728 -515.72728 -1.9120874 3.753935 -5.3988197 -4.0913776 -515.72728 0 1608400 -515.72728 -515.72728 -3.3765459 -3.2188554 -0.86122296 -6.0495593 -515.72728 0 1608500 -515.72728 -515.72728 -0.092610119 -0.74699962 0.26054186 0.2086274 -515.72728 0 1608600 -515.72728 -515.72728 0.18236261 0.29646298 0.11576335 0.13486149 -515.72728 0 1608700 -515.72728 -515.72728 -0.0077032412 -0.02491266 0.021948312 -0.020145375 -515.72728 0 1608800 -515.72728 -515.72728 -0.0014176934 -0.0055587499 -0.00036393487 0.0016696045 -515.72728 0 1608862 -515.72728 -515.72728 -2.4960755e-05 -2.9124389e-05 -2.0114692e-05 -2.5643184e-05 -515.72728 0 Loop time of 0.888804 on 1 procs for 737 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.726486046 -515.727277159 -515.727277159 Force two-norm initial, final = 0.573167 1.24316e-07 Force max component initial, final = 0.415953 2.39253e-08 Final line search alpha, max atom move = 1 2.39253e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76422 | 0.76422 | 0.76422 | 0.0 | 85.98 Neigh | 0.026235 | 0.026235 | 0.026235 | 0.0 | 2.95 Comm | 0.024879 | 0.024879 | 0.024879 | 0.0 | 2.80 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.08 Other | | 0.07256 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608862 -515.68304 -515.68304 111.51072 -256.47003 142.97268 448.02952 -515.68304 0 1608900 -515.68348 -515.68348 20.16621 59.851501 -33.50998 34.157107 -515.68348 0 1609000 -515.68351 -515.68351 -0.080459084 0.1756602 0.37379171 -0.79082916 -515.68351 0 1609100 -515.68351 -515.68351 0.22113266 0.34990432 -0.026518525 0.3400122 -515.68351 0 1609200 -515.68351 -515.68351 0.00049400097 0.00057501504 0.0015515036 -0.00064451572 -515.68351 0 1609300 -515.68351 -515.68351 -6.7597094e-07 -5.3947559e-07 -5.9305711e-07 -8.9538011e-07 -515.68351 0 1609400 -515.68351 -515.68351 2.5121552e-09 5.0387968e-09 3.9005926e-09 -1.4029238e-09 -515.68351 0 1609471 -515.68351 -515.68351 9.3998426e-09 3.939633e-09 1.1405651e-08 1.2854244e-08 -515.68351 0 Loop time of 0.69376 on 1 procs for 609 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.683038151 -515.683508234 -515.683508234 Force two-norm initial, final = 0.432534 1.39941e-11 Force max component initial, final = 0.353934 1.01538e-11 Final line search alpha, max atom move = 1 1.01538e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6006 | 0.6006 | 0.6006 | 0.0 | 86.57 Neigh | 0.01753 | 0.01753 | 0.01753 | 0.0 | 2.53 Comm | 0.019104 | 0.019104 | 0.019104 | 0.0 | 2.75 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.08 Other | | 0.05584 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609471 -515.65274 -515.65274 78.291811 -105.99283 45.623444 295.24482 -515.65274 0 1609500 -515.65288 -515.65288 -4.657324 -17.267864 2.3946861 0.901206 -515.65288 0 1609600 -515.6529 -515.6529 2.6384844 1.8097549 2.9024732 3.2032252 -515.6529 0 1609700 -515.6529 -515.6529 -0.98860332 -1.2701802 -1.1917709 -0.50385888 -515.6529 0 1609800 -515.6529 -515.6529 -0.87491681 -1.31279 -0.75682717 -0.5551333 -515.6529 0 1609900 -515.6529 -515.6529 -0.0036883195 -0.0035706631 0.026186333 -0.033680629 -515.6529 0 1610000 -515.6529 -515.6529 -0.00045794204 -0.00030859107 -1.8896525e-05 -0.0010463385 -515.6529 0 1610100 -515.6529 -515.6529 -1.3801584e-06 -1.7498958e-05 1.1105093e-05 2.2533902e-06 -515.6529 0 1610200 -515.6529 -515.6529 -3.7725921e-08 -4.9753686e-08 -4.086382e-08 -2.2560258e-08 -515.6529 0 1610300 -515.6529 -515.6529 -8.8212749e-10 -1.852196e-09 -7.6406072e-10 -3.0125721e-11 -515.6529 0 1610400 -515.6529 -515.6529 -1.5094427e-09 -2.8947062e-09 1.0168389e-10 -1.7353058e-09 -515.6529 0 1610435 -515.6529 -515.6529 -7.4064017e-09 -1.2115998e-08 -6.7603012e-09 -3.3429058e-09 -515.6529 0 Loop time of 1.12413 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.65273603 -515.652902713 -515.652902713 Force two-norm initial, final = 0.255191 1.13757e-11 Force max component initial, final = 0.233255 9.57302e-12 Final line search alpha, max atom move = 1 9.57302e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9864 | 0.9864 | 0.9864 | 0.0 | 87.75 Neigh | 0.012351 | 0.012351 | 0.012351 | 0.0 | 1.10 Comm | 0.03088 | 0.03088 | 0.03088 | 0.0 | 2.75 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.09 Other | | 0.09333 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610435 -515.63696 -515.63696 39.16473 53.997403 -44.472107 107.96889 -515.63696 0 1610500 -515.63697 -515.63697 -0.58468415 -0.6462569 -1.6292528 0.52145729 -515.63697 0 1610600 -515.63697 -515.63697 0.41619586 0.74995591 -0.11977064 0.6184023 -515.63697 0 1610700 -515.63698 -515.63698 -0.088264487 -0.63204493 -0.14844799 0.51569946 -515.63698 0 1610800 -515.63698 -515.63698 0.0032096607 0.025691782 0.015696947 -0.031759746 -515.63698 0 1610900 -515.63698 -515.63698 0.094483647 0.12506963 0.11292248 0.045458838 -515.63698 0 1611000 -515.63698 -515.63698 -0.019551006 -0.036691651 -0.020507962 -0.0014534054 -515.63698 0 1611100 -515.63698 -515.63698 0.00170882 0.0061997265 0.0050599983 -0.0061332647 -515.63698 0 1611200 -515.63698 -515.63698 -2.4831279e-05 2.7958254e-05 -7.7546216e-05 -2.4905876e-05 -515.63698 0 1611300 -515.63698 -515.63698 -8.3099156e-09 -2.3248086e-08 1.5684209e-08 -1.736587e-08 -515.63698 0 1611400 -515.63698 -515.63698 1.1773853e-08 -1.1164891e-09 1.8088706e-08 1.8349342e-08 -515.63698 0 1611416 -515.63698 -515.63698 -2.3707015e-09 -5.424878e-09 -1.0577312e-09 -6.2949535e-10 -515.63698 0 Loop time of 1.11536 on 1 procs for 981 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.636959483 -515.636975108 -515.636975108 Force two-norm initial, final = 0.10239 5.18439e-12 Force max component initial, final = 0.0853042 4.2861e-12 Final line search alpha, max atom move = 1 4.2861e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98254 | 0.98254 | 0.98254 | 0.0 | 88.09 Neigh | 0.0089197 | 0.0089197 | 0.0089197 | 0.0 | 0.80 Comm | 0.030361 | 0.030361 | 0.030361 | 0.0 | 2.72 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.09 Other | | 0.09233 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25159 ave 25159 max 25159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25159 Ave neighs/atom = 216.888 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611416 -515.63589 -515.63589 -21.146492 179.9265 -113.83012 -129.53586 -515.63589 0 1611500 -515.63602 -515.63602 6.3142888 3.8715398 -0.068613551 15.13994 -515.63602 0 1611600 -515.63602 -515.63602 -1.4018179 -1.1991207 -1.353202 -1.6531308 -515.63602 0 1611700 -515.63602 -515.63602 0.088473713 0.15341551 0.25354083 -0.14153519 -515.63602 0 1611800 -515.63602 -515.63602 0.03353398 0.013759383 0.056443404 0.030399153 -515.63602 0 1611900 -515.63602 -515.63602 -0.00030361013 -0.0076821545 -0.0010160979 0.0077874219 -515.63602 0 1611913 -515.63602 -515.63602 -0.0042597001 -0.0027064145 -0.014325479 0.0042527931 -515.63602 0 Loop time of 0.585761 on 1 procs for 497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.635886576 -515.636022909 -515.636022909 Force two-norm initial, final = 0.202549 1.20607e-05 Force max component initial, final = 0.14216 1.13188e-05 Final line search alpha, max atom move = 1 1.13188e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51195 | 0.51195 | 0.51195 | 0.0 | 87.40 Neigh | 0.0084951 | 0.0084951 | 0.0084951 | 0.0 | 1.45 Comm | 0.015971 | 0.015971 | 0.015971 | 0.0 | 2.73 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.09 Other | | 0.0487 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611913 -515.65017 -515.65017 -55.861152 271.57979 -152.96386 -286.19939 -515.65017 0 1612000 -515.65055 -515.65055 -2.4311024 -12.386205 5.3572921 -0.26439416 -515.65055 0 1612100 -515.65056 -515.65056 -0.54887757 0.22957239 -1.224227 -0.65197809 -515.65056 0 1612200 -515.65056 -515.65056 -0.62429049 -0.98485648 1.6299865 -2.5180015 -515.65056 0 1612297 -515.65056 -515.65056 -0.010253096 -0.0098690772 -0.014873062 -0.0060171497 -515.65056 0 Loop time of 0.456151 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.650167314 -515.650560544 -515.650560544 Force two-norm initial, final = 0.345017 2.41196e-05 Force max component initial, final = 0.226121 1.17508e-05 Final line search alpha, max atom move = 1 1.17508e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38363 | 0.38363 | 0.38363 | 0.0 | 84.10 Neigh | 0.023168 | 0.023168 | 0.023168 | 0.0 | 5.08 Comm | 0.013063 | 0.013063 | 0.013063 | 0.0 | 2.86 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.08 Other | | 0.03586 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25184 ave 25184 max 25184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25184 Ave neighs/atom = 217.103 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612297 -515.67935 -515.67935 -97.836229 381.11253 -172.58927 -502.03195 -515.67935 0 1612300 -515.6795 -515.6795 -20.80582 -291.01188 378.08529 -149.49087 -515.6795 0 1612400 -515.68021 -515.68021 -0.84130789 0.34087804 -1.0795321 -1.7852696 -515.68021 0 1612500 -515.68022 -515.68022 -0.049097818 -0.23075119 0.02783745 0.055620284 -515.68022 0 1612600 -515.68022 -515.68022 -0.056040346 -0.017566912 -0.027061601 -0.12349253 -515.68022 0 1612669 -515.68022 -515.68022 -0.00087516698 -0.003122373 0.00078125391 -0.00028438185 -515.68022 0 Loop time of 0.462446 on 1 procs for 372 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679353743 -515.680215849 -515.680215849 Force two-norm initial, final = 0.529774 2.98113e-06 Force max component initial, final = 0.396621 2.46612e-06 Final line search alpha, max atom move = 1 2.46612e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37777 | 0.37777 | 0.37777 | 0.0 | 81.69 Neigh | 0.034664 | 0.034664 | 0.034664 | 0.0 | 7.50 Comm | 0.013672 | 0.013672 | 0.013672 | 0.0 | 2.96 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.07 Other | | 0.03591 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25196 ave 25196 max 25196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25196 Ave neighs/atom = 217.207 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612669 -515.71968 -515.71968 -117.23257 487.31558 -263.72346 -575.28984 -515.71968 0 1612700 -515.72079 -515.72079 -76.399737 -76.749137 -48.199138 -104.25094 -515.72079 0 1612800 -515.72093 -515.72093 1.7065511 -16.597271 12.650517 9.0664068 -515.72093 0 1612900 -515.72094 -515.72094 -1.6542113 6.4562491 -7.6940411 -3.724842 -515.72094 0 1613000 -515.72094 -515.72094 0.68348544 3.18882 -1.7355005 0.59713684 -515.72094 0 1613100 -515.72094 -515.72094 -0.39088941 -1.2153915 -1.2323515 1.2750748 -515.72094 0 1613200 -515.72094 -515.72094 0.073436389 0.026268721 0.14748995 0.046550499 -515.72094 0 1613274 -515.72094 -515.72094 -0.030192183 0.068071675 -0.11086206 -0.047786169 -515.72094 0 Loop time of 0.752245 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.71968014 -515.720944567 -515.720944567 Force two-norm initial, final = 0.646619 0.000115931 Force max component initial, final = 0.454447 8.75691e-05 Final line search alpha, max atom move = 1 8.75691e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60202 | 0.60202 | 0.60202 | 0.0 | 80.03 Neigh | 0.07176 | 0.07176 | 0.07176 | 0.0 | 9.54 Comm | 0.022643 | 0.022643 | 0.022643 | 0.0 | 3.01 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.08 Other | | 0.05511 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613274 -515.76603 -515.76603 -110.46517 519.92166 -290.60243 -560.71476 -515.76603 0 1613300 -515.76715 -515.76715 -111.09892 -75.110373 -134.20064 -123.98573 -515.76715 0 1613400 -515.7674 -515.7674 -1.0583631 -0.24360481 -0.98198303 -1.9495016 -515.7674 0 1613500 -515.7674 -515.7674 2.2493062 2.3548901 2.2456688 2.1473597 -515.7674 0 1613600 -515.7674 -515.7674 -2.9092963 -2.6600119 -2.4777676 -3.5901093 -515.7674 0 1613700 -515.7674 -515.7674 -0.027092573 0.0088872812 -0.13110987 0.040944868 -515.7674 0 1613726 -515.7674 -515.7674 0.080983069 0.068905564 0.084322549 0.089721094 -515.7674 0 Loop time of 0.568734 on 1 procs for 452 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.766032748 -515.767398793 -515.767398793 Force two-norm initial, final = 0.662894 0.000114632 Force max component initial, final = 0.442867 7.08735e-05 Final line search alpha, max atom move = 1 7.08735e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46741 | 0.46741 | 0.46741 | 0.0 | 82.18 Neigh | 0.040706 | 0.040706 | 0.040706 | 0.0 | 7.16 Comm | 0.016559 | 0.016559 | 0.016559 | 0.0 | 2.91 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.08 Other | | 0.0435 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613726 -515.81233 -515.81233 -76.716068 573.14537 -339.35931 -463.93426 -515.81233 0 1613800 -515.81337 -515.81337 -20.6388 -38.478361 -5.2090253 -18.229015 -515.81337 0 1613900 -515.81338 -515.81338 0.48942471 -0.5169486 0.019779732 1.965443 -515.81338 0 1614000 -515.81338 -515.81338 0.041501956 0.030103391 0.0397589 0.054643576 -515.81338 0 1614100 -515.81338 -515.81338 0.0011422507 0.0014921137 0.00088071544 0.001053923 -515.81338 0 1614200 -515.81338 -515.81338 -1.3055467e-08 -6.446191e-07 5.6496159e-07 4.04911e-08 -515.81338 0 1614207 -515.81338 -515.81338 4.2288091e-07 3.0724178e-07 3.7435884e-07 5.8704212e-07 -515.81338 0 Loop time of 0.593836 on 1 procs for 481 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.812330832 -515.813382816 -515.813382816 Force two-norm initial, final = 0.654914 6.02123e-10 Force max component initial, final = 0.452611 4.63647e-10 Final line search alpha, max atom move = 1 4.63647e-10 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49915 | 0.49915 | 0.49915 | 0.0 | 84.06 Neigh | 0.030348 | 0.030348 | 0.030348 | 0.0 | 5.11 Comm | 0.016828 | 0.016828 | 0.016828 | 0.0 | 2.83 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.08 Other | | 0.04693 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614207 -515.84697 -515.84697 -68.13839 536.31773 -422.30419 -318.42871 -515.84697 0 1614300 -515.84757 -515.84757 -6.2912991 -1.6106927 -20.641305 3.3780998 -515.84757 0 1614400 -515.84757 -515.84757 0.46912192 2.2061175 1.3987672 -2.1975189 -515.84757 0 1614500 -515.84758 -515.84758 0.039721724 0.033467331 0.042242884 0.043454958 -515.84758 0 1614563 -515.84758 -515.84758 0.0027737993 -0.014288786 -0.001934493 0.024544677 -515.84758 0 Loop time of 0.420278 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.846973735 -515.847575492 -515.847575492 Force two-norm initial, final = 0.603032 2.54212e-05 Force max component initial, final = 0.423483 1.93823e-05 Final line search alpha, max atom move = 1 1.93823e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35795 | 0.35795 | 0.35795 | 0.0 | 85.17 Neigh | 0.015983 | 0.015983 | 0.015983 | 0.0 | 3.80 Comm | 0.01233 | 0.01233 | 0.01233 | 0.0 | 2.93 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.09 Other | | 0.0336 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614563 -515.85949 -515.85949 -41.89665 461.171 -450.86427 -135.99668 -515.85949 0 1614600 -515.85966 -515.85966 -7.0960966 -25.33551 2.5117743 1.5354455 -515.85966 0 1614700 -515.85967 -515.85967 8.6448982 15.813287 6.514397 3.6070108 -515.85967 0 1614800 -515.85967 -515.85967 1.3784465 -0.11069846 1.8178212 2.4282168 -515.85967 0 1614900 -515.85967 -515.85967 -0.076671052 -1.1378161 0.72264781 0.18515518 -515.85967 0 1615000 -515.85967 -515.85967 0.10696602 0.025188464 0.17551516 0.12019443 -515.85967 0 1615100 -515.85967 -515.85967 -0.00016624553 -0.0088365167 0.0077930731 0.00054470701 -515.85967 0 1615200 -515.85967 -515.85967 -0.00041408066 0.00060162816 0.0021209282 -0.0039647983 -515.85967 0 1615300 -515.85967 -515.85967 3.537804e-07 9.8450024e-06 -8.985172e-06 2.0151073e-07 -515.85967 0 1615400 -515.85967 -515.85967 4.9852664e-09 7.6395193e-09 1.5037189e-08 -7.720909e-09 -515.85967 0 1615429 -515.85967 -515.85967 1.2396998e-09 2.270565e-09 -7.1093095e-09 8.5578441e-09 -515.85967 0 Loop time of 0.995434 on 1 procs for 866 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85949311 -515.859667066 -515.859667066 Force two-norm initial, final = 0.522023 2.15399e-11 Force max component initial, final = 0.364117 6.757e-12 Final line search alpha, max atom move = 1 6.757e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86413 | 0.86413 | 0.86413 | 0.0 | 86.81 Neigh | 0.023582 | 0.023582 | 0.023582 | 0.0 | 2.37 Comm | 0.02728 | 0.02728 | 0.02728 | 0.0 | 2.74 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.08 Other | | 0.07943 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615429 -515.84156 -515.84156 34.346166 382.30684 -442.28006 163.01172 -515.84156 0 1615500 -515.84179 -515.84179 -1.9716506 -5.6516753 15.054053 -15.31733 -515.84179 0 1615600 -515.84179 -515.84179 1.56089 4.3689981 3.3677148 -3.0540429 -515.84179 0 1615700 -515.8418 -515.8418 1.1197949 1.8709032 -0.84860334 2.3370848 -515.8418 0 1615800 -515.8418 -515.8418 0.025309885 -0.085894711 -0.030802874 0.19262724 -515.8418 0 1615900 -515.8418 -515.8418 -1.0453967 -1.5089671 -0.028715703 -1.5985073 -515.8418 0 1616000 -515.8418 -515.8418 -0.0067217798 -0.00600588 0.0096323754 -0.023791835 -515.8418 0 1616100 -515.8418 -515.8418 -0.001911142 -0.003530342 -0.002383332 0.00018024786 -515.8418 0 1616200 -515.8418 -515.8418 -1.2859985e-06 -1.2644843e-05 -1.2861419e-05 2.1648266e-05 -515.8418 0 1616300 -515.8418 -515.8418 -9.6384533e-08 1.4068218e-08 -2.4270591e-08 -2.7895123e-07 -515.8418 0 1616309 -515.8418 -515.8418 1.607277e-08 8.7427259e-09 4.2434571e-08 -2.9589882e-09 -515.8418 0 Loop time of 1.01874 on 1 procs for 880 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.841557904 -515.841795714 -515.841795714 Force two-norm initial, final = 0.482903 3.61315e-11 Force max component initial, final = 0.349188 3.35115e-11 Final line search alpha, max atom move = 1 3.35115e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89771 | 0.89771 | 0.89771 | 0.0 | 88.12 Neigh | 0.010303 | 0.010303 | 0.010303 | 0.0 | 1.01 Comm | 0.027277 | 0.027277 | 0.027277 | 0.0 | 2.68 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.08 Other | | 0.0824 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616309 -515.78909 -515.78909 81.187968 158.01963 -429.97263 515.5169 -515.78909 0 1616400 -515.79037 -515.79037 8.2608814 9.3725859 -11.250161 26.660219 -515.79037 0 1616500 -515.79038 -515.79038 1.449575 -1.7233624 3.4971255 2.574962 -515.79038 0 1616600 -515.79038 -515.79038 1.7516723 3.1810925 0.86423062 1.2096937 -515.79038 0 1616700 -515.79038 -515.79038 0.0039232725 -0.015683323 0.025652495 0.0018006449 -515.79038 0 1616800 -515.79038 -515.79038 0.0045104051 0.008715582 0.0067214675 -0.0019058341 -515.79038 0 1616900 -515.79038 -515.79038 -1.7943763e-05 1.3288721e-05 2.1177137e-05 -8.8297149e-05 -515.79038 0 1617000 -515.79038 -515.79038 -1.2808341e-06 -3.3934773e-06 -4.9448128e-07 4.5456161e-08 -515.79038 0 1617017 -515.79038 -515.79038 1.2593917e-07 -3.5464765e-06 -5.7022018e-06 9.6264958e-06 -515.79038 0 Loop time of 0.838088 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.789085541 -515.790380035 -515.790380035 Force two-norm initial, final = 0.566647 9.29018e-09 Force max component initial, final = 0.407026 7.59955e-09 Final line search alpha, max atom move = 1 7.59955e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72586 | 0.72586 | 0.72586 | 0.0 | 86.61 Neigh | 0.020245 | 0.020245 | 0.020245 | 0.0 | 2.42 Comm | 0.022511 | 0.022511 | 0.022511 | 0.0 | 2.69 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.15 Other | | 0.06804 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617017 -515.70596 -515.70596 191.10885 32.654603 -372.10933 912.78128 -515.70596 0 1617100 -515.70962 -515.70962 10.893608 -2.0417649 27.009631 7.7129585 -515.70962 0 1617200 -515.70966 -515.70966 -7.1234259 -7.5083774 -9.7001895 -4.1617107 -515.70966 0 1617300 -515.70966 -515.70966 0.57202093 -1.3618651 1.8537671 1.2241609 -515.70966 0 1617400 -515.70966 -515.70966 -0.003975075 -0.0090800761 0.0018638381 -0.0047089869 -515.70966 0 1617500 -515.70966 -515.70966 -3.1061341e-05 -1.7934451e-05 -2.7046588e-06 -7.2544911e-05 -515.70966 0 1617600 -515.70966 -515.70966 4.8032249e-07 4.1813426e-07 7.8768642e-07 2.3514679e-07 -515.70966 0 1617654 -515.70966 -515.70966 -1.0589509e-08 2.1921223e-08 -1.0718837e-09 -5.2617865e-08 -515.70966 0 Loop time of 0.795873 on 1 procs for 637 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.705964111 -515.70965842 -515.70965842 Force two-norm initial, final = 0.821796 4.51467e-11 Force max component initial, final = 0.720781 4.15418e-11 Final line search alpha, max atom move = 1 4.15418e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66287 | 0.66287 | 0.66287 | 0.0 | 83.29 Neigh | 0.047675 | 0.047675 | 0.047675 | 0.0 | 5.99 Comm | 0.023008 | 0.023008 | 0.023008 | 0.0 | 2.89 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.08 Other | | 0.06155 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617654 -515.60108 -515.60108 271.60444 -94.161025 -332.64412 1241.6185 -515.60108 0 1617700 -515.60693 -515.60693 -55.239999 -10.184332 -118.38229 -37.15337 -515.60693 0 1617800 -515.60726 -515.60726 -14.85712 -21.792533 -23.485177 0.70635001 -515.60726 0 1617900 -515.60727 -515.60727 -0.6034075 2.6401924 1.2452062 -5.6956211 -515.60727 0 1618000 -515.60727 -515.60727 0.24996783 0.25087615 0.33043615 0.16859119 -515.60727 0 1618100 -515.60727 -515.60727 -0.0063186546 -0.15649416 0.045274988 0.092263207 -515.60727 0 1618200 -515.60727 -515.60727 -0.00056789226 -0.0013481266 -0.0003511281 -4.4220549e-06 -515.60727 0 1618300 -515.60727 -515.60727 -0.00017185931 -0.0018328114 0.00038187923 0.00093535429 -515.60727 0 1618400 -515.60727 -515.60727 9.1438941e-06 5.1494439e-05 -3.3043745e-05 8.9809878e-06 -515.60727 0 1618500 -515.60727 -515.60727 3.3204756e-08 2.7060022e-08 7.3525591e-08 -9.7134648e-10 -515.60727 0 1618506 -515.60727 -515.60727 7.7800801e-09 1.1706483e-08 9.9581089e-09 1.6756487e-09 -515.60727 0 Loop time of 1.08086 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.601083928 -515.60726873 -515.60726873 Force two-norm initial, final = 1.07668 1.54876e-11 Force max component initial, final = 0.980693 9.25056e-12 Final line search alpha, max atom move = 1 9.25056e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90689 | 0.90689 | 0.90689 | 0.0 | 83.90 Neigh | 0.055969 | 0.055969 | 0.055969 | 0.0 | 5.18 Comm | 0.031332 | 0.031332 | 0.031332 | 0.0 | 2.90 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.08 Other | | 0.0856 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618506 -515.48428 -515.48428 383.21785 -90.701853 -259.29121 1499.6466 -515.48428 0 1618600 -515.49284 -515.49284 -2.3767057 18.700179 0.59541946 -26.425715 -515.49284 0 1618700 -515.49291 -515.49291 0.40364127 -1.8173313 5.1744627 -2.1462076 -515.49291 0 1618800 -515.49291 -515.49291 0.80685263 1.4839203 -0.46178168 1.3984192 -515.49291 0 1618900 -515.49292 -515.49292 0.054578593 0.40616903 -0.27617323 0.033739972 -515.49292 0 1619000 -515.49292 -515.49292 0.014424681 0.092701312 -0.017955281 -0.031471988 -515.49292 0 1619100 -515.49292 -515.49292 0.0022610077 0.001762059 0.0023358053 0.0026851588 -515.49292 0 1619200 -515.49292 -515.49292 0.00020951994 0.00023107851 0.00013379076 0.00026369056 -515.49292 0 1619300 -515.49292 -515.49292 2.1494497e-08 1.8709114e-08 1.8143957e-08 2.7630419e-08 -515.49292 0 1619353 -515.49292 -515.49292 -1.1019723e-08 3.1866222e-09 -1.3680251e-08 -2.256554e-08 -515.49292 0 Loop time of 1.03316 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.484282282 -515.49291548 -515.49291548 Force two-norm initial, final = 1.27514 3.07395e-11 Force max component initial, final = 1.18487 1.78256e-11 Final line search alpha, max atom move = 1 1.78256e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87432 | 0.87432 | 0.87432 | 0.0 | 84.63 Neigh | 0.046394 | 0.046394 | 0.046394 | 0.0 | 4.49 Comm | 0.029074 | 0.029074 | 0.029074 | 0.0 | 2.81 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.08 Other | | 0.08238 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619353 -515.36628 -515.36628 448.50424 -145.15362 -155.82992 1646.4962 -515.36628 0 1619400 -515.37604 -515.37604 -61.424995 -74.123036 -120.11817 9.9662184 -515.37604 0 1619500 -515.37639 -515.37639 -3.2429106 -3.882897 -8.6826553 2.8368204 -515.37639 0 1619600 -515.37639 -515.37639 0.689042 1.5780417 -0.81146588 1.3005502 -515.37639 0 1619700 -515.3764 -515.3764 -0.48826383 -0.9301102 -0.50385287 -0.030828428 -515.3764 0 1619800 -515.3764 -515.3764 -0.18202552 -0.029955842 -0.17295102 -0.34316969 -515.3764 0 1619900 -515.3764 -515.3764 -0.0064671396 0.026891735 0.019440906 -0.06573406 -515.3764 0 1619992 -515.3764 -515.3764 0.023417197 0.023896891 0.0427282 0.0036265005 -515.3764 0 Loop time of 0.815251 on 1 procs for 639 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.366276649 -515.37639519 -515.37639519 Force two-norm initial, final = 1.38797 4.14239e-05 Force max component initial, final = 1.30145 3.37901e-05 Final line search alpha, max atom move = 1 3.37901e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66941 | 0.66941 | 0.66941 | 0.0 | 82.11 Neigh | 0.057926 | 0.057926 | 0.057926 | 0.0 | 7.11 Comm | 0.023933 | 0.023933 | 0.023933 | 0.0 | 2.94 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.08 Other | | 0.06319 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619992 -515.25461 -515.25461 486.2985 -174.4592 -64.650876 1698.0056 -515.25461 0 1620000 -515.26179 -515.26179 642.30826 695.43178 233.4802 998.01282 -515.26179 0 1620100 -515.26448 -515.26448 6.6033641 12.526873 -1.6735361 8.9567554 -515.26448 0 1620200 -515.26448 -515.26448 0.23175499 -1.1684859 1.1518122 0.71193867 -515.26448 0 1620300 -515.26448 -515.26448 0.34086477 0.63861844 -0.69021932 1.0741952 -515.26448 0 1620400 -515.26448 -515.26448 1.8788336 0.061188762 3.0195788 2.5557331 -515.26448 0 1620500 -515.26448 -515.26448 0.0095676509 0.00034770936 0.019085392 0.0092698518 -515.26448 0 1620600 -515.26448 -515.26448 0.005131988 0.0086528541 0.0011325668 0.005610543 -515.26448 0 1620700 -515.26448 -515.26448 1.9982432e-06 0.00026916059 -0.00026105261 -2.1132559e-06 -515.26448 0 1620800 -515.26448 -515.26448 -1.5665895e-08 -7.3035055e-08 1.3771489e-07 -1.1167752e-07 -515.26448 0 1620900 -515.26448 -515.26448 -2.9305563e-08 -3.7615887e-08 -3.9880289e-08 -1.0420513e-08 -515.26448 0 1620941 -515.26448 -515.26448 -3.8234868e-09 6.6337546e-09 -8.2752637e-09 -9.8289514e-09 -515.26448 0 Loop time of 1.13855 on 1 procs for 949 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.254611139 -515.264484762 -515.264484762 Force two-norm initial, final = 1.42615 1.36468e-11 Force max component initial, final = 1.34279 7.77166e-12 Final line search alpha, max atom move = 1 7.77166e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98028 | 0.98028 | 0.98028 | 0.0 | 86.10 Neigh | 0.033671 | 0.033671 | 0.033671 | 0.0 | 2.96 Comm | 0.031725 | 0.031725 | 0.031725 | 0.0 | 2.79 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.08 Other | | 0.09174 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25104 ave 25104 max 25104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25104 Ave neighs/atom = 216.414 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620941 -515.15272 -515.15272 487.81677 -99.618855 -78.575516 1641.6447 -515.15272 0 1621000 -515.16139 -515.16139 35.507199 49.173121 9.2298278 48.118648 -515.16139 0 1621100 -515.16155 -515.16155 -0.4658312 -0.49955937 -0.93768519 0.039750967 -515.16155 0 1621200 -515.16155 -515.16155 3.6881988 2.3152271 5.9259726 2.8233968 -515.16155 0 1621300 -515.16155 -515.16155 0.010371082 0.21829064 -0.062700298 -0.12447709 -515.16155 0 1621400 -515.16155 -515.16155 0.049464556 -0.032139134 0.21642298 -0.035890173 -515.16155 0 1621500 -515.16155 -515.16155 -0.13819291 -0.1335654 -0.060202418 -0.22081092 -515.16155 0 1621600 -515.16155 -515.16155 -0.021867103 0.063828085 0.018601423 -0.14803082 -515.16155 0 1621653 -515.16155 -515.16155 0.2084979 0.24827538 0.066753863 0.31046445 -515.16155 0 Loop time of 0.861857 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.152721013 -515.161553106 -515.161553106 Force two-norm initial, final = 1.37519 0.000321373 Force max component initial, final = 1.29878 0.000245598 Final line search alpha, max atom move = 1 0.000245598 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73082 | 0.73082 | 0.73082 | 0.0 | 84.80 Neigh | 0.037957 | 0.037957 | 0.037957 | 0.0 | 4.40 Comm | 0.024257 | 0.024257 | 0.024257 | 0.0 | 2.81 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.09 Other | | 0.06793 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621653 -515.06347 -515.06347 428.00277 -110.22951 -127.3326 1521.5704 -515.06347 0 1621700 -515.07068 -515.07068 -14.01769 -7.9469923 -8.7659028 -25.340176 -515.07068 0 1621800 -515.07089 -515.07089 -0.91286967 -1.4562107 -0.5141652 -0.76823307 -515.07089 0 1621900 -515.07089 -515.07089 0.4787909 -0.17438089 0.72452831 0.88622528 -515.07089 0 1622000 -515.07089 -515.07089 0.0064724827 0.010223501 -0.017878225 0.027072171 -515.07089 0 1622100 -515.07089 -515.07089 0.00010943263 5.0829324e-05 0.00015371104 0.00012375754 -515.07089 0 1622200 -515.07089 -515.07089 -3.7135514e-08 -4.9806935e-08 -2.9729074e-08 -3.1870534e-08 -515.07089 0 1622300 -515.07089 -515.07089 -1.3309252e-08 5.5987944e-09 -3.2277385e-08 -1.3249165e-08 -515.07089 0 1622345 -515.07089 -515.07089 -8.4681863e-09 -1.051833e-08 -1.0906517e-08 -3.9797128e-09 -515.07089 0 Loop time of 0.843568 on 1 procs for 692 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.063471291 -515.070890869 -515.070890869 Force two-norm initial, final = 1.27744 1.25519e-11 Force max component initial, final = 1.20427 8.63534e-12 Final line search alpha, max atom move = 1 8.63534e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70792 | 0.70792 | 0.70792 | 0.0 | 83.92 Neigh | 0.042873 | 0.042873 | 0.042873 | 0.0 | 5.08 Comm | 0.02446 | 0.02446 | 0.02446 | 0.0 | 2.90 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.08 Other | | 0.06749 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622345 -514.98713 -514.98713 330.9605 -303.19253 -78.011095 1374.0851 -514.98713 0 1622400 -514.99267 -514.99267 -46.38365 -113.39443 0.99655396 -26.753073 -514.99267 0 1622500 -514.99275 -514.99275 0.76899455 3.2253761 -0.66774924 -0.25064321 -514.99275 0 1622600 -514.99275 -514.99275 -1.5328589 -2.8609967 -1.415705 -0.32187493 -514.99275 0 1622700 -514.99275 -514.99275 0.3966517 0.33915302 0.40301186 0.44779021 -514.99275 0 1622800 -514.99275 -514.99275 -0.052063965 -0.12658462 0.0020127971 -0.031620074 -514.99275 0 1622900 -514.99275 -514.99275 -0.00066649798 -0.00040000438 -0.002856435 0.0012569455 -514.99275 0 1623000 -514.99275 -514.99275 2.259149e-06 1.4549965e-05 3.6363929e-05 -4.4136447e-05 -514.99275 0 1623100 -514.99275 -514.99275 3.4938042e-09 2.7926988e-09 -9.4291798e-10 8.6316317e-09 -514.99275 0 1623108 -514.99275 -514.99275 1.8265886e-07 2.4332449e-07 1.347891e-07 1.6986299e-07 -514.99275 0 Loop time of 0.906335 on 1 procs for 763 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.987134494 -514.992748383 -514.992748383 Force two-norm initial, final = 1.17117 2.61966e-10 Force max component initial, final = 1.08792 1.92725e-10 Final line search alpha, max atom move = 1 1.92725e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77208 | 0.77208 | 0.77208 | 0.0 | 85.19 Neigh | 0.034831 | 0.034831 | 0.034831 | 0.0 | 3.84 Comm | 0.025662 | 0.025662 | 0.025662 | 0.0 | 2.83 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.08 Other | | 0.07284 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623108 -514.92168 -514.92168 238.86775 -320.83345 -100.45804 1137.8948 -514.92168 0 1623200 -514.92565 -514.92565 -75.006675 -140.5402 30.415471 -114.8953 -514.92565 0 1623300 -514.92567 -514.92567 0.423971 1.4207389 0.43958899 -0.58841486 -514.92567 0 1623394 -514.92567 -514.92567 -0.0025696977 -0.017027822 -0.011451034 0.020769763 -514.92567 0 Loop time of 0.366834 on 1 procs for 286 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.921683755 -514.925673416 -514.925673416 Force two-norm initial, final = 0.987325 3.68424e-05 Force max component initial, final = 0.901146 1.64465e-05 Final line search alpha, max atom move = 1 1.64465e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29279 | 0.29279 | 0.29279 | 0.0 | 79.82 Neigh | 0.034435 | 0.034435 | 0.034435 | 0.0 | 9.39 Comm | 0.01123 | 0.01123 | 0.01123 | 0.0 | 3.06 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.08 Other | | 0.02804 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623394 -514.86733 -514.86733 174.03526 -272.77146 -115.63251 910.50975 -514.86733 0 1623400 -514.86931 -514.86931 66.817701 83.283062 59.637209 57.532831 -514.86931 0 1623500 -514.86998 -514.86998 -0.65303559 2.0890856 -3.5784417 -0.46975069 -514.86998 0 1623600 -514.86998 -514.86998 0.6250237 0.40395265 0.40057866 1.0705398 -514.86998 0 1623700 -514.86998 -514.86998 0.6075684 0.53969278 0.72122011 0.56179231 -514.86998 0 1623800 -514.86998 -514.86998 -0.21486787 -0.60914708 -0.17772855 0.14227203 -514.86998 0 1623900 -514.86998 -514.86998 -0.014723524 0.0042132422 -0.044260607 -0.0041232083 -514.86998 0 1624000 -514.86998 -514.86998 0.0031137877 0.0026858415 0.0031765421 0.0034789796 -514.86998 0 1624030 -514.86998 -514.86998 -8.9398394e-05 0.00045702417 -0.0026868344 0.001961615 -514.86998 0 Loop time of 0.7431 on 1 procs for 636 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.867325652 -514.86997683 -514.86997683 Force two-norm initial, final = 0.79809 2.67714e-06 Force max component initial, final = 0.721209 2.12856e-06 Final line search alpha, max atom move = 1 2.12856e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63428 | 0.63428 | 0.63428 | 0.0 | 85.36 Neigh | 0.025624 | 0.025624 | 0.025624 | 0.0 | 3.45 Comm | 0.021373 | 0.021373 | 0.021373 | 0.0 | 2.88 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.09 Other | | 0.06104 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25011 ave 25011 max 25011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25011 Ave neighs/atom = 215.612 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624030 -514.82468 -514.82468 149.00898 -194.14503 -87.2829 728.45488 -514.82468 0 1624100 -514.82632 -514.82632 12.083812 -9.3817445 21.705739 23.927441 -514.82632 0 1624200 -514.82634 -514.82634 -0.0053914435 0.053722074 0.74866395 -0.81856035 -514.82634 0 1624300 -514.82634 -514.82634 -0.063769832 -0.031277271 0.035464941 -0.19549717 -514.82634 0 1624400 -514.82634 -514.82634 -0.00048912139 -0.0057368464 0.004867056 -0.00059757372 -514.82634 0 1624500 -514.82634 -514.82634 4.3079361e-07 6.8808576e-07 1.9246655e-07 4.1182851e-07 -514.82634 0 1624600 -514.82634 -514.82634 -1.1788292e-08 -3.0474206e-09 -1.2690188e-08 -1.9627267e-08 -514.82634 0 1624610 -514.82634 -514.82634 -3.2217582e-09 -5.9734936e-10 -5.2665146e-09 -3.8014107e-09 -514.82634 0 Loop time of 0.692491 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.824682414 -514.826337998 -514.826337998 Force two-norm initial, final = 0.632098 6.04465e-12 Force max component initial, final = 0.577091 4.17277e-12 Final line search alpha, max atom move = 1 4.17277e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58382 | 0.58382 | 0.58382 | 0.0 | 84.31 Neigh | 0.032006 | 0.032006 | 0.032006 | 0.0 | 4.62 Comm | 0.020012 | 0.020012 | 0.020012 | 0.0 | 2.89 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.09 Other | | 0.05593 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624610 -514.79443 -514.79443 107.77697 -123.47842 -72.372358 519.18168 -514.79443 0 1624700 -514.79527 -514.79527 8.4516393 19.29202 -5.8528197 11.915718 -514.79527 0 1624800 -514.79527 -514.79527 2.745434 -0.26115336 3.539415 4.9580405 -514.79527 0 1624900 -514.79527 -514.79527 0.4195737 -0.73036347 1.821392 0.1676926 -514.79527 0 1625000 -514.79527 -514.79527 0.77260656 1.0297903 0.76254793 0.52548145 -514.79527 0 1625100 -514.79527 -514.79527 0.04639273 0.064438431 0.030280671 0.044459087 -514.79527 0 1625200 -514.79527 -514.79527 0.00059292674 -0.0027143681 8.8880538e-05 0.0044042678 -514.79527 0 1625300 -514.79527 -514.79527 -0.00021135455 -0.00075811288 -0.00023924734 0.00036329655 -514.79527 0 1625400 -514.79527 -514.79527 -4.2259572e-07 -3.1619006e-07 -4.2608939e-07 -5.255077e-07 -514.79527 0 1625500 -514.79527 -514.79527 4.9893802e-09 2.577127e-09 2.6393714e-08 -1.40027e-08 -514.79527 0 1625565 -514.79527 -514.79527 -1.9739437e-09 2.4825694e-09 -4.35562e-09 -4.0487805e-09 -514.79527 0 Loop time of 1.08628 on 1 procs for 955 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.794429693 -514.795273338 -514.795273338 Force two-norm initial, final = 0.448732 5.42843e-12 Force max component initial, final = 0.411355 3.45138e-12 Final line search alpha, max atom move = 1 3.45138e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9446 | 0.9446 | 0.9446 | 0.0 | 86.96 Neigh | 0.019332 | 0.019332 | 0.019332 | 0.0 | 1.78 Comm | 0.03019 | 0.03019 | 0.03019 | 0.0 | 2.78 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.08 Other | | 0.09104 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625565 -514.7767 -514.7767 63.642313 -53.852304 -59.682136 304.46138 -514.7767 0 1625600 -514.77699 -514.77699 10.200023 -0.59060818 63.575 -32.384322 -514.77699 0 1625700 -514.777 -514.777 -0.22009667 -0.56752704 -0.16295412 0.070191167 -514.777 0 1625800 -514.777 -514.777 -0.1798421 -0.38468859 0.033222508 -0.18806021 -514.777 0 1625900 -514.777 -514.777 -0.041181859 -0.27447359 0.045649579 0.10527843 -514.777 0 1626000 -514.777 -514.777 0.04575897 0.049289575 0.052904277 0.035083057 -514.777 0 1626100 -514.777 -514.777 -4.5571864e-06 6.7957889e-05 -7.037388e-05 -1.1255569e-05 -514.777 0 1626200 -514.777 -514.777 -1.1227223e-08 7.4268406e-07 1.1846677e-06 -1.9610335e-06 -514.777 0 1626300 -514.777 -514.777 1.3385744e-08 3.6292314e-08 6.6508708e-09 -2.7859529e-09 -514.777 0 1626345 -514.777 -514.777 -2.3032274e-09 4.2151014e-10 -3.8918476e-09 -3.4393447e-09 -514.777 0 Loop time of 0.890141 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.776701963 -514.776999753 -514.776999753 Force two-norm initial, final = 0.262736 4.50476e-12 Force max component initial, final = 0.241251 3.08407e-12 Final line search alpha, max atom move = 1 3.08407e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77289 | 0.77289 | 0.77289 | 0.0 | 86.83 Neigh | 0.017457 | 0.017457 | 0.017457 | 0.0 | 1.96 Comm | 0.024745 | 0.024745 | 0.024745 | 0.0 | 2.78 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.08 Other | | 0.07415 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626345 -514.77157 -514.77157 18.482435 14.757951 -48.266581 88.955935 -514.77157 0 1626400 -514.7716 -514.7716 0.59152394 -0.45856523 2.2724522 -0.039315176 -514.7716 0 1626500 -514.77161 -514.77161 0.0090121414 -0.029041936 0.094756107 -0.038677747 -514.77161 0 1626600 -514.77161 -514.77161 0.0017523627 -0.00011731898 0.0028903992 0.002484008 -514.77161 0 1626700 -514.77161 -514.77161 0.0015071234 0.0014717641 0.0014946365 0.0015549696 -514.77161 0 1626800 -514.77161 -514.77161 1.0145168e-07 -3.9615031e-07 -2.3033707e-07 9.3084242e-07 -514.77161 0 1626872 -514.77161 -514.77161 9.6115204e-10 -3.637772e-10 3.1062543e-09 1.4097904e-10 -514.77161 0 Loop time of 0.611374 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.77156983 -514.771605072 -514.771605072 Force two-norm initial, final = 0.0858506 3.35358e-12 Force max component initial, final = 0.0704914 2.46158e-12 Final line search alpha, max atom move = 1 2.46158e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53593 | 0.53593 | 0.53593 | 0.0 | 87.66 Neigh | 0.0051231 | 0.0051231 | 0.0051231 | 0.0 | 0.84 Comm | 0.017121 | 0.017121 | 0.017121 | 0.0 | 2.80 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.09 Other | | 0.05253 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626872 -514.77904 -514.77904 -26.00268 82.76625 -37.296865 -123.47743 -514.77904 0 1626900 -514.7791 -514.7791 -4.4962373 -3.1530885 -7.4611357 -2.8744876 -514.7791 0 1627000 -514.7791 -514.7791 0.094390025 0.98498433 2.26516 -2.9669742 -514.7791 0 1627100 -514.7791 -514.7791 -0.14374577 -1.791716 -0.19982881 1.5603075 -514.7791 0 1627200 -514.7791 -514.7791 0.78270686 0.81546258 0.26471376 1.2679442 -514.7791 0 1627300 -514.7791 -514.7791 -0.11749628 -0.22776156 -0.074551486 -0.050175807 -514.7791 0 1627376 -514.7791 -514.7791 -0.0012368934 -0.0017586039 -0.0011724988 -0.00077957757 -514.7791 0 Loop time of 0.538792 on 1 procs for 504 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.779043231 -514.779102383 -514.779102383 Force two-norm initial, final = 0.126651 2.40844e-06 Force max component initial, final = 0.0978489 1.39351e-06 Final line search alpha, max atom move = 1 1.39351e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46975 | 0.46975 | 0.46975 | 0.0 | 87.19 Neigh | 0.00932 | 0.00932 | 0.00932 | 0.0 | 1.73 Comm | 0.015032 | 0.015032 | 0.015032 | 0.0 | 2.79 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.09 Other | | 0.04409 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627376 -514.79908 -514.79908 -68.19028 150.75505 -25.991306 -329.33459 -514.79908 0 1627400 -514.79942 -514.79942 3.6041598 36.029552 -13.728478 -11.488595 -514.79942 0 1627500 -514.79944 -514.79944 -1.8123909 -1.4907164 -0.23848239 -3.7079739 -514.79944 0 1627600 -514.79944 -514.79944 0.0024657857 0.00066003881 0.060600439 -0.053863121 -514.79944 0 1627700 -514.79944 -514.79944 0.00045440509 -0.0089124946 0.001490771 0.0087849389 -514.79944 0 1627800 -514.79944 -514.79944 9.3394538e-06 9.1837823e-06 9.7158352e-06 9.1187438e-06 -514.79944 0 1627900 -514.79944 -514.79944 -9.28916e-09 2.3305253e-09 3.1976162e-08 -6.2174167e-08 -514.79944 0 1627960 -514.79944 -514.79944 8.2874756e-09 8.3005638e-09 7.9593537e-09 8.6025094e-09 -514.79944 0 Loop time of 0.639898 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.799082657 -514.799444759 -514.799444759 Force two-norm initial, final = 0.301132 1.30931e-11 Force max component initial, final = 0.260973 6.81707e-12 Final line search alpha, max atom move = 1 6.81707e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55692 | 0.55692 | 0.55692 | 0.0 | 87.03 Neigh | 0.011943 | 0.011943 | 0.011943 | 0.0 | 1.87 Comm | 0.017793 | 0.017793 | 0.017793 | 0.0 | 2.78 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.09 Other | | 0.05258 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627960 -514.83158 -514.83158 -106.43972 219.2776 -13.542867 -525.05391 -514.83158 0 1628000 -514.83248 -514.83248 -24.32142 -1.5525857 -74.959321 3.5476479 -514.83248 0 1628100 -514.8325 -514.8325 0.76759774 0.76151123 -0.44580937 1.9870914 -514.8325 0 1628200 -514.8325 -514.8325 0.12098295 0.094191664 0.32001321 -0.051256016 -514.8325 0 1628300 -514.8325 -514.8325 0.023021996 0.02982006 0.036836882 0.0024090463 -514.8325 0 1628400 -514.8325 -514.8325 5.1914382e-05 3.9641251e-05 6.340008e-05 5.2701815e-05 -514.8325 0 1628500 -514.8325 -514.8325 1.8954471e-07 3.8203734e-07 -9.5227823e-09 1.9611957e-07 -514.8325 0 1628518 -514.8325 -514.8325 2.8164233e-08 1.1093489e-07 1.2817548e-07 -1.5461767e-07 -514.8325 0 Loop time of 0.630686 on 1 procs for 558 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.831575956 -514.832502308 -514.832502308 Force two-norm initial, final = 0.472601 1.83188e-10 Force max component initial, final = 0.416041 1.22522e-10 Final line search alpha, max atom move = 1 1.22522e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54835 | 0.54835 | 0.54835 | 0.0 | 86.95 Neigh | 0.011084 | 0.011084 | 0.011084 | 0.0 | 1.76 Comm | 0.017615 | 0.017615 | 0.017615 | 0.0 | 2.79 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.08 Other | | 0.05299 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628518 -514.87627 -514.87627 -135.76126 293.63477 1.2138591 -702.1324 -514.87627 0 1628600 -514.87796 -514.87796 -5.0990718 -14.825095 -2.5106198 2.0384997 -514.87796 0 1628700 -514.87798 -514.87798 0.49086337 0.19408326 0.95529658 0.32321027 -514.87798 0 1628800 -514.87798 -514.87798 0.31764141 0.88328809 -0.107797 0.17743312 -514.87798 0 1628900 -514.87798 -514.87798 -0.054726852 0.36225346 -0.32344171 -0.20299231 -514.87798 0 1629000 -514.87798 -514.87798 -0.0055990929 0.010010726 -0.040816961 0.014008957 -514.87798 0 1629100 -514.87798 -514.87798 -0.00053129077 -0.0006849238 -0.00039782198 -0.00051112654 -514.87798 0 1629200 -514.87798 -514.87798 -0.00019308581 -0.00025582926 -2.8594986e-05 -0.00029483317 -514.87798 0 1629300 -514.87798 -514.87798 4.4691659e-08 -1.2550032e-07 9.0168117e-08 1.6940718e-07 -514.87798 0 1629338 -514.87798 -514.87798 4.0176667e-08 4.6919502e-08 -1.0914905e-07 1.8275955e-07 -514.87798 0 Loop time of 0.931645 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.876272134 -514.877975425 -514.877975425 Force two-norm initial, final = 0.632558 1.77318e-10 Force max component initial, final = 0.5563 1.44812e-10 Final line search alpha, max atom move = 1 1.44812e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79584 | 0.79584 | 0.79584 | 0.0 | 85.42 Neigh | 0.031637 | 0.031637 | 0.031637 | 0.0 | 3.40 Comm | 0.026832 | 0.026832 | 0.026832 | 0.0 | 2.88 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.08 Other | | 0.07637 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629338 -514.93261 -514.93261 -181.65525 324.06973 17.058577 -886.09406 -514.93261 0 1629400 -514.93532 -514.93532 20.598147 26.451943 11.283753 24.058744 -514.93532 0 1629500 -514.93535 -514.93535 0.053324338 0.27889609 -1.1590502 1.0401271 -514.93535 0 1629600 -514.93535 -514.93535 -0.063885695 0.14997501 -0.095273852 -0.24635824 -514.93535 0 1629673 -514.93535 -514.93535 0.035445968 0.20636595 -0.016505076 -0.083522965 -514.93535 0 Loop time of 0.432477 on 1 procs for 335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.932614009 -514.93534845 -514.93534845 Force two-norm initial, final = 0.785077 0.000177999 Force max component initial, final = 0.701965 0.000163435 Final line search alpha, max atom move = 1 0.000163435 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34673 | 0.34673 | 0.34673 | 0.0 | 80.17 Neigh | 0.038162 | 0.038162 | 0.038162 | 0.0 | 8.82 Comm | 0.013412 | 0.013412 | 0.013412 | 0.0 | 3.10 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.09 Other | | 0.03373 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629673 -515.00163 -515.00163 -302.94397 244.3205 26.629172 -1179.7816 -515.00163 0 1629700 -515.00571 -515.00571 45.354095 -11.822047 123.48477 24.399559 -515.00571 0 1629800 -515.00616 -515.00616 3.0570103 -1.4504031 13.179743 -2.5583094 -515.00616 0 1629900 -515.00617 -515.00617 -0.50913488 0.95591207 -4.253761 1.7704443 -515.00617 0 1630000 -515.00617 -515.00617 -0.2817762 -0.27605682 -0.1893122 -0.37995956 -515.00617 0 1630100 -515.00617 -515.00617 0.11991173 0.28984089 0.030387538 0.039506753 -515.00617 0 1630200 -515.00617 -515.00617 0.0012259756 0.0015195254 -5.6043311e-05 0.0022144448 -515.00617 0 1630300 -515.00617 -515.00617 0.00046418016 0.00024720541 0.00063898003 0.00050635502 -515.00617 0 1630400 -515.00617 -515.00617 1.1708005e-09 -1.955336e-05 1.8383775e-05 1.1730977e-06 -515.00617 0 1630443 -515.00617 -515.00617 -5.3572079e-08 -8.7310566e-08 -6.3589822e-08 -9.815849e-09 -515.00617 0 Loop time of 0.902356 on 1 procs for 770 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.001631328 -515.006168411 -515.006168411 Force two-norm initial, final = 0.998037 1.03358e-10 Force max component initial, final = 0.934471 6.9129e-11 Final line search alpha, max atom move = 1 6.9129e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77315 | 0.77315 | 0.77315 | 0.0 | 85.68 Neigh | 0.026838 | 0.026838 | 0.026838 | 0.0 | 2.97 Comm | 0.025865 | 0.025865 | 0.025865 | 0.0 | 2.87 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.09 Other | | 0.0755 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630443 -515.08715 -515.08715 -447.3656 98.798929 39.724525 -1480.6203 -515.08715 0 1630500 -515.09369 -515.09369 29.645798 59.007677 -16.705065 46.634782 -515.09369 0 1630600 -515.09402 -515.09402 -7.4817452 -3.5769761 -16.835473 -2.032787 -515.09402 0 1630700 -515.09403 -515.09403 -1.6210951 -0.14450792 -1.6613276 -3.0574498 -515.09403 0 1630800 -515.09403 -515.09403 -0.76139352 -1.0803837 -0.64555496 -0.55824189 -515.09403 0 1630900 -515.09403 -515.09403 -0.40627721 -0.53472779 -0.30768034 -0.3764235 -515.09403 0 1631000 -515.09403 -515.09403 -0.029706005 0.048252813 -0.10932192 -0.028048904 -515.09403 0 1631001 -515.09403 -515.09403 0.012633202 0.023677251 0.010033185 0.0041891694 -515.09403 0 Loop time of 0.683549 on 1 procs for 558 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.087154792 -515.094029105 -515.094029105 Force two-norm initial, final = 1.2243 2.33127e-05 Force max component initial, final = 1.17242 1.87395e-05 Final line search alpha, max atom move = 1 1.87395e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55305 | 0.55305 | 0.55305 | 0.0 | 80.91 Neigh | 0.056901 | 0.056901 | 0.056901 | 0.0 | 8.32 Comm | 0.020642 | 0.020642 | 0.020642 | 0.0 | 3.02 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.08 Other | | 0.05223 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631001 -515.19325 -515.19325 -539.8805 -31.281447 73.938519 -1662.2986 -515.19325 0 1631100 -515.20191 -515.20191 -77.193464 -118.63655 -36.708764 -76.235081 -515.20191 0 1631200 -515.20199 -515.20199 -0.95345976 -0.24515147 -1.7856594 -0.82956838 -515.20199 0 1631300 -515.20199 -515.20199 0.74545553 1.9702492 0.50719163 -0.24107427 -515.20199 0 1631400 -515.20199 -515.20199 -0.059497344 -0.029059037 -0.083374586 -0.066058409 -515.20199 0 1631500 -515.20199 -515.20199 -0.11381663 -0.084846562 -0.14257555 -0.11402779 -515.20199 0 1631600 -515.20199 -515.20199 -0.018675029 -0.023693897 -0.013905282 -0.018425908 -515.20199 0 1631700 -515.20199 -515.20199 -0.0012659897 0.0019068749 0.00096515605 -0.0066699999 -515.20199 0 1631800 -515.20199 -515.20199 -0.00032742705 -0.00040687898 0.00021963966 -0.00079504184 -515.20199 0 1631900 -515.20199 -515.20199 6.5264868e-09 3.7332237e-09 1.7271997e-08 -1.4257606e-09 -515.20199 0 1631941 -515.20199 -515.20199 -1.9238002e-08 -3.5283009e-08 2.5172981e-08 -4.7603978e-08 -515.20199 0 Loop time of 1.10577 on 1 procs for 940 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.193253212 -515.201988892 -515.201988892 Force two-norm initial, final = 1.37293 5.17213e-11 Force max component initial, final = 1.31571 3.76818e-11 Final line search alpha, max atom move = 1 3.76818e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93209 | 0.93209 | 0.93209 | 0.0 | 84.29 Neigh | 0.052962 | 0.052962 | 0.052962 | 0.0 | 4.79 Comm | 0.031915 | 0.031915 | 0.031915 | 0.0 | 2.89 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.08 Other | | 0.08774 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631941 -515.31853 -515.31853 -534.91941 35.518632 51.483441 -1691.7603 -515.31853 0 1632000 -515.32795 -515.32795 85.143122 176.15039 61.566052 17.712921 -515.32795 0 1632100 -515.32811 -515.32811 -9.510182 -3.022593 -13.337474 -12.170479 -515.32811 0 1632200 -515.32811 -515.32811 -0.2728779 -0.36429374 -0.48063716 0.026297211 -515.32811 0 1632300 -515.32811 -515.32811 0.071401823 0.18140599 0.12708335 -0.094283867 -515.32811 0 1632400 -515.32811 -515.32811 -0.00028574722 0.012615778 -0.020973006 0.0074999859 -515.32811 0 1632500 -515.32811 -515.32811 -1.9080337e-05 -2.1913975e-05 -2.0879134e-05 -1.4447901e-05 -515.32811 0 1632600 -515.32811 -515.32811 -2.5649134e-06 -3.3908158e-06 -2.039233e-06 -2.2646912e-06 -515.32811 0 1632680 -515.32811 -515.32811 2.6661359e-08 -1.1464577e-08 4.1034018e-08 5.0414637e-08 -515.32811 0 Loop time of 0.842167 on 1 procs for 739 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.318531063 -515.328113501 -515.328113501 Force two-norm initial, final = 1.40196 5.29808e-11 Force max component initial, final = 1.33837 3.98877e-11 Final line search alpha, max atom move = 1 3.98877e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72074 | 0.72074 | 0.72074 | 0.0 | 85.58 Neigh | 0.02854 | 0.02854 | 0.02854 | 0.0 | 3.39 Comm | 0.023814 | 0.023814 | 0.023814 | 0.0 | 2.83 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.09 Other | | 0.06822 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632680 -515.4569 -515.4569 -458.99132 169.14895 92.479756 -1638.6027 -515.4569 0 1632700 -515.46537 -515.46537 -35.099836 -10.730456 34.737599 -129.30665 -515.46537 0 1632800 -515.46641 -515.46641 -54.479235 -20.46746 -145.3253 2.3550541 -515.46641 0 1632900 -515.46643 -515.46643 -5.2992786 -8.4175021 -3.4378448 -4.042489 -515.46643 0 1633000 -515.46643 -515.46643 -0.44016038 0.88511338 -2.8429576 0.63736304 -515.46643 0 1633100 -515.46643 -515.46643 0.06970816 0.29025779 -0.28351172 0.20237841 -515.46643 0 1633170 -515.46643 -515.46643 -0.024619101 -0.044042298 0.018030035 -0.047845039 -515.46643 0 Loop time of 0.632628 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.456902516 -515.466430847 -515.466430847 Force two-norm initial, final = 1.37093 5.35728e-05 Force max component initial, final = 1.2957 3.78387e-05 Final line search alpha, max atom move = 1 3.78387e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50345 | 0.50345 | 0.50345 | 0.0 | 79.58 Neigh | 0.06064 | 0.06064 | 0.06064 | 0.0 | 9.59 Comm | 0.01932 | 0.01932 | 0.01932 | 0.0 | 3.05 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.08 Other | | 0.04856 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25096 ave 25096 max 25096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25096 Ave neighs/atom = 216.345 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633170 -515.59969 -515.59969 -346.75991 283.49007 176.32709 -1500.0969 -515.59969 0 1633200 -515.60735 -515.60735 74.528007 56.217386 117.20399 50.162648 -515.60735 0 1633300 -515.60822 -515.60822 0.46168034 3.6101098 4.4746631 -6.6997318 -515.60822 0 1633400 -515.60822 -515.60822 -0.52873613 2.4173287 1.9556418 -5.9591789 -515.60822 0 1633500 -515.60823 -515.60823 2.4324064 2.534908 3.8155229 0.94678845 -515.60823 0 1633600 -515.60823 -515.60823 -0.25474574 -0.41276768 -0.20659599 -0.14487355 -515.60823 0 1633700 -515.60823 -515.60823 0.026176149 0.054519571 0.0011695284 0.022839347 -515.60823 0 1633800 -515.60823 -515.60823 -0.00033077191 -0.0019610177 0.00036148442 0.00060721758 -515.60823 0 1633884 -515.60823 -515.60823 3.9178513e-06 1.4076798e-05 5.613142e-06 -7.936386e-06 -515.60823 0 Loop time of 0.846568 on 1 procs for 714 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.599690436 -515.608226068 -515.608226068 Force two-norm initial, final = 1.28043 2.08175e-07 Force max component initial, final = 1.18569 5.4419e-08 Final line search alpha, max atom move = 1 5.4419e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70408 | 0.70408 | 0.70408 | 0.0 | 83.17 Neigh | 0.04873 | 0.04873 | 0.04873 | 0.0 | 5.76 Comm | 0.02507 | 0.02507 | 0.02507 | 0.0 | 2.96 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.08 Other | | 0.06783 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633884 -515.73669 -515.73669 -233.53277 325.05342 278.27678 -1303.9285 -515.73669 0 1633900 -515.74219 -515.74219 -57.541541 -158.06162 -96.303244 81.740242 -515.74219 0 1634000 -515.74342 -515.74342 -1.1431547 -1.4828521 -1.1922152 -0.75439668 -515.74342 0 1634100 -515.74344 -515.74344 2.1093796 2.1387251 2.6804703 1.5089434 -515.74344 0 1634200 -515.74344 -515.74344 0.71768392 0.47223456 0.68186111 0.9989561 -515.74344 0 1634300 -515.74344 -515.74344 1.3975166 0.23400267 2.5808066 1.3777405 -515.74344 0 1634400 -515.74344 -515.74344 0.023358365 -0.00071947927 0.046183864 0.024610712 -515.74344 0 1634500 -515.74344 -515.74344 0.0050416218 0.0049573954 0.0051328962 0.0050345738 -515.74344 0 1634600 -515.74344 -515.74344 -0.00053588579 -0.0045700133 -0.0066197766 0.0095821325 -515.74344 0 1634700 -515.74344 -515.74344 -3.5382463e-08 -8.4221208e-07 1.2007492e-06 -4.6468448e-07 -515.74344 0 1634732 -515.74344 -515.74344 1.310219e-06 -5.5741108e-06 5.9062778e-06 3.5984899e-06 -515.74344 0 Loop time of 1.00566 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.736690548 -515.743437163 -515.743437163 Force two-norm initial, final = 1.14417 7.14126e-09 Force max component initial, final = 1.0303 4.66551e-09 Final line search alpha, max atom move = 1 4.66551e-09 Iterations, force evaluations = 848 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84663 | 0.84663 | 0.84663 | 0.0 | 84.19 Neigh | 0.048739 | 0.048739 | 0.048739 | 0.0 | 4.85 Comm | 0.029403 | 0.029403 | 0.029403 | 0.0 | 2.92 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.09 Other | | 0.07984 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634732 -515.85658 -515.85658 -211.43924 160.30202 309.63711 -1104.2568 -515.85658 0 1634800 -515.86114 -515.86114 -79.546961 -119.56081 -74.608513 -44.471561 -515.86114 0 1634900 -515.86132 -515.86132 -1.8726637 -31.622739 2.4363098 23.568438 -515.86132 0 1635000 -515.86133 -515.86133 1.7103774 -0.34873609 4.7332478 0.74662042 -515.86133 0 1635100 -515.86133 -515.86133 -0.014497924 0.043182224 -0.10700904 0.020333046 -515.86133 0 1635200 -515.86133 -515.86133 -0.0057140386 -0.055255577 0.0084396095 0.029673852 -515.86133 0 1635300 -515.86133 -515.86133 -0.00011375967 -0.00010135576 -0.00012434282 -0.00011558044 -515.86133 0 1635400 -515.86133 -515.86133 -2.7664025e-08 6.2122059e-08 -9.5429987e-07 8.0918573e-07 -515.86133 0 1635500 -515.86133 -515.86133 -5.5238064e-09 1.883534e-08 1.0476031e-08 -4.588279e-08 -515.86133 0 1635600 -515.86133 -515.86133 5.1823772e-09 8.1821807e-09 3.7472753e-09 3.6176756e-09 -515.86133 0 1635601 -515.86133 -515.86133 -9.6876284e-10 -1.3128949e-09 1.4409286e-09 -3.0343222e-09 -515.86133 0 Loop time of 1.06713 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.856580689 -515.861326944 -515.861326944 Force two-norm initial, final = 0.965182 4.44771e-12 Force max component initial, final = 0.872343 2.39763e-12 Final line search alpha, max atom move = 1 2.39763e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8809 | 0.8809 | 0.8809 | 0.0 | 82.55 Neigh | 0.069135 | 0.069135 | 0.069135 | 0.0 | 6.48 Comm | 0.031522 | 0.031522 | 0.031522 | 0.0 | 2.95 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.08 Other | | 0.08449 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 133 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635601 -515.94843 -515.94843 -256.17873 -185.60871 319.42893 -902.35642 -515.94843 0 1635700 -515.95124 -515.95124 -15.259395 19.827395 -26.969461 -38.636118 -515.95124 0 1635800 -515.95129 -515.95129 -4.913909 -13.77998 1.7123161 -2.6740636 -515.95129 0 1635900 -515.95129 -515.95129 -2.7569428 -1.4347904 -5.3119016 -1.5241363 -515.95129 0 1636000 -515.95129 -515.95129 0.025381481 0.1859815 0.076390005 -0.18622706 -515.95129 0 1636100 -515.95129 -515.95129 0.032675371 -0.0010698196 0.010492755 0.088603178 -515.95129 0 1636186 -515.95129 -515.95129 -0.0015618303 -0.0018219905 -0.0012539907 -0.0016095098 -515.95129 0 Loop time of 0.754969 on 1 procs for 585 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.948432442 -515.951290019 -515.951290019 Force two-norm initial, final = 0.805491 2.59191e-06 Force max component initial, final = 0.712726 1.43889e-06 Final line search alpha, max atom move = 1 1.43889e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60368 | 0.60368 | 0.60368 | 0.0 | 79.96 Neigh | 0.068852 | 0.068852 | 0.068852 | 0.0 | 9.12 Comm | 0.02339 | 0.02339 | 0.02339 | 0.0 | 3.10 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.08 Other | | 0.05833 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 127 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636186 -516.00447 -516.00447 -202.53439 -421.6613 388.27723 -574.2191 -516.00447 0 1636200 -516.0054 -516.0054 53.606631 30.496455 107.65521 22.668229 -516.0054 0 1636300 -516.0056 -516.0056 -12.417884 6.1518632 -42.623173 -0.78234197 -516.0056 0 1636400 -516.00562 -516.00562 -1.2195261 2.6872153 -4.142076 -2.2037178 -516.00562 0 1636500 -516.00562 -516.00562 0.21585484 0.45984292 -0.064195048 0.25191664 -516.00562 0 1636600 -516.00562 -516.00562 -0.0038320016 -0.020129981 -0.0070687094 0.015702686 -516.00562 0 1636700 -516.00562 -516.00562 -0.00023867428 -0.00053886227 -0.0048640679 0.0046869073 -516.00562 0 1636778 -516.00562 -516.00562 -8.3749252e-05 -8.7153419e-05 -8.0429699e-05 -8.3664638e-05 -516.00562 0 Loop time of 0.744518 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.004471894 -516.005616135 -516.005616135 Force two-norm initial, final = 0.656823 1.53849e-07 Force max component initial, final = 0.453472 6.8829e-08 Final line search alpha, max atom move = 1 6.8829e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60365 | 0.60365 | 0.60365 | 0.0 | 81.08 Neigh | 0.060043 | 0.060043 | 0.060043 | 0.0 | 8.06 Comm | 0.022328 | 0.022328 | 0.022328 | 0.0 | 3.00 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.08 Other | | 0.05777 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636778 -516.02153 -516.02153 -79.277721 -520.27918 450.89922 -168.4532 -516.02153 0 1636800 -516.02174 -516.02174 -2.4606324 -1.3499518 -8.2742812 2.2423358 -516.02174 0 1636900 -516.02176 -516.02176 0.049962943 -0.13736862 -0.59890832 0.88616576 -516.02176 0 1637000 -516.02176 -516.02176 -1.618513 -1.5378845 -1.0204277 -2.2972269 -516.02176 0 1637100 -516.02176 -516.02176 0.12450199 0.30269349 -0.051180782 0.12199325 -516.02176 0 1637200 -516.02176 -516.02176 -0.030474003 -0.031383472 0.011694265 -0.071732802 -516.02176 0 1637300 -516.02176 -516.02176 2.4422303e-07 2.9350683e-05 -3.0197798e-05 1.5797833e-06 -516.02176 0 1637400 -516.02176 -516.02176 1.9405029e-07 6.3251386e-07 -1.0741751e-06 1.0238121e-06 -516.02176 0 1637478 -516.02176 -516.02176 -1.3268459e-08 -1.7814141e-08 -1.020141e-08 -1.1789826e-08 -516.02176 0 Loop time of 0.772188 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.021533582 -516.021756093 -516.021756093 Force two-norm initial, final = 0.56193 2.37913e-11 Force max component initial, final = 0.410826 1.40692e-11 Final line search alpha, max atom move = 1 1.40692e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68088 | 0.68088 | 0.68088 | 0.0 | 88.17 Neigh | 0.006007 | 0.006007 | 0.006007 | 0.0 | 0.78 Comm | 0.021049 | 0.021049 | 0.021049 | 0.0 | 2.73 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.09 Other | | 0.0634 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637478 -516.00414 -516.00414 65.130335 -500.52469 504.49415 191.42155 -516.00414 0 1637500 -516.00437 -516.00437 -0.51562366 -0.395158 -8.1817095 7.0299965 -516.00437 0 1637600 -516.00438 -516.00438 -0.81313504 1.6176699 -1.5379497 -2.5191253 -516.00438 0 1637700 -516.00438 -516.00438 0.42512418 -0.77892493 1.1794831 0.87481437 -516.00438 0 1637800 -516.00438 -516.00438 -0.024610239 0.13380676 0.15735648 -0.36499396 -516.00438 0 1637900 -516.00438 -516.00438 0.017592985 0.0080270185 -0.0042075902 0.048959527 -516.00438 0 1638000 -516.00438 -516.00438 0.000106844 0.0004062204 0.000255474 -0.00034116242 -516.00438 0 1638100 -516.00438 -516.00438 6.5097676e-06 8.1596511e-06 1.3884725e-05 -2.5150731e-06 -516.00438 0 1638187 -516.00438 -516.00438 -4.6477852e-09 4.3046393e-09 -3.5273718e-08 1.7025723e-08 -516.00438 0 Loop time of 0.804301 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.004137666 -516.004384854 -516.004384854 Force two-norm initial, final = 0.583772 4.52548e-11 Force max component initial, final = 0.398343 2.78462e-11 Final line search alpha, max atom move = 1 2.78462e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70672 | 0.70672 | 0.70672 | 0.0 | 87.87 Neigh | 0.0079322 | 0.0079322 | 0.0079322 | 0.0 | 0.99 Comm | 0.021994 | 0.021994 | 0.021994 | 0.0 | 2.73 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.09 Other | | 0.06679 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638187 -516.03492 -516.03492 -123.24233 -31.022794 -12.041419 -326.66276 -516.03492 0 1638200 -516.03522 -516.03522 -1.5352708 35.354085 -18.24195 -21.717947 -516.03522 0 1638300 -516.03527 -516.03527 0.13625383 7.6738817 -3.1016318 -4.1634884 -516.03527 0 1638400 -516.03527 -516.03527 -0.1270429 2.2550261 1.2049281 -3.8410829 -516.03527 0 1638500 -516.03527 -516.03527 0.93040857 0.7980041 1.6583129 0.33490875 -516.03527 0 1638600 -516.03527 -516.03527 0.01054043 -0.090654784 0.053130141 0.069145934 -516.03527 0 1638700 -516.03527 -516.03527 -0.00015774268 -0.0012165751 0.0038523059 -0.0031089588 -516.03527 0 1638800 -516.03527 -516.03527 -2.7094788e-05 -4.0010183e-05 -8.4302408e-05 4.3028228e-05 -516.03527 0 1638860 -516.03527 -516.03527 -0.0001552947 -0.00019169139 -0.00016752945 -0.00010666325 -516.03527 0 Loop time of 0.812127 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.034923324 -516.035272627 -516.035272627 Force two-norm initial, final = 0.272353 2.22297e-07 Force max component initial, final = 0.257939 1.51351e-07 Final line search alpha, max atom move = 1 1.51351e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69452 | 0.69452 | 0.69452 | 0.0 | 85.52 Neigh | 0.02763 | 0.02763 | 0.02763 | 0.0 | 3.40 Comm | 0.022834 | 0.022834 | 0.022834 | 0.0 | 2.81 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.08 Other | | 0.06625 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638860 -515.99607 -515.99607 176.21548 -449.35799 552.76445 425.23998 -515.99607 0 1638900 -515.99671 -515.99671 -2.4261821 -1.1159435 -6.7093662 0.54676334 -515.99671 0 1639000 -515.99673 -515.99673 -0.22631257 1.8951515 -2.2458855 -0.32820365 -515.99673 0 1639100 -515.99673 -515.99673 -0.95262763 1.720009 -2.4751014 -2.1027904 -515.99673 0 1639200 -515.99673 -515.99673 -1.5165034 0.42949691 -2.6439288 -2.3350782 -515.99673 0 1639300 -515.99673 -515.99673 0.092111986 -0.67110745 0.78572883 0.16171458 -515.99673 0 1639400 -515.99673 -515.99673 0.0068076156 0.013422253 0.0071724736 -0.00017187957 -515.99673 0 1639500 -515.99673 -515.99673 0.00098107939 -0.0019376393 0.00079861114 0.0040822663 -515.99673 0 1639600 -515.99673 -515.99673 2.2910886e-07 9.2505109e-07 -6.5703568e-07 4.1931116e-07 -515.99673 0 1639700 -515.99673 -515.99673 4.8447121e-08 5.2889744e-08 5.4204293e-09 8.7031189e-08 -515.99673 0 1639713 -515.99673 -515.99673 -3.1608573e-09 -3.7424405e-09 -1.1204272e-08 5.4641406e-09 -515.99673 0 Loop time of 0.988488 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.996074279 -515.996729351 -515.996729351 Force two-norm initial, final = 0.663756 1.44087e-11 Force max component initial, final = 0.436442 8.84537e-12 Final line search alpha, max atom move = 1 8.84537e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86274 | 0.86274 | 0.86274 | 0.0 | 87.28 Neigh | 0.016045 | 0.016045 | 0.016045 | 0.0 | 1.62 Comm | 0.027012 | 0.027012 | 0.027012 | 0.0 | 2.73 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.08 Other | | 0.08168 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639713 -515.94045 -515.94045 187.73489 -465.90513 463.64881 565.46097 -515.94045 0 1639800 -515.94153 -515.94153 -6.8173224 -16.841172 -3.1778648 -0.43293054 -515.94153 0 1639900 -515.94153 -515.94153 0.29856201 0.05430397 -0.38519816 1.2265802 -515.94153 0 1640000 -515.94154 -515.94154 -0.78004097 -1.2440424 -1.2738902 0.1778097 -515.94154 0 1640100 -515.94154 -515.94154 -0.22464929 -0.54152968 -0.34116415 0.20874597 -515.94154 0 1640200 -515.94154 -515.94154 -0.011145387 -0.014763961 0.0014744507 -0.020146649 -515.94154 0 1640300 -515.94154 -515.94154 -0.0031273692 -0.0011534757 -0.0049449249 -0.0032837071 -515.94154 0 1640400 -515.94154 -515.94154 -0.00059746719 -0.0012996156 -0.00062812523 0.00013533924 -515.94154 0 1640474 -515.94154 -515.94154 -1.2063307e-05 -9.4699072e-06 -7.451303e-06 -1.9268709e-05 -515.94154 0 Loop time of 0.890201 on 1 procs for 761 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.940452179 -515.941535195 -515.941535195 Force two-norm initial, final = 0.699425 1.80322e-08 Force max component initial, final = 0.446509 1.52143e-08 Final line search alpha, max atom move = 1 1.52143e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76623 | 0.76623 | 0.76623 | 0.0 | 86.07 Neigh | 0.025611 | 0.025611 | 0.025611 | 0.0 | 2.88 Comm | 0.024905 | 0.024905 | 0.024905 | 0.0 | 2.80 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.09 Other | | 0.07253 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640474 -515.87895 -515.87895 182.20304 -444.5008 382.69753 608.41238 -515.87895 0 1640500 -515.88007 -515.88007 -70.95465 -17.111256 -46.571733 -149.18096 -515.88007 0 1640600 -515.88016 -515.88016 -1.3638273 -1.2523951 -2.5248921 -0.31419458 -515.88016 0 1640700 -515.88016 -515.88016 -0.04455071 0.73589275 0.14690362 -1.0164485 -515.88016 0 1640800 -515.88016 -515.88016 0.70643086 0.86982753 0.57355241 0.67591264 -515.88016 0 1640900 -515.88016 -515.88016 0.0036344737 0.058234844 -0.22238536 0.17505394 -515.88016 0 1641000 -515.88016 -515.88016 0.0042623063 0.0047194248 0.0042415905 0.0038259035 -515.88016 0 1641087 -515.88016 -515.88016 0.00020530658 0.001255045 0.00027374563 -0.00091287088 -515.88016 0 Loop time of 0.714369 on 1 procs for 613 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.878946395 -515.880161419 -515.880161419 Force two-norm initial, final = 0.685125 1.27403e-06 Force max component initial, final = 0.480483 9.91468e-07 Final line search alpha, max atom move = 1 9.91468e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6099 | 0.6099 | 0.6099 | 0.0 | 85.38 Neigh | 0.025097 | 0.025097 | 0.025097 | 0.0 | 3.51 Comm | 0.020592 | 0.020592 | 0.020592 | 0.0 | 2.88 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.09 Other | | 0.05804 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641087 -515.81848 -515.81848 58.59322 -606.03681 243.89399 537.92248 -515.81848 0 1641100 -515.8193 -515.8193 53.754134 45.60287 105.37431 10.285224 -515.8193 0 1641200 -515.81945 -515.81945 1.2964929 0.50150636 2.5024706 0.88550166 -515.81945 0 1641300 -515.81945 -515.81945 -0.20607263 0.030587673 -0.35580169 -0.29300386 -515.81945 0 1641400 -515.81945 -515.81945 0.14023433 -0.075948638 0.23804974 0.2586019 -515.81945 0 1641500 -515.81945 -515.81945 -0.36553472 -0.52625893 -0.46032655 -0.11001867 -515.81945 0 1641600 -515.81945 -515.81945 0.040533707 0.0015492544 -0.017945003 0.13799687 -515.81945 0 1641700 -515.81945 -515.81945 -0.058596372 -0.027536766 -0.15951607 0.011263724 -515.81945 0 1641800 -515.81945 -515.81945 0.0098186641 0.1199071 0.11410378 -0.20455489 -515.81945 0 1641900 -515.81945 -515.81945 0.0016536405 0.0089476724 -0.0046465782 0.00065982711 -515.81945 0 1642000 -515.81945 -515.81945 3.5764727e-05 -1.8081837e-05 -9.5282096e-05 0.00022065812 -515.81945 0 1642100 -515.81945 -515.81945 1.1813735e-08 3.2528796e-08 -3.8968064e-09 6.8092145e-09 -515.81945 0 1642200 -515.81945 -515.81945 -2.0306861e-08 -2.8197388e-08 -2.486102e-08 -7.8621742e-09 -515.81945 0 1642300 -515.81945 -515.81945 -3.2854829e-08 -5.6867461e-08 6.8510723e-09 -4.8548098e-08 -515.81945 0 1642362 -515.81945 -515.81945 1.2434068e-08 7.8194318e-09 -1.7932253e-09 3.1275998e-08 -515.81945 0 Loop time of 1.48421 on 1 procs for 1275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.818481547 -515.819452536 -515.819452536 Force two-norm initial, final = 0.682225 2.57689e-11 Force max component initial, final = 0.478662 2.46988e-11 Final line search alpha, max atom move = 1 2.46988e-11 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2974 | 1.2974 | 1.2974 | 0.0 | 87.41 Neigh | 0.020673 | 0.020673 | 0.020673 | 0.0 | 1.39 Comm | 0.04097 | 0.04097 | 0.04097 | 0.0 | 2.76 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.09 Other | | 0.1236 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642362 -515.76446 -515.76446 77.66873 -443.47624 185.2 491.28243 -515.76446 0 1642400 -515.76514 -515.76514 -0.7694975 -0.28581078 1.8070915 -3.8297732 -515.76514 0 1642500 -515.76518 -515.76518 -2.7182053 -3.3185408 -2.08412 -2.7519552 -515.76518 0 1642600 -515.76518 -515.76518 -2.0170626 -0.14571611 -2.3745952 -3.5308766 -515.76518 0 1642700 -515.76518 -515.76518 0.20840189 0.32121786 0.20255462 0.10143319 -515.76518 0 1642800 -515.76518 -515.76518 1.3188629e-06 -0.00055820914 0.0015544363 -0.00099227054 -515.76518 0 1642900 -515.76518 -515.76518 0.00041097241 0.0005650346 0.00047810873 0.00018977391 -515.76518 0 1643000 -515.76518 -515.76518 2.6078748e-07 -6.8136783e-08 1.8530079e-08 8.3196915e-07 -515.76518 0 1643100 -515.76518 -515.76518 -3.4175158e-08 1.3301935e-07 -1.1578355e-07 -1.1976128e-07 -515.76518 0 1643162 -515.76518 -515.76518 4.111733e-09 6.8304795e-09 6.3626543e-09 -8.5793482e-10 -515.76518 0 Loop time of 0.893503 on 1 procs for 800 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.764455826 -515.765182674 -515.765182674 Force two-norm initial, final = 0.555155 8.68498e-12 Force max component initial, final = 0.388044 5.39638e-12 Final line search alpha, max atom move = 1 5.39638e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77603 | 0.77603 | 0.77603 | 0.0 | 86.85 Neigh | 0.019545 | 0.019545 | 0.019545 | 0.0 | 2.19 Comm | 0.024774 | 0.024774 | 0.024774 | 0.0 | 2.77 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.08 Other | | 0.07225 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643162 -515.72114 -515.72114 61.329419 -290.78969 98.244765 376.53318 -515.72114 0 1643200 -515.7215 -515.7215 3.9582313 3.8771943 4.7698169 3.2276826 -515.7215 0 1643300 -515.72152 -515.72152 -2.9077904 1.4288043 -2.0266079 -8.1255675 -515.72152 0 1643400 -515.72152 -515.72152 -0.0023140799 0.021267693 0.015157612 -0.043367544 -515.72152 0 1643466 -515.72152 -515.72152 -0.065393646 -0.062214452 -0.048418049 -0.085548437 -515.72152 0 Loop time of 0.364782 on 1 procs for 304 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.721141083 -515.721524174 -515.721524174 Force two-norm initial, final = 0.392636 9.46052e-05 Force max component initial, final = 0.297426 6.75693e-05 Final line search alpha, max atom move = 1 6.75693e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30877 | 0.30877 | 0.30877 | 0.0 | 84.65 Neigh | 0.015737 | 0.015737 | 0.015737 | 0.0 | 4.31 Comm | 0.01051 | 0.01051 | 0.01051 | 0.0 | 2.88 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.08 Other | | 0.0294 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643466 -515.69109 -515.69109 39.195155 -135.28327 12.771399 240.09734 -515.69109 0 1643500 -515.6912 -515.6912 -15.161397 -17.237056 -33.101162 4.8540269 -515.6912 0 1643600 -515.69121 -515.69121 0.15256308 0.23985234 0.25691755 -0.039080639 -515.69121 0 1643700 -515.69121 -515.69121 -0.13622159 -0.089957268 -0.12011959 -0.19858791 -515.69121 0 1643800 -515.69121 -515.69121 -0.18705273 -0.30530627 -0.24044128 -0.015410629 -515.69121 0 1643844 -515.69121 -515.69121 -0.057327495 -0.066319211 -0.050482687 -0.055180588 -515.69121 0 Loop time of 0.443985 on 1 procs for 378 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.691089066 -515.691206459 -515.691206459 Force two-norm initial, final = 0.222121 9.61126e-05 Force max component initial, final = 0.189663 5.23924e-05 Final line search alpha, max atom move = 1 5.23924e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38249 | 0.38249 | 0.38249 | 0.0 | 86.15 Neigh | 0.013077 | 0.013077 | 0.013077 | 0.0 | 2.95 Comm | 0.012291 | 0.012291 | 0.012291 | 0.0 | 2.77 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.08 Other | | 0.03569 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 24 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643844 -515.67547 -515.67547 55.679759 65.759985 -26.412531 127.69182 -515.67547 0 1643900 -515.67549 -515.67549 -12.112089 -6.8328413 -16.617897 -12.885528 -515.67549 0 1644000 -515.67549 -515.67549 0.045597706 0.004928152 0.064535591 0.067329376 -515.67549 0 1644054 -515.67549 -515.67549 0.0025678748 0.0087884193 -0.010820474 0.0097356792 -515.67549 0 Loop time of 0.237227 on 1 procs for 210 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.675474681 -515.675492739 -515.675492739 Force two-norm initial, final = 0.11602 2.0071e-05 Force max component initial, final = 0.100872 8.54834e-06 Final line search alpha, max atom move = 1 8.54834e-06 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20368 | 0.20368 | 0.20368 | 0.0 | 85.86 Neigh | 0.0080588 | 0.0080588 | 0.0080588 | 0.0 | 3.40 Comm | 0.0066907 | 0.0066907 | 0.0066907 | 0.0 | 2.82 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.09 Other | | 0.01855 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644054 -515.67423 -515.67423 7.012313 170.56018 -70.106465 -79.416781 -515.67423 0 1644100 -515.67433 -515.67433 -1.7730177 -2.9423094 -1.4506489 -0.92609492 -515.67433 0 1644200 -515.67433 -515.67433 0.36735556 3.1663301 -0.58285239 -1.481411 -515.67433 0 1644300 -515.67433 -515.67433 0.22284762 0.35255607 0.52150823 -0.20552143 -515.67433 0 1644400 -515.67433 -515.67433 -0.0017323789 0.04477671 -0.027955606 -0.02201824 -515.67433 0 1644500 -515.67433 -515.67433 -0.00085557668 -0.00076808426 -4.6657011e-05 -0.0017519888 -515.67433 0 1644600 -515.67433 -515.67433 5.9918144e-06 1.0458968e-07 8.9134489e-06 8.9574046e-06 -515.67433 0 1644700 -515.67433 -515.67433 2.4606724e-08 -4.7909814e-07 8.2392003e-07 -2.7100172e-07 -515.67433 0 1644800 -515.67433 -515.67433 -4.1617687e-08 -1.1986214e-07 6.1442092e-08 -6.6433014e-08 -515.67433 0 1644889 -515.67433 -515.67433 1.9315678e-08 3.9934226e-08 -9.9295115e-09 2.7942319e-08 -515.67433 0 Loop time of 0.988411 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.674227069 -515.674333218 -515.674333218 Force two-norm initial, final = 0.16485 3.95243e-11 Force max component initial, final = 0.134741 3.15457e-11 Final line search alpha, max atom move = 1 3.15457e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86533 | 0.86533 | 0.86533 | 0.0 | 87.55 Neigh | 0.012732 | 0.012732 | 0.012732 | 0.0 | 1.29 Comm | 0.026737 | 0.026737 | 0.026737 | 0.0 | 2.71 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.09 Other | | 0.08257 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644889 -515.68786 -515.68786 -46.083986 259.81962 -118.08746 -279.98412 -515.68786 0 1644900 -515.68817 -515.68817 58.914321 26.973507 80.49053 69.278926 -515.68817 0 1645000 -515.68823 -515.68823 -0.52047359 -0.4455295 -1.6906902 0.57479891 -515.68823 0 1645100 -515.68824 -515.68824 -1.9976536 -2.6112148 -1.3765342 -2.0052118 -515.68824 0 1645200 -515.68824 -515.68824 -1.6821789 -1.6396241 -1.1443251 -2.2625875 -515.68824 0 1645300 -515.68824 -515.68824 0.93963844 1.8228872 0.23757617 0.75845191 -515.68824 0 1645400 -515.68824 -515.68824 1.0501657 0.72192614 0.93342346 1.4951476 -515.68824 0 1645500 -515.68824 -515.68824 0.16512589 0.29914741 0.058788793 0.13744146 -515.68824 0 1645600 -515.68824 -515.68824 -0.0003140979 6.1591386e-05 -0.00041532517 -0.00058855991 -515.68824 0 1645700 -515.68824 -515.68824 1.1044178e-05 -7.101998e-05 0.00020600926 -0.00010185674 -515.68824 0 1645800 -515.68824 -515.68824 -1.1209026e-08 -1.4785455e-07 8.001096e-08 3.4216518e-08 -515.68824 0 1645900 -515.68824 -515.68824 -3.3148875e-09 9.6330655e-10 -4.1202336e-09 -6.7877356e-09 -515.68824 0 1645943 -515.68824 -515.68824 -1.6706948e-09 5.5331713e-09 -9.1922051e-09 -1.3530506e-09 -515.68824 0 Loop time of 1.21054 on 1 procs for 1054 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.68785622 -515.688238035 -515.688238035 Force two-norm initial, final = 0.326634 1.05448e-11 Force max component initial, final = 0.221185 7.26158e-12 Final line search alpha, max atom move = 1 7.26158e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0606 | 1.0606 | 1.0606 | 0.0 | 87.61 Neigh | 0.016989 | 0.016989 | 0.016989 | 0.0 | 1.40 Comm | 0.032774 | 0.032774 | 0.032774 | 0.0 | 2.71 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.09 Other | | 0.09891 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645943 -515.71595 -515.71595 -95.898134 401.06393 -157.94844 -530.80989 -515.71595 0 1646000 -515.71678 -515.71678 -15.081242 -5.931287 -134.89925 95.586806 -515.71678 0 1646100 -515.71686 -515.71686 1.6068631 2.0648285 2.0176783 0.73808262 -515.71686 0 1646200 -515.71686 -515.71686 3.1283597 3.4805217 2.7965536 3.1080037 -515.71686 0 1646300 -515.71686 -515.71686 0.026974392 0.75900585 0.054002929 -0.7320856 -515.71686 0 1646400 -515.71686 -515.71686 0.21023332 0.25704648 0.17284565 0.20080783 -515.71686 0 1646500 -515.71686 -515.71686 0.00116765 0.00016909499 0.0012325347 0.0021013204 -515.71686 0 1646600 -515.71686 -515.71686 -4.5221685e-06 -3.1807821e-05 -2.86039e-05 4.6845215e-05 -515.71686 0 1646602 -515.71686 -515.71686 0.00030270152 0.00037314751 0.00081955864 -0.00028460158 -515.71686 0 Loop time of 0.814647 on 1 procs for 659 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.715948911 -515.716864357 -515.716864357 Force two-norm initial, final = 0.5525 7.49597e-07 Force max component initial, final = 0.419311 6.47344e-07 Final line search alpha, max atom move = 1 6.47344e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67227 | 0.67227 | 0.67227 | 0.0 | 82.52 Neigh | 0.054137 | 0.054137 | 0.054137 | 0.0 | 6.65 Comm | 0.023822 | 0.023822 | 0.023822 | 0.0 | 2.92 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.08 Other | | 0.06357 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646602 -515.75527 -515.75527 -80.045008 569.54031 -226.51399 -583.16134 -515.75527 0 1646700 -515.75647 -515.75647 -5.1723248 4.5124098 -8.060268 -11.969116 -515.75647 0 1646800 -515.75648 -515.75648 1.4451946 1.7711628 2.1030002 0.46142087 -515.75648 0 1646900 -515.75648 -515.75648 0.16223337 -0.86759125 0.039624181 1.3146672 -515.75648 0 1647000 -515.75648 -515.75648 0.62714125 0.69030703 1.0881983 0.1029184 -515.75648 0 1647100 -515.75648 -515.75648 -0.10540399 -0.19158117 -0.043946416 -0.08068439 -515.75648 0 1647200 -515.75648 -515.75648 0.0014498956 -0.0024104804 0.0043159708 0.0024441964 -515.75648 0 1647300 -515.75648 -515.75648 0.00015506009 0.00018177659 6.8649229e-05 0.00021475447 -515.75648 0 1647400 -515.75648 -515.75648 -6.8823036e-08 1.8052899e-06 5.6435805e-07 -2.5761171e-06 -515.75648 0 1647500 -515.75648 -515.75648 -1.2521068e-08 -5.5914892e-09 -3.4037352e-08 2.0656372e-09 -515.75648 0 1647507 -515.75648 -515.75648 1.0342157e-08 -2.1933123e-08 2.5541419e-08 2.7418174e-08 -515.75648 0 Loop time of 1.11766 on 1 procs for 905 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.755269769 -515.75647873 -515.75647873 Force two-norm initial, final = 0.68155 3.60896e-11 Force max component initial, final = 0.460605 2.16596e-11 Final line search alpha, max atom move = 1 2.16596e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95279 | 0.95279 | 0.95279 | 0.0 | 85.25 Neigh | 0.040655 | 0.040655 | 0.040655 | 0.0 | 3.64 Comm | 0.031422 | 0.031422 | 0.031422 | 0.0 | 2.81 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.09 Other | | 0.09161 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647507 -515.80019 -515.80019 -102.16536 508.33544 -296.21759 -518.61393 -515.80019 0 1647600 -515.80137 -515.80137 12.668484 7.6345786 1.7953147 28.575558 -515.80137 0 1647700 -515.80138 -515.80138 -2.304322 2.3239347 -0.33474142 -8.9021593 -515.80138 0 1647800 -515.80138 -515.80138 -1.0074415 -5.7354728 1.6862942 1.0268541 -515.80138 0 1647900 -515.80138 -515.80138 0.79293925 -0.14930992 0.73344321 1.7946845 -515.80138 0 1648000 -515.80138 -515.80138 -0.2440288 0.096447783 -0.29690351 -0.53163067 -515.80138 0 1648100 -515.80138 -515.80138 0.2650678 0.38737301 0.23105713 0.17677327 -515.80138 0 1648174 -515.80138 -515.80138 -0.06696662 -0.064584962 -0.057076618 -0.079238279 -515.80138 0 Loop time of 0.811651 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.800186991 -515.801382743 -515.801382743 Force two-norm initial, final = 0.635317 0.000102031 Force max component initial, final = 0.409567 6.25853e-05 Final line search alpha, max atom move = 1 6.25853e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68178 | 0.68178 | 0.68178 | 0.0 | 84.00 Neigh | 0.0426 | 0.0426 | 0.0426 | 0.0 | 5.25 Comm | 0.023064 | 0.023064 | 0.023064 | 0.0 | 2.84 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.08 Other | | 0.06341 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648174 -515.84364 -515.84364 -53.66684 594.20712 -361.90838 -393.29926 -515.84364 0 1648200 -515.84444 -515.84444 17.888749 12.057243 12.991348 28.617655 -515.84444 0 1648300 -515.84451 -515.84451 1.8568255 4.8314362 4.6661901 -3.9271498 -515.84451 0 1648400 -515.84451 -515.84451 0.42251547 0.74565012 -0.35423045 0.87612674 -515.84451 0 1648500 -515.84451 -515.84451 0.26296863 0.077739126 0.18304396 0.52812279 -515.84451 0 1648600 -515.84451 -515.84451 -0.00028557907 -0.0019776389 0.014020566 -0.012899664 -515.84451 0 1648700 -515.84451 -515.84451 6.5910643e-05 8.0036351e-05 0.00032816255 -0.00021046697 -515.84451 0 1648773 -515.84451 -515.84451 -1.1030706e-06 4.75306e-05 5.716503e-06 -5.6556315e-05 -515.84451 0 Loop time of 0.70602 on 1 procs for 599 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.843642945 -515.844514818 -515.844514818 Force two-norm initial, final = 0.643004 5.86525e-08 Force max component initial, final = 0.4692 4.46636e-08 Final line search alpha, max atom move = 1 4.46636e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60572 | 0.60572 | 0.60572 | 0.0 | 85.79 Neigh | 0.02387 | 0.02387 | 0.02387 | 0.0 | 3.38 Comm | 0.019543 | 0.019543 | 0.019543 | 0.0 | 2.77 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.08 Other | | 0.05617 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25205 ave 25205 max 25205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25205 Ave neighs/atom = 217.284 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648773 -515.87392 -515.87392 -3.840976 614.28418 -422.14237 -203.66473 -515.87392 0 1648800 -515.87431 -515.87431 32.492828 36.117867 20.191395 41.169223 -515.87431 0 1648900 -515.87433 -515.87433 -24.351764 -8.6353104 -37.897359 -26.522622 -515.87433 0 1649000 -515.87433 -515.87433 -0.17217559 -0.3692126 -0.182124 0.034809835 -515.87433 0 1649100 -515.87433 -515.87433 -0.31070364 -0.26243215 -0.39387399 -0.27580478 -515.87433 0 1649159 -515.87434 -515.87434 0.057232202 -0.23546128 0.29688268 0.11027521 -515.87434 0 Loop time of 0.469168 on 1 procs for 386 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.873923404 -515.874335016 -515.874335016 Force two-norm initial, final = 0.615586 0.000313814 Force max component initial, final = 0.485011 0.000234449 Final line search alpha, max atom move = 1 0.000234449 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39833 | 0.39833 | 0.39833 | 0.0 | 84.90 Neigh | 0.019456 | 0.019456 | 0.019456 | 0.0 | 4.15 Comm | 0.01339 | 0.01339 | 0.01339 | 0.0 | 2.85 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.09 Other | | 0.03749 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649159 -515.8804 -515.8804 -38.498358 451.0926 -477.07887 -89.508804 -515.8804 0 1649200 -515.88052 -515.88052 -0.88111486 6.017071 2.1582372 -10.818653 -515.88052 0 1649300 -515.88052 -515.88052 -0.043050956 -0.1369066 0.14627962 -0.13852589 -515.88052 0 1649400 -515.88052 -515.88052 0.032266772 0.022287195 0.10620696 -0.031693842 -515.88052 0 1649500 -515.88052 -515.88052 -0.0019957714 0.0034821982 -0.0097586163 0.00028910386 -515.88052 0 1649600 -515.88052 -515.88052 4.1289898e-07 3.9870068e-07 5.6467446e-07 2.7532179e-07 -515.88052 0 1649700 -515.88052 -515.88052 6.9846352e-08 9.1536794e-08 -1.3785882e-08 1.3178814e-07 -515.88052 0 1649800 -515.88052 -515.88052 -3.1196021e-09 -4.8162978e-09 -1.1105086e-08 6.5625775e-09 -515.88052 0 1649900 -515.88052 -515.88052 -2.5829566e-09 1.7932497e-09 -6.344523e-10 -8.9076672e-09 -515.88052 0 1649927 -515.88052 -515.88052 1.7324218e-09 5.4078208e-09 -2.4620314e-10 3.5647732e-11 -515.88052 0 Loop time of 0.876461 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880402905 -515.880524057 -515.880524057 Force two-norm initial, final = 0.523865 4.46822e-12 Force max component initial, final = 0.376669 4.26849e-12 Final line search alpha, max atom move = 1 4.26849e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77536 | 0.77536 | 0.77536 | 0.0 | 88.46 Neigh | 0.0053012 | 0.0053012 | 0.0053012 | 0.0 | 0.60 Comm | 0.023493 | 0.023493 | 0.023493 | 0.0 | 2.68 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.08 Other | | 0.0714 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649927 -515.8551 -515.8551 12.060152 333.93958 -483.38294 185.62382 -515.8551 0 1650000 -515.85541 -515.85541 1.9601644 -0.87963649 3.1258445 3.6342854 -515.85541 0 1650100 -515.85541 -515.85541 -0.11411172 -0.39400465 -1.5790251 1.6306946 -515.85541 0 1650200 -515.85541 -515.85541 0.038518391 0.0038047106 0.09646494 0.015285522 -515.85541 0 1650300 -515.85541 -515.85541 0.024691854 -0.080032441 0.14642462 0.007683385 -515.85541 0 1650400 -515.85541 -515.85541 5.0919157e-05 -2.0387426e-05 -0.00012564856 0.00029879346 -515.85541 0 1650407 -515.85541 -515.85541 -3.6544649e-05 0.00024455365 -0.00022101558 -0.00013317202 -515.85541 0 Loop time of 0.588016 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.855096806 -515.85541199 -515.85541199 Force two-norm initial, final = 0.492254 2.86015e-07 Force max component initial, final = 0.381634 1.93052e-07 Final line search alpha, max atom move = 1 1.93052e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5127 | 0.5127 | 0.5127 | 0.0 | 87.19 Neigh | 0.010293 | 0.010293 | 0.010293 | 0.0 | 1.75 Comm | 0.016074 | 0.016074 | 0.016074 | 0.0 | 2.73 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.08 Other | | 0.04831 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650407 -515.79491 -515.79491 100.05994 176.46238 -453.18202 576.89946 -515.79491 0 1650500 -515.79654 -515.79654 -0.32719943 8.9571164 -8.5879532 -1.3507615 -515.79654 0 1650600 -515.79655 -515.79655 0.22817859 0.26907471 0.063481211 0.35197986 -515.79655 0 1650700 -515.79655 -515.79655 -0.20675197 2.3974472 -4.465021 1.4473179 -515.79655 0 1650800 -515.79655 -515.79655 -0.47520056 -0.48942479 -0.40998626 -0.52619062 -515.79655 0 1650900 -515.79655 -515.79655 0.16567394 0.26811813 0.19181125 0.037092458 -515.79655 0 1650959 -515.79655 -515.79655 0.097275549 0.18499262 0.12310368 -0.016269655 -515.79655 0 Loop time of 0.668074 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.79490883 -515.796553125 -515.796553125 Force two-norm initial, final = 0.621936 0.000195504 Force max component initial, final = 0.455481 0.000146071 Final line search alpha, max atom move = 1 0.000146071 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57056 | 0.57056 | 0.57056 | 0.0 | 85.40 Neigh | 0.025845 | 0.025845 | 0.025845 | 0.0 | 3.87 Comm | 0.01854 | 0.01854 | 0.01854 | 0.0 | 2.78 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.08 Other | | 0.05247 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25209 ave 25209 max 25209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25209 Ave neighs/atom = 217.319 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650959 -515.70478 -515.70478 209.01192 5.3716552 -385.36271 1007.0268 -515.70478 0 1651000 -515.70877 -515.70877 3.5512956 6.5597629 29.455128 -25.361004 -515.70877 0 1651100 -515.70903 -515.70903 -3.2091462 2.3997966 -25.05782 13.030585 -515.70903 0 1651200 -515.70903 -515.70903 0.65158984 2.4444771 1.5149842 -2.0046918 -515.70903 0 1651300 -515.70903 -515.70903 0.12807554 0.16315985 -0.23125126 0.45231802 -515.70903 0 1651400 -515.70903 -515.70903 0.085801153 0.17380832 0.10932235 -0.025727207 -515.70903 0 1651426 -515.70903 -515.70903 0.047719521 0.039595089 0.054488814 0.04907466 -515.70903 0 Loop time of 0.639464 on 1 procs for 467 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704781403 -515.709034469 -515.709034469 Force two-norm initial, final = 0.897317 8.26043e-05 Force max component initial, final = 0.795196 4.30447e-05 Final line search alpha, max atom move = 1 4.30447e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50506 | 0.50506 | 0.50506 | 0.0 | 78.98 Neigh | 0.065672 | 0.065672 | 0.065672 | 0.0 | 10.27 Comm | 0.020049 | 0.020049 | 0.020049 | 0.0 | 3.14 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.07 Other | | 0.04811 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651426 -515.59486 -515.59486 316.43791 -93.114015 -280.13871 1322.5665 -515.59486 0 1651500 -515.60168 -515.60168 -180.80712 -114.2299 -165.76135 -262.4301 -515.60168 0 1651600 -515.60173 -515.60173 0.75430439 -4.0823356 1.2539895 5.0912593 -515.60173 0 1651700 -515.60173 -515.60173 1.1459586 0.74484503 0.96314301 1.7298879 -515.60173 0 1651800 -515.60173 -515.60173 -0.020727987 0.19274503 0.25964017 -0.51456916 -515.60173 0 1651900 -515.60173 -515.60173 -0.0051416669 -0.0043569506 -0.0055761933 -0.0054918567 -515.60173 0 1652000 -515.60173 -515.60173 -3.9635137e-06 1.6076223e-05 -4.7250243e-05 1.9283479e-05 -515.60173 0 1652059 -515.60173 -515.60173 3.0780839e-06 -2.4006243e-06 7.6071399e-06 4.0277361e-06 -515.60173 0 Loop time of 0.799894 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.594858814 -515.601727845 -515.601727845 Force two-norm initial, final = 1.13278 7.49571e-09 Force max component initial, final = 1.04464 6.01112e-09 Final line search alpha, max atom move = 1 6.01112e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67852 | 0.67852 | 0.67852 | 0.0 | 84.83 Neigh | 0.033671 | 0.033671 | 0.033671 | 0.0 | 4.21 Comm | 0.02248 | 0.02248 | 0.02248 | 0.0 | 2.81 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.08 Other | | 0.06441 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25186 ave 25186 max 25186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25186 Ave neighs/atom = 217.121 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652059 -515.47517 -515.47517 404.59966 -71.493763 -257.39166 1542.6844 -515.47517 0 1652100 -515.48371 -515.48371 40.815327 -2.0386071 69.307119 55.17747 -515.48371 0 1652200 -515.48416 -515.48416 0.49907837 0.14772118 4.5444013 -3.1948873 -515.48416 0 1652300 -515.48417 -515.48417 -1.5937569 -1.469047 -1.7979218 -1.5143018 -515.48417 0 1652400 -515.48417 -515.48417 -0.014465304 -0.084463818 0.024633296 0.01643461 -515.48417 0 1652500 -515.48417 -515.48417 -3.5085003e-07 1.6593717e-07 1.4334215e-06 -2.6519087e-06 -515.48417 0 1652600 -515.48417 -515.48417 -1.9723674e-07 -1.9361477e-07 -1.7221777e-07 -2.2587768e-07 -515.48417 0 1652700 -515.48417 -515.48417 1.2106238e-09 -3.9712787e-09 3.6177102e-09 3.98544e-09 -515.48417 0 1652776 -515.48417 -515.48417 -2.4702964e-09 -7.0103329e-09 1.0946867e-09 -1.4952429e-09 -515.48417 0 Loop time of 0.906649 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.475169473 -515.48416908 -515.48416908 Force two-norm initial, final = 1.3105 5.94131e-12 Force max component initial, final = 1.21892 5.542e-12 Final line search alpha, max atom move = 1 5.542e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7653 | 0.7653 | 0.7653 | 0.0 | 84.41 Neigh | 0.041646 | 0.041646 | 0.041646 | 0.0 | 4.59 Comm | 0.025902 | 0.025902 | 0.025902 | 0.0 | 2.86 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.08 Other | | 0.07291 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652776 -515.35478 -515.35478 457.45446 -139.02105 -173.28295 1684.6674 -515.35478 0 1652800 -515.36434 -515.36434 34.087663 31.097515 61.126737 10.038737 -515.36434 0 1652900 -515.36515 -515.36515 -2.9073009 -9.033206 -5.9880708 6.2993739 -515.36515 0 1653000 -515.36517 -515.36517 4.7938867 6.4033208 -1.0313541 9.0096935 -515.36517 0 1653100 -515.36517 -515.36517 0.59087214 1.6069128 0.55325018 -0.38754652 -515.36517 0 1653200 -515.36517 -515.36517 -0.031594332 -0.0067907101 -0.02205685 -0.065935435 -515.36517 0 1653300 -515.36517 -515.36517 -0.00034055162 0.00045806124 -0.00076870528 -0.00071101081 -515.36517 0 1653400 -515.36517 -515.36517 -0.00020025978 -0.00018994606 -0.0002297923 -0.00018104098 -515.36517 0 1653500 -515.36517 -515.36517 1.4683771e-07 2.16566e-07 6.5808655e-07 -4.3413942e-07 -515.36517 0 1653600 -515.36517 -515.36517 5.6965916e-09 3.0155211e-09 -4.3228137e-09 1.8397067e-08 -515.36517 0 1653700 -515.36517 -515.36517 8.2426559e-09 5.3061831e-09 1.0622106e-08 8.7996789e-09 -515.36517 0 1653709 -515.36517 -515.36517 -1.5424914e-09 -3.2605716e-09 1.561328e-09 -2.9282307e-09 -515.36517 0 Loop time of 1.12364 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.354782897 -515.365172608 -515.365172608 Force two-norm initial, final = 1.42069 7.80254e-12 Force max component initial, final = 1.33164 2.57892e-12 Final line search alpha, max atom move = 1 2.57892e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95063 | 0.95063 | 0.95063 | 0.0 | 84.60 Neigh | 0.051845 | 0.051845 | 0.051845 | 0.0 | 4.61 Comm | 0.03181 | 0.03181 | 0.03181 | 0.0 | 2.83 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.08 Other | | 0.08823 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25147 ave 25147 max 25147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25147 Ave neighs/atom = 216.784 Neighbor list builds = 101 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653709 -515.24146 -515.24146 493.31722 -172.21344 -71.771212 1723.9363 -515.24146 0 1653800 -515.25195 -515.25195 99.293907 83.263697 172.34838 42.269645 -515.25195 0 1653900 -515.25207 -515.25207 -5.5467961 1.6250422 -16.770746 -1.4946846 -515.25207 0 1654000 -515.25208 -515.25208 -3.8884614 -11.258458 -7.295758 6.8888321 -515.25208 0 1654100 -515.25208 -515.25208 0.60295133 0.84448824 0.46052516 0.50384059 -515.25208 0 1654200 -515.25208 -515.25208 0.46927345 0.20321607 -0.358254 1.5628583 -515.25208 0 1654300 -515.25208 -515.25208 0.22782827 0.089386946 0.021794785 0.57230308 -515.25208 0 1654400 -515.25208 -515.25208 0.017121833 -0.2016097 0.0095430606 0.24343214 -515.25208 0 1654500 -515.25208 -515.25208 0.021583684 0.0073298462 0.036567041 0.020854165 -515.25208 0 1654600 -515.25208 -515.25208 0.0063908084 0.0096269105 0.0073116638 0.0022338509 -515.25208 0 1654700 -515.25208 -515.25208 0.0015844039 0.001482371 0.003957873 -0.00068703225 -515.25208 0 1654718 -515.25208 -515.25208 0.00086918857 0.0015247734 0.0019372061 -0.00085441379 -515.25208 0 Loop time of 1.26806 on 1 procs for 1009 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.241464451 -515.252083232 -515.252083232 Force two-norm initial, final = 1.44812 2.07478e-06 Force max component initial, final = 1.36331 1.53268e-06 Final line search alpha, max atom move = 1 1.53268e-06 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0452 | 1.0452 | 1.0452 | 0.0 | 82.42 Neigh | 0.084649 | 0.084649 | 0.084649 | 0.0 | 6.68 Comm | 0.03692 | 0.03692 | 0.03692 | 0.0 | 2.91 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.08 Other | | 0.1001 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25108 ave 25108 max 25108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25108 Ave neighs/atom = 216.448 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654718 -515.14015 -515.14015 470.81568 -118.38071 -129.30213 1660.1299 -515.14015 0 1654800 -515.1491 -515.1491 7.6020582 16.706642 22.147107 -16.047575 -515.1491 0 1654900 -515.14918 -515.14918 4.103992 1.3051284 6.4766621 4.5301856 -515.14918 0 1655000 -515.14919 -515.14919 -0.058701777 -0.27402106 -0.31924304 0.41715876 -515.14919 0 1655100 -515.14919 -515.14919 -0.0035377407 -0.0037848489 -0.0033473204 -0.0034810529 -515.14919 0 1655200 -515.14919 -515.14919 -2.265683e-05 -3.0933484e-05 -1.778775e-05 -1.9249255e-05 -515.14919 0 1655300 -515.14919 -515.14919 -2.7229798e-08 7.1355544e-09 -5.8748549e-08 -3.0076401e-08 -515.14919 0 1655400 -515.14919 -515.14919 2.6850578e-11 1.6164765e-09 -1.3253579e-09 -2.1056693e-10 -515.14919 0 1655500 -515.14919 -515.14919 3.5926733e-09 6.7572352e-11 -1.027787e-10 1.0813226e-08 -515.14919 0 1655517 -515.14919 -515.14919 -1.085215e-08 -8.6121698e-09 -8.5513039e-09 -1.5392978e-08 -515.14919 0 Loop time of 0.939163 on 1 procs for 799 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.140146281 -515.149186484 -515.149186484 Force two-norm initial, final = 1.39275 1.56541e-11 Force max component initial, final = 1.3135 1.21776e-11 Final line search alpha, max atom move = 1 1.21776e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79475 | 0.79475 | 0.79475 | 0.0 | 84.62 Neigh | 0.043523 | 0.043523 | 0.043523 | 0.0 | 4.63 Comm | 0.026471 | 0.026471 | 0.026471 | 0.0 | 2.82 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.08 Other | | 0.07349 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655517 -515.05197 -515.05197 450.64942 -81.36751 -110.24704 1543.5628 -515.05197 0 1655600 -515.05926 -515.05926 -6.2927498 -7.8749554 -4.8583211 -6.1449728 -515.05926 0 1655700 -515.0593 -515.0593 3.6245386 2.5872593 2.1831768 6.1031798 -515.0593 0 1655800 -515.0593 -515.0593 0.081076758 0.46309034 -0.35396721 0.13410715 -515.0593 0 1655900 -515.0593 -515.0593 0.2807548 0.39119795 0.26223318 0.18883326 -515.0593 0 1656000 -515.0593 -515.0593 -0.16383847 0.016930733 -0.36350513 -0.14494103 -515.0593 0 1656100 -515.0593 -515.0593 -0.086577938 -0.16850787 -0.18720851 0.095982558 -515.0593 0 1656152 -515.0593 -515.0593 -0.12489325 -0.30487029 -0.10791495 0.03810549 -515.0593 0 Loop time of 0.76287 on 1 procs for 635 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.051974379 -515.059301718 -515.059301718 Force two-norm initial, final = 1.29251 0.000265671 Force max component initial, final = 1.22176 0.000241407 Final line search alpha, max atom move = 1 0.000241407 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64467 | 0.64467 | 0.64467 | 0.0 | 84.51 Neigh | 0.034162 | 0.034162 | 0.034162 | 0.0 | 4.48 Comm | 0.021886 | 0.021886 | 0.021886 | 0.0 | 2.87 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.09 Other | | 0.06137 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656152 -514.97626 -514.97626 286.89477 -347.30239 -115.71456 1323.7013 -514.97626 0 1656200 -514.98152 -514.98152 2.6338111 -20.382138 6.1829817 22.10059 -514.98152 0 1656300 -514.98163 -514.98163 4.6096477 8.918708 -1.5014253 6.4116604 -514.98163 0 1656400 -514.98164 -514.98164 -0.74052819 -0.92999076 -1.0517129 -0.23988097 -514.98164 0 1656500 -514.98164 -514.98164 0.60953186 0.66927568 0.67462681 0.48469308 -514.98164 0 1656600 -514.98164 -514.98164 -0.049460738 -0.051602613 -0.048588041 -0.048191561 -514.98164 0 Loop time of 0.591042 on 1 procs for 448 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.976256264 -514.981635284 -514.981635284 Force two-norm initial, final = 1.14323 7.2776e-05 Force max component initial, final = 1.0481 4.08738e-05 Final line search alpha, max atom move = 1 4.08738e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48059 | 0.48059 | 0.48059 | 0.0 | 81.31 Neigh | 0.045242 | 0.045242 | 0.045242 | 0.0 | 7.65 Comm | 0.017795 | 0.017795 | 0.017795 | 0.0 | 3.01 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.08 Other | | 0.04683 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656600 -514.91067 -514.91067 210.32796 -335.14816 -135.29764 1101.4297 -514.91067 0 1656700 -514.91453 -514.91453 -5.2051151 -5.682413 3.5464035 -13.479336 -514.91453 0 1656800 -514.91453 -514.91453 -1.3036534 2.870154 -1.8966977 -4.8844166 -514.91453 0 1656900 -514.91454 -514.91454 1.5419706 2.6235444 -0.30813412 2.3105015 -514.91454 0 1657000 -514.91454 -514.91454 -0.094862296 -0.35663786 0.26449201 -0.19244104 -514.91454 0 1657100 -514.91454 -514.91454 0.024240419 -0.066921831 0.048518426 0.091124662 -514.91454 0 1657200 -514.91454 -514.91454 0.0054528167 0.024691929 0.0014482519 -0.0097817306 -514.91454 0 1657295 -514.91454 -514.91454 -0.00046415393 -0.0031150385 -0.00095395197 0.0026765287 -514.91454 0 Loop time of 0.846054 on 1 procs for 695 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.910666155 -514.914536002 -514.914536002 Force two-norm initial, final = 0.966096 3.38366e-06 Force max component initial, final = 0.872302 2.46777e-06 Final line search alpha, max atom move = 1 2.46777e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71582 | 0.71582 | 0.71582 | 0.0 | 84.61 Neigh | 0.035776 | 0.035776 | 0.035776 | 0.0 | 4.23 Comm | 0.024378 | 0.024378 | 0.024378 | 0.0 | 2.88 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.08 Other | | 0.0692 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657295 -514.85606 -514.85606 186.94265 -261.53269 -106.89279 929.25343 -514.85606 0 1657300 -514.85805 -514.85805 -165.42468 -72.631527 -121.23671 -302.4058 -514.85805 0 1657400 -514.85875 -514.85875 8.4417335 -2.7379718 8.2718395 19.791333 -514.85875 0 1657500 -514.85876 -514.85876 -0.16833565 -0.25948939 -0.5858377 0.34032015 -514.85876 0 1657600 -514.85876 -514.85876 0.13424 0.25712961 -0.12480432 0.27039471 -514.85876 0 1657698 -514.85876 -514.85876 -0.0010689751 -0.0055649226 -0.0024961694 0.0048541668 -514.85876 0 Loop time of 0.512646 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.85605681 -514.858755326 -514.858755326 Force two-norm initial, final = 0.808908 9.71617e-06 Force max component initial, final = 0.736073 4.40916e-06 Final line search alpha, max atom move = 1 4.40916e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41062 | 0.41062 | 0.41062 | 0.0 | 80.10 Neigh | 0.046278 | 0.046278 | 0.046278 | 0.0 | 9.03 Comm | 0.015745 | 0.015745 | 0.015745 | 0.0 | 3.07 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.08 Other | | 0.0395 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657698 -514.81356 -514.81356 150.42452 -190.68075 -87.832054 729.78636 -514.81356 0 1657700 -514.81368 -514.81368 86.57968 168.91219 154.59653 -63.769675 -514.81368 0 1657800 -514.81521 -514.81521 -3.8034864 -11.009709 -3.7447752 3.3440246 -514.81521 0 1657900 -514.81521 -514.81521 -0.32509188 -1.975957 -1.1666618 2.1673431 -514.81521 0 1658000 -514.81521 -514.81521 -0.2673581 -0.85945977 -0.31304035 0.37042582 -514.81521 0 1658100 -514.81521 -514.81521 0.0027311253 0.0034344932 0.0023629515 0.0023959312 -514.81521 0 1658200 -514.81521 -514.81521 6.6349745e-06 4.3828487e-06 3.737799e-05 -2.1855915e-05 -514.81521 0 1658300 -514.81521 -514.81521 9.35503e-07 2.7688992e-06 1.6012526e-06 -1.5636428e-06 -514.81521 0 1658400 -514.81521 -514.81521 5.6816769e-09 1.5976336e-08 8.8205662e-09 -7.7518715e-09 -514.81521 0 1658477 -514.81521 -514.81521 4.9067426e-09 1.8019911e-09 9.2107293e-09 3.7075076e-09 -514.81521 0 Loop time of 0.905753 on 1 procs for 779 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.813556699 -514.815208758 -514.815208758 Force two-norm initial, final = 0.632417 9.19882e-12 Force max component initial, final = 0.578165 7.29808e-12 Final line search alpha, max atom move = 1 7.29808e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77934 | 0.77934 | 0.77934 | 0.0 | 86.04 Neigh | 0.024801 | 0.024801 | 0.024801 | 0.0 | 2.74 Comm | 0.02563 | 0.02563 | 0.02563 | 0.0 | 2.83 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.09 Other | | 0.07501 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658477 -514.78346 -514.78346 108.51229 -120.66235 -72.609666 518.80888 -514.78346 0 1658500 -514.78423 -514.78423 27.731018 91.759294 -31.928348 23.362109 -514.78423 0 1658600 -514.7843 -514.7843 1.6242778 6.2985811 4.9383513 -6.3640989 -514.7843 0 1658700 -514.7843 -514.7843 1.0543866 0.85017788 1.7237661 0.58921593 -514.7843 0 1658800 -514.7843 -514.7843 -0.049131301 -0.077022631 -0.07439224 0.0040209685 -514.7843 0 1658900 -514.7843 -514.7843 0.0035446682 0.0058838592 0.0022119181 0.0025382274 -514.7843 0 1659000 -514.7843 -514.7843 2.3434358e-05 1.7311988e-05 3.3133433e-05 1.9857654e-05 -514.7843 0 1659075 -514.7843 -514.7843 3.4270087e-08 -8.3569488e-09 3.2234524e-08 7.8932685e-08 -514.7843 0 Loop time of 0.694011 on 1 procs for 598 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.783460055 -514.784297649 -514.784297649 Force two-norm initial, final = 0.447868 8.29059e-11 Force max component initial, final = 0.411073 6.25384e-11 Final line search alpha, max atom move = 1 6.25384e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58941 | 0.58941 | 0.58941 | 0.0 | 84.93 Neigh | 0.027766 | 0.027766 | 0.027766 | 0.0 | 4.00 Comm | 0.019985 | 0.019985 | 0.019985 | 0.0 | 2.88 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.08 Other | | 0.05615 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659075 -514.76592 -514.76592 63.829577 -51.705253 -59.627914 302.8219 -514.76592 0 1659100 -514.76619 -514.76619 -18.17397 -29.570601 6.0051692 -30.956478 -514.76619 0 1659200 -514.76621 -514.76621 1.3818841 3.142514 -0.31482572 1.317964 -514.76621 0 1659300 -514.76621 -514.76621 0.10672739 -0.75041156 -0.75150995 1.8221037 -514.76621 0 1659400 -514.76621 -514.76621 -0.51073525 -0.81558896 -0.5873592 -0.1292576 -514.76621 0 1659500 -514.76621 -514.76621 -0.050729375 -0.0023716789 -0.014867019 -0.13494943 -514.76621 0 1659600 -514.76621 -514.76621 0.00027867128 -0.00083983423 -0.00074285326 0.0024187013 -514.76621 0 1659700 -514.76621 -514.76621 1.7419112e-06 3.1961203e-05 4.3998282e-05 -7.0733751e-05 -514.76621 0 1659737 -514.76621 -514.76621 1.6286985e-05 -1.4034242e-06 2.7117954e-06 4.7552585e-05 -514.76621 0 Loop time of 0.760333 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.765917823 -514.766210687 -514.766210687 Force two-norm initial, final = 0.261055 3.79326e-08 Force max component initial, final = 0.23996 3.76802e-08 Final line search alpha, max atom move = 1 3.76802e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66142 | 0.66142 | 0.66142 | 0.0 | 86.99 Neigh | 0.013567 | 0.013567 | 0.013567 | 0.0 | 1.78 Comm | 0.021055 | 0.021055 | 0.021055 | 0.0 | 2.77 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.09 Other | | 0.06348 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659737 -514.76099 -514.76099 18.21011 16.241314 -47.933794 86.322808 -514.76099 0 1659800 -514.76102 -514.76102 0.85205336 4.0362803 -0.96510935 -0.51501088 -514.76102 0 1659900 -514.76102 -514.76102 -1.363522 0.062895674 -2.9799794 -1.1734823 -514.76102 0 1660000 -514.76102 -514.76102 -0.31173348 -0.61669321 -0.02822111 -0.29028613 -514.76102 0 1660100 -514.76102 -514.76102 -0.0077677742 0.028657951 0.034991148 -0.086952421 -514.76102 0 1660152 -514.76102 -514.76102 0.025451881 0.02125217 0.025626735 0.029476737 -514.76102 0 Loop time of 0.452166 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.760986725 -514.761020289 -514.761020289 Force two-norm initial, final = 0.0839664 3.53199e-05 Force max component initial, final = 0.0684071 2.33589e-05 Final line search alpha, max atom move = 1 2.33589e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39905 | 0.39905 | 0.39905 | 0.0 | 88.25 Neigh | 0.0019069 | 0.0019069 | 0.0019069 | 0.0 | 0.42 Comm | 0.01229 | 0.01229 | 0.01229 | 0.0 | 2.72 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.09 Other | | 0.03842 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660152 -514.76867 -514.76867 -26.657626 83.623744 -36.663945 -126.93268 -514.76867 0 1660200 -514.76873 -514.76873 1.4303317 0.74617465 1.5085468 2.0362737 -514.76873 0 1660300 -514.76873 -514.76873 0.43123219 -0.63006109 1.4701963 0.45356138 -514.76873 0 1660400 -514.76873 -514.76873 -0.078128731 0.12758324 -0.48020902 0.11823958 -514.76873 0 1660500 -514.76873 -514.76873 -0.0068471323 -0.066427052 -0.052490461 0.098376116 -514.76873 0 1660600 -514.76873 -514.76873 -1.1828371e-05 4.0879778e-05 -6.7320547e-05 -9.0443444e-06 -514.76873 0 1660700 -514.76873 -514.76873 -1.3421349e-06 4.4022512e-07 -1.9399065e-06 -2.5267234e-06 -514.76873 0 1660800 -514.76873 -514.76873 -9.4670551e-09 -1.1319653e-08 -9.6810308e-09 -7.4004812e-09 -514.76873 0 1660900 -514.76873 -514.76873 -1.6287935e-10 -1.1121136e-09 8.8705174e-10 -2.6357621e-10 -514.76873 0 1660912 -514.76873 -514.76873 1.7650663e-09 2.1166085e-09 3.2150667e-09 -3.6476342e-11 -514.76873 0 Loop time of 0.876267 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.768672469 -514.768734518 -514.768734518 Force two-norm initial, final = 0.129276 3.26441e-12 Force max component initial, final = 0.10059 2.54784e-12 Final line search alpha, max atom move = 1 2.54784e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76753 | 0.76753 | 0.76753 | 0.0 | 87.59 Neigh | 0.0081723 | 0.0081723 | 0.0081723 | 0.0 | 0.93 Comm | 0.024482 | 0.024482 | 0.024482 | 0.0 | 2.79 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.09 Other | | 0.07511 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660912 -514.78894 -514.78894 -69.258477 150.96787 -25.102445 -333.64085 -514.78894 0 1661000 -514.78931 -514.78931 22.175673 38.488675 7.5409156 20.497429 -514.78931 0 1661100 -514.78931 -514.78931 -0.012013718 0.13464734 -0.11427526 -0.05641323 -514.78931 0 1661200 -514.78931 -514.78931 -0.032720848 -0.039075096 -0.035450672 -0.023636774 -514.78931 0 1661300 -514.78931 -514.78931 -0.0001452492 -0.00011256291 -0.0003392181 1.6033412e-05 -514.78931 0 1661400 -514.78931 -514.78931 -4.2703354e-07 -3.5556381e-07 -3.9384948e-07 -5.3168732e-07 -514.78931 0 1661500 -514.78931 -514.78931 -1.038668e-07 -5.6679691e-08 -1.0455955e-07 -1.5036115e-07 -514.78931 0 1661600 -514.78931 -514.78931 5.5103282e-09 3.6840765e-08 2.2430721e-08 -4.2740502e-08 -514.78931 0 1661695 -514.78931 -514.78931 2.2974214e-09 2.2996953e-09 3.4454645e-09 1.1471046e-09 -514.78931 0 Loop time of 0.886492 on 1 procs for 783 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.788939956 -514.789310674 -514.789310674 Force two-norm initial, final = 0.30445 4.18286e-12 Force max component initial, final = 0.264394 2.73027e-12 Final line search alpha, max atom move = 1 2.73027e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7635 | 0.7635 | 0.7635 | 0.0 | 86.13 Neigh | 0.024132 | 0.024132 | 0.024132 | 0.0 | 2.72 Comm | 0.024918 | 0.024918 | 0.024918 | 0.0 | 2.81 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.09 Other | | 0.073 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661695 -514.82169 -514.82169 -107.91041 218.88822 -12.358073 -530.26138 -514.82169 0 1661700 -514.82238 -514.82238 -104.30621 39.784159 -37.401891 -315.30091 -514.82238 0 1661800 -514.82263 -514.82263 -1.7403738 -0.94873552 -0.87404976 -3.3983362 -514.82263 0 1661900 -514.82263 -514.82263 1.9067059 1.969909 1.115438 2.6347707 -514.82263 0 1662000 -514.82263 -514.82263 -0.11998913 -0.16630698 0.051935258 -0.24559568 -514.82263 0 1662100 -514.82263 -514.82263 0.025005758 -0.097885508 -0.11272381 0.28562659 -514.82263 0 1662200 -514.82263 -514.82263 -0.00050015196 -0.0004659355 -0.00056069731 -0.00047382306 -514.82263 0 1662300 -514.82263 -514.82263 -1.7856499e-05 -1.668323e-05 -1.9058534e-05 -1.7827732e-05 -514.82263 0 1662400 -514.82263 -514.82263 8.6595678e-08 8.511867e-08 8.5800203e-08 8.8868162e-08 -514.82263 0 1662500 -514.82263 -514.82263 -1.2161766e-09 -8.1358541e-09 -1.24751e-09 5.7348344e-09 -514.82263 0 1662600 -514.82263 -514.82263 -1.3469225e-09 -2.576453e-09 -4.1153081e-10 -1.0527836e-09 -514.82263 0 1662608 -514.82263 -514.82263 -1.6478106e-10 -1.1888644e-09 -2.687373e-09 3.3818942e-09 -514.82263 0 Loop time of 1.03893 on 1 procs for 913 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.821690222 -514.822632428 -514.822632428 Force two-norm initial, final = 0.476499 3.88856e-12 Force max component initial, final = 0.42018 2.67996e-12 Final line search alpha, max atom move = 1 2.67996e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90755 | 0.90755 | 0.90755 | 0.0 | 87.35 Neigh | 0.013325 | 0.013325 | 0.013325 | 0.0 | 1.28 Comm | 0.029071 | 0.029071 | 0.029071 | 0.0 | 2.80 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.09 Other | | 0.08787 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662608 -514.8667 -514.8667 -140.34385 288.59552 2.4998327 -712.1269 -514.8667 0 1662700 -514.86844 -514.86844 -9.6418543 -31.554103 11.489571 -8.861031 -514.86844 0 1662800 -514.86844 -514.86844 -0.25916424 -0.24974995 -0.26796079 -0.25978197 -514.86844 0 1662900 -514.86844 -514.86844 -0.073285537 -0.058343899 0.050444519 -0.21195723 -514.86844 0 1663000 -514.86844 -514.86844 0.0062055283 0.033116323 0.033575247 -0.048074985 -514.86844 0 1663100 -514.86844 -514.86844 0.0075839138 0.0086364273 0.012247139 0.0018681753 -514.86844 0 1663200 -514.86844 -514.86844 0.0077755743 0.0082966802 0.0098257719 0.0052042707 -514.86844 0 1663300 -514.86844 -514.86844 0.0030105239 0.0028308314 0.0026458194 0.0035549208 -514.86844 0 1663400 -514.86844 -514.86844 -3.9037666e-07 -1.8505517e-06 2.5234978e-06 -1.8440761e-06 -514.86844 0 1663500 -514.86844 -514.86844 1.7890985e-09 4.1191381e-09 -3.9240931e-09 5.1722505e-09 -514.86844 0 1663600 -514.86844 -514.86844 -1.1772835e-09 8.7756013e-10 4.6649286e-11 -4.4560601e-09 -514.86844 0 1663615 -514.86844 -514.86844 1.3534088e-09 -1.1206865e-10 6.8216917e-10 3.490126e-09 -514.86844 0 Loop time of 1.13478 on 1 procs for 1007 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.866701177 -514.868442577 -514.868442577 Force two-norm initial, final = 0.63863 3.2621e-12 Force max component initial, final = 0.564235 2.76553e-12 Final line search alpha, max atom move = 1 2.76553e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.979 | 0.979 | 0.979 | 0.0 | 86.27 Neigh | 0.026973 | 0.026973 | 0.026973 | 0.0 | 2.38 Comm | 0.03203 | 0.03203 | 0.03203 | 0.0 | 2.82 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.04 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.09 Other | | 0.09532 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663615 -514.92334 -514.92334 -170.49741 344.49362 19.954057 -875.9399 -514.92334 0 1663700 -514.92607 -514.92607 -3.3348922 -8.9422575 -2.2676592 1.2052402 -514.92607 0 1663800 -514.92607 -514.92607 -0.056621864 1.9453781 -1.8403208 -0.27492288 -514.92607 0 1663900 -514.92607 -514.92607 1.9447466 2.8659016 2.7432641 0.22507429 -514.92607 0 1664000 -514.92607 -514.92607 -0.014000309 -0.014375978 -0.014680138 -0.012944812 -514.92607 0 1664100 -514.92607 -514.92607 -5.2530178e-05 -5.0384023e-05 -5.7198956e-05 -5.0007554e-05 -514.92607 0 1664200 -514.92607 -514.92607 7.0983775e-08 2.139596e-07 2.5266802e-07 -2.5367629e-07 -514.92607 0 1664300 -514.92607 -514.92607 6.3454908e-09 4.6967258e-09 -6.9291387e-10 1.503266e-08 -514.92607 0 1664324 -514.92607 -514.92607 8.6455894e-10 4.469114e-09 -9.9903887e-10 -8.7639834e-10 -514.92607 0 Loop time of 0.803814 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.923342003 -514.926074401 -514.926074401 Force two-norm initial, final = 0.783627 4.05828e-12 Force max component initial, final = 0.693938 3.53948e-12 Final line search alpha, max atom move = 1 3.53948e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68984 | 0.68984 | 0.68984 | 0.0 | 85.82 Neigh | 0.025004 | 0.025004 | 0.025004 | 0.0 | 3.11 Comm | 0.022713 | 0.022713 | 0.022713 | 0.0 | 2.83 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.08 Other | | 0.06544 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664324 -514.99271 -514.99271 -301.96933 246.08686 28.75129 -1180.7462 -514.99271 0 1664400 -514.99728 -514.99728 17.941289 44.347988 -16.384196 25.860073 -514.99728 0 1664500 -514.9973 -514.9973 -0.91786049 -2.1523439 -1.1092197 0.50798215 -514.9973 0 1664600 -514.99731 -514.99731 -0.12352687 -0.35488325 -0.013929787 -0.0017675819 -514.99731 0 1664700 -514.99731 -514.99731 -0.041238484 -0.021767932 -0.045654875 -0.056292646 -514.99731 0 1664800 -514.99731 -514.99731 -0.00010484767 -0.00072986896 0.00029339346 0.0001219325 -514.99731 0 1664876 -514.99731 -514.99731 -0.00017714042 -6.1600649e-05 -0.00018922033 -0.00028060029 -514.99731 0 Loop time of 0.668895 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.992712862 -514.997307687 -514.997307687 Force two-norm initial, final = 0.999666 2.78118e-07 Force max component initial, final = 0.935261 2.22282e-07 Final line search alpha, max atom move = 1 2.22282e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56401 | 0.56401 | 0.56401 | 0.0 | 84.32 Neigh | 0.029453 | 0.029453 | 0.029453 | 0.0 | 4.40 Comm | 0.019459 | 0.019459 | 0.019459 | 0.0 | 2.91 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.10 Other | | 0.05522 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664876 -515.0789 -515.0789 -451.63482 97.821862 41.261881 -1493.9882 -515.0789 0 1664900 -515.08516 -515.08516 -78.935737 -32.468198 21.123835 -225.46285 -515.08516 0 1665000 -515.08586 -515.08586 -4.94589 -7.8838365 -6.8309485 -0.122885 -515.08586 0 1665100 -515.08587 -515.08587 -1.1605074 -0.053661622 -1.5276728 -1.9001877 -515.08587 0 1665200 -515.08587 -515.08587 0.10944942 0.37764266 0.095860377 -0.14515477 -515.08587 0 1665300 -515.08587 -515.08587 0.00030231049 -0.00138806 0.001923112 0.0003718795 -515.08587 0 1665400 -515.08587 -515.08587 -0.00048358677 -0.00056918882 -0.00036496984 -0.00051660163 -515.08587 0 1665500 -515.08587 -515.08587 3.7321926e-06 -2.8724536e-05 0.00014749281 -0.0001075717 -515.08587 0 1665600 -515.08587 -515.08587 -7.389059e-07 -8.0046773e-07 -8.4721266e-07 -5.6903729e-07 -515.08587 0 1665700 -515.08587 -515.08587 -1.3801161e-07 -2.6942948e-07 -1.5014913e-08 -1.2959044e-07 -515.08587 0 1665800 -515.08587 -515.08587 -3.4586128e-08 -2.6707218e-08 -4.5675397e-08 -3.1375769e-08 -515.08587 0 1665807 -515.08587 -515.08587 2.2254324e-08 1.8497108e-08 2.9685222e-08 1.8580643e-08 -515.08587 0 Loop time of 1.10655 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.078896595 -515.085868732 -515.085868732 Force two-norm initial, final = 1.23521 3.71482e-11 Force max component initial, final = 1.18303 2.34958e-11 Final line search alpha, max atom move = 1 2.34958e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93596 | 0.93596 | 0.93596 | 0.0 | 84.58 Neigh | 0.049142 | 0.049142 | 0.049142 | 0.0 | 4.44 Comm | 0.031578 | 0.031578 | 0.031578 | 0.0 | 2.85 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.09 Other | | 0.08865 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665807 -515.18621 -515.18621 -555.62857 -57.694222 67.672273 -1676.8638 -515.18621 0 1665900 -515.19503 -515.19503 -4.0352699 6.2695131 0.50800833 -18.883331 -515.19503 0 1666000 -515.19514 -515.19514 -2.6328278 -2.3738086 -1.0061106 -4.5185641 -515.19514 0 1666100 -515.19514 -515.19514 0.14386602 -0.64335783 1.1175617 -0.042605811 -515.19514 0 1666200 -515.19514 -515.19514 1.0635097 0.85648237 1.4229514 0.91109516 -515.19514 0 1666300 -515.19514 -515.19514 0.15667443 0.21240095 0.19846586 0.05915649 -515.19514 0 1666400 -515.19514 -515.19514 0.064380096 -0.11396189 -0.0074821916 0.31458437 -515.19514 0 1666500 -515.19514 -515.19514 -0.078005835 -0.099916355 -0.090101125 -0.044000025 -515.19514 0 1666600 -515.19514 -515.19514 -3.910292e-05 -2.3334828e-05 -7.1635245e-05 -2.2338687e-05 -515.19514 0 1666700 -515.19514 -515.19514 -6.4359975e-08 -8.1533895e-08 -3.829287e-08 -7.325316e-08 -515.19514 0 1666800 -515.19514 -515.19514 4.2588107e-09 8.3491686e-09 5.9817551e-09 -1.5544917e-09 -515.19514 0 1666894 -515.19514 -515.19514 1.8090046e-09 3.235904e-09 -1.6913104e-10 2.360241e-09 -515.19514 0 Loop time of 1.26655 on 1 procs for 1087 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.186214025 -515.19514293 -515.19514293 Force two-norm initial, final = 1.38568 3.61383e-12 Force max component initial, final = 1.32727 2.55994e-12 Final line search alpha, max atom move = 1 2.55994e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0821 | 1.0821 | 1.0821 | 0.0 | 85.44 Neigh | 0.044721 | 0.044721 | 0.044721 | 0.0 | 3.53 Comm | 0.036028 | 0.036028 | 0.036028 | 0.0 | 2.84 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.09 Other | | 0.1024 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666894 -515.31309 -515.31309 -509.24433 63.344494 110.50783 -1701.5853 -515.31309 0 1666900 -515.31975 -515.31975 -27.391429 -68.645824 -79.541408 66.012945 -515.31975 0 1667000 -515.32269 -515.32269 11.875054 11.750077 21.834996 2.0400882 -515.32269 0 1667100 -515.32275 -515.32275 -0.64351852 -2.4876017 2.673823 -2.1167769 -515.32275 0 1667200 -515.32275 -515.32275 0.66734365 0.1355029 0.62463616 1.2418919 -515.32275 0 1667300 -515.32275 -515.32275 -0.0090165406 -0.0037788301 -0.0064951926 -0.016775599 -515.32275 0 1667400 -515.32275 -515.32275 2.9608814e-06 -0.00032721178 0.00015249125 0.00018360318 -515.32275 0 1667500 -515.32275 -515.32275 -8.3068597e-08 -9.040693e-07 1.5024233e-06 -8.4755982e-07 -515.32275 0 1667600 -515.32275 -515.32275 -4.4379517e-10 1.2283313e-10 -5.6136972e-09 4.1594785e-09 -515.32275 0 1667637 -515.32275 -515.32275 -1.7819755e-09 -6.2973217e-09 -2.6644559e-09 3.615851e-09 -515.32275 0 Loop time of 0.929255 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.31308592 -515.322751066 -515.322751066 Force two-norm initial, final = 1.41281 1.08767e-11 Force max component initial, final = 1.34616 4.97921e-12 Final line search alpha, max atom move = 1 4.97921e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76044 | 0.76044 | 0.76044 | 0.0 | 81.83 Neigh | 0.066773 | 0.066773 | 0.066773 | 0.0 | 7.19 Comm | 0.027858 | 0.027858 | 0.027858 | 0.0 | 3.00 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.08 Other | | 0.07323 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 136 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667637 -515.4529 -515.4529 -464.21193 168.44004 102.43249 -1663.5083 -515.4529 0 1667700 -515.46257 -515.46257 -64.557911 -5.0398339 -113.86717 -74.766732 -515.46257 0 1667800 -515.46272 -515.46272 -12.731017 -9.4839064 -13.894416 -14.814729 -515.46272 0 1667900 -515.46272 -515.46272 -0.55162549 -0.62751308 -0.86522389 -0.16213949 -515.46272 0 1668000 -515.46272 -515.46272 -0.0020802463 -0.029366552 -0.049400905 0.072526718 -515.46272 0 1668100 -515.46272 -515.46272 1.2780099e-05 1.4312689e-05 -1.6050343e-06 2.5632642e-05 -515.46272 0 1668200 -515.46272 -515.46272 1.4080424e-08 1.2082068e-08 1.424738e-08 1.5911825e-08 -515.46272 0 1668300 -515.46272 -515.46272 5.4542062e-09 1.4139762e-08 -1.2544097e-09 3.4772664e-09 -515.46272 0 1668340 -515.46272 -515.46272 -7.0631155e-09 -9.3996846e-09 -7.1874325e-09 -4.6022294e-09 -515.46272 0 Loop time of 0.825586 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.452900121 -515.46272174 -515.46272174 Force two-norm initial, final = 1.39187 1.03162e-11 Force max component initial, final = 1.31542 7.42864e-12 Final line search alpha, max atom move = 1 7.42864e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69251 | 0.69251 | 0.69251 | 0.0 | 83.88 Neigh | 0.043403 | 0.043403 | 0.043403 | 0.0 | 5.26 Comm | 0.024053 | 0.024053 | 0.024053 | 0.0 | 2.91 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.09 Other | | 0.06478 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25084 ave 25084 max 25084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25084 Ave neighs/atom = 216.241 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668340 -515.5981 -515.5981 -354.99341 281.13715 186.84284 -1532.9602 -515.5981 0 1668400 -515.60656 -515.60656 11.724136 -13.422187 82.645848 -34.051253 -515.60656 0 1668500 -515.607 -515.607 -21.245271 -18.975058 -24.939725 -19.821031 -515.607 0 1668600 -515.607 -515.607 1.0472449 0.93982104 -0.88150993 3.0834235 -515.607 0 1668700 -515.607 -515.607 -1.6401001 -1.8222933 -1.7346053 -1.3634016 -515.607 0 1668800 -515.607 -515.607 -0.10526921 -0.11069383 -0.06070157 -0.14441225 -515.607 0 1668900 -515.607 -515.607 -0.00011476858 1.7823748e-05 -0.00027861566 -8.3513833e-05 -515.607 0 1669000 -515.607 -515.607 -0.00010568509 -0.00019900267 -0.00020471759 8.6664982e-05 -515.607 0 1669100 -515.607 -515.607 -3.1958173e-08 5.2923217e-09 3.601855e-08 -1.3718539e-07 -515.607 0 1669200 -515.607 -515.607 -3.8340014e-08 -1.2337601e-08 -3.2198938e-08 -7.0483504e-08 -515.607 0 1669298 -515.607 -515.607 -2.0837218e-09 -2.5183007e-09 -2.1518531e-09 -1.5810115e-09 -515.607 0 Loop time of 1.12577 on 1 procs for 958 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.598098191 -515.607004799 -515.607004799 Force two-norm initial, final = 1.30779 4.65988e-12 Force max component initial, final = 1.21168 1.98949e-12 Final line search alpha, max atom move = 1 1.98949e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95958 | 0.95958 | 0.95958 | 0.0 | 85.24 Neigh | 0.039399 | 0.039399 | 0.039399 | 0.0 | 3.50 Comm | 0.032162 | 0.032162 | 0.032162 | 0.0 | 2.86 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.09 Other | | 0.09339 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669298 -515.73852 -515.73852 -251.77844 326.24738 255.01731 -1336.6 -515.73852 0 1669300 -515.73895 -515.73895 -310.95398 -422.79322 -423.81227 -86.256462 -515.73895 0 1669400 -515.74565 -515.74565 -5.0206456 -3.2268712 -15.409826 3.5747601 -515.74565 0 1669500 -515.7457 -515.7457 0.057245944 0.56424638 -0.43816116 0.045652612 -515.7457 0 1669600 -515.7457 -515.7457 -0.0005288592 0.0065308358 -0.017016408 0.0088989944 -515.7457 0 1669700 -515.7457 -515.7457 0.0031670839 0.0025668749 0.0037162679 0.003218109 -515.7457 0 1669758 -515.7457 -515.7457 -3.0750057e-07 -2.0071914e-05 1.6866269e-05 2.283143e-06 -515.7457 0 Loop time of 0.576215 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.738521293 -515.745698857 -515.745698857 Force two-norm initial, final = 1.16804 2.08688e-08 Force max component initial, final = 1.05613 1.58532e-08 Final line search alpha, max atom move = 1 1.58532e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46454 | 0.46454 | 0.46454 | 0.0 | 80.62 Neigh | 0.048244 | 0.048244 | 0.048244 | 0.0 | 8.37 Comm | 0.018089 | 0.018089 | 0.018089 | 0.0 | 3.14 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.08 Other | | 0.04479 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669758 -515.86366 -515.86366 -241.30709 167.44071 269.87258 -1161.2346 -515.86366 0 1669800 -515.86857 -515.86857 -83.251919 -56.26289 -81.496781 -111.99609 -515.86857 0 1669900 -515.86889 -515.86889 -24.958364 -1.5780345 -33.629225 -39.667833 -515.86889 0 1670000 -515.8689 -515.8689 1.2248974 0.82905003 1.4102933 1.4353489 -515.8689 0 1670100 -515.8689 -515.8689 1.2244797 1.0137361 1.1513221 1.508381 -515.8689 0 1670200 -515.8689 -515.8689 0.100141 0.18698393 0.11089932 0.0025397573 -515.8689 0 1670300 -515.8689 -515.8689 0.022488119 -0.014395017 0.089974727 -0.0081153531 -515.8689 0 1670400 -515.8689 -515.8689 0.0013168839 0.017467366 0.00089317582 -0.014409891 -515.8689 0 1670500 -515.8689 -515.8689 6.636174e-05 9.7793137e-05 -5.213895e-05 0.00015343103 -515.8689 0 1670600 -515.8689 -515.8689 3.9429563e-08 1.5151499e-07 -4.2796633e-08 9.5703351e-09 -515.8689 0 1670700 -515.8689 -515.8689 1.4598674e-09 2.3676613e-12 1.1349136e-09 3.242321e-09 -515.8689 0 1670800 -515.8689 -515.8689 3.0505515e-09 3.6652934e-09 -8.8522419e-10 6.3715852e-09 -515.8689 0 1670827 -515.8689 -515.8689 -2.0976425e-09 -1.7452211e-09 -1.3079945e-09 -3.2397118e-09 -515.8689 0 Loop time of 1.29295 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863663556 -515.868902702 -515.868902702 Force two-norm initial, final = 1.0043 4.18364e-12 Force max component initial, final = 0.917349 2.55989e-12 Final line search alpha, max atom move = 1 2.55989e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0767 | 1.0767 | 1.0767 | 0.0 | 83.27 Neigh | 0.075027 | 0.075027 | 0.075027 | 0.0 | 5.80 Comm | 0.037759 | 0.037759 | 0.037759 | 0.0 | 2.92 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.08 Other | | 0.1022 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 149 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670827 -515.96218 -515.96218 -257.49419 -167.22317 337.16289 -942.42228 -515.96218 0 1670900 -515.96527 -515.96527 16.385277 29.811884 -20.520524 39.864473 -515.96527 0 1671000 -515.96535 -515.96535 -2.4994542 1.9844349 -7.3483664 -2.1344312 -515.96535 0 1671100 -515.96535 -515.96535 1.394571 3.3329166 1.0193919 -0.16859546 -515.96535 0 1671200 -515.96535 -515.96535 -2.2610949 -2.0290186 -3.3063505 -1.4479156 -515.96535 0 1671300 -515.96535 -515.96535 -0.46933751 -0.92857614 -0.55374833 0.074311951 -515.96535 0 1671400 -515.96535 -515.96535 -0.0054888273 0.0077226636 0.031802934 -0.055992079 -515.96535 0 1671500 -515.96535 -515.96535 0.030558714 0.025534559 0.046627658 0.019513924 -515.96535 0 1671600 -515.96535 -515.96535 -0.00093692852 -0.0009802301 -0.0010769224 -0.00075363309 -515.96535 0 1671627 -515.96535 -515.96535 6.0900052e-07 1.6775701e-06 -5.6426382e-07 7.1369527e-07 -515.96535 0 Loop time of 0.959234 on 1 procs for 800 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.962175983 -515.965349797 -515.965349797 Force two-norm initial, final = 0.839655 6.6411e-09 Force max component initial, final = 0.744346 1.56024e-09 Final line search alpha, max atom move = 1 1.56024e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80309 | 0.80309 | 0.80309 | 0.0 | 83.72 Neigh | 0.051434 | 0.051434 | 0.051434 | 0.0 | 5.36 Comm | 0.027792 | 0.027792 | 0.027792 | 0.0 | 2.90 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.08 Other | | 0.07593 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671627 -516.02426 -516.02426 -242.71658 -483.62788 398.61607 -643.13795 -516.02426 0 1671700 -516.02565 -516.02565 -51.01944 -33.0281 -72.54919 -47.48103 -516.02565 0 1671800 -516.0257 -516.0257 -3.851224 -2.5202193 -1.4404946 -7.592958 -516.0257 0 1671900 -516.0257 -516.0257 0.67607743 -2.5418564 -1.8802123 6.4503009 -516.0257 0 1672000 -516.0257 -516.0257 -0.81618791 -0.99480719 -0.92690615 -0.52685038 -516.0257 0 1672100 -516.0257 -516.0257 -0.010162455 -0.027444227 0.012825309 -0.015868448 -516.0257 0 1672200 -516.0257 -516.0257 -0.00011152861 -6.1128836e-05 -0.00015883295 -0.00011462404 -516.0257 0 1672300 -516.0257 -516.0257 -3.8711225e-05 -3.2876862e-05 -8.8507818e-06 -7.4406032e-05 -516.0257 0 1672333 -516.0257 -516.0257 -1.1405179e-05 -1.2581532e-05 -1.1540481e-05 -1.0093523e-05 -516.0257 0 Loop time of 0.819131 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.024258526 -516.025698742 -516.025698742 Force two-norm initial, final = 0.72757 1.57318e-08 Force max component initial, final = 0.507882 9.93586e-09 Final line search alpha, max atom move = 1 9.93586e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67894 | 0.67894 | 0.67894 | 0.0 | 82.88 Neigh | 0.051721 | 0.051721 | 0.051721 | 0.0 | 6.31 Comm | 0.024251 | 0.024251 | 0.024251 | 0.0 | 2.96 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.08 Other | | 0.06343 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672333 -516.04708 -516.04708 -90.137999 -518.86275 474.05822 -225.60946 -516.04708 0 1672400 -516.04738 -516.04738 -1.6833096 -12.014287 -1.5681476 8.5325061 -516.04738 0 1672500 -516.04738 -516.04738 -2.0810921 -1.7368393 -3.2936539 -1.2127831 -516.04738 0 1672600 -516.04738 -516.04738 -0.008605366 -0.40809097 0.16791045 0.21436442 -516.04738 0 1672700 -516.04738 -516.04738 -1.576611 -0.55839766 -2.2121054 -1.95933 -516.04738 0 1672774 -516.04738 -516.04738 6.2662839e-05 -0.0003819446 -0.00028717452 0.00085710765 -516.04738 0 Loop time of 0.522706 on 1 procs for 441 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.047081742 -516.047384178 -516.047384178 Force two-norm initial, final = 0.586294 1.92181e-06 Force max component initial, final = 0.409685 6.76771e-07 Final line search alpha, max atom move = 1 6.76771e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45531 | 0.45531 | 0.45531 | 0.0 | 87.11 Neigh | 0.0074129 | 0.0074129 | 0.0074129 | 0.0 | 1.42 Comm | 0.014672 | 0.014672 | 0.014672 | 0.0 | 2.81 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.09 Other | | 0.04476 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672774 -516.03462 -516.03462 47.715666 -515.06057 522.32735 135.88022 -516.03462 0 1672800 -516.03481 -516.03481 5.2672735 4.4744607 9.1033036 2.2240561 -516.03481 0 1672900 -516.03481 -516.03481 -0.85187386 -0.6453896 -1.1608803 -0.74935164 -516.03481 0 1673000 -516.03481 -516.03481 0.6656963 1.3171804 -0.9942215 1.67413 -516.03481 0 1673100 -516.03481 -516.03481 0.16365132 -0.10896143 0.27487224 0.32504315 -516.03481 0 1673200 -516.03481 -516.03481 0.04887807 0.069464991 -0.044876293 0.12204551 -516.03481 0 1673300 -516.03481 -516.03481 0.029209984 0.02350605 0.024602034 0.039521867 -516.03481 0 1673400 -516.03481 -516.03481 0.0022181298 0.0015491098 0.0031355687 0.0019697109 -516.03481 0 1673500 -516.03481 -516.03481 4.0183401e-05 3.2786512e-05 5.0629778e-05 3.7133914e-05 -516.03481 0 1673600 -516.03481 -516.03481 4.0556297e-09 -2.508431e-08 6.0380307e-08 -2.3129108e-08 -516.03481 0 1673678 -516.03481 -516.03481 -2.1832316e-08 -1.5920762e-08 -1.6619201e-08 -3.2956984e-08 -516.03481 0 Loop time of 1.03542 on 1 procs for 904 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.034617904 -516.034812217 -516.034812217 Force two-norm initial, final = 0.590574 3.22883e-11 Force max component initial, final = 0.4124 2.60205e-11 Final line search alpha, max atom move = 1 2.60205e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91169 | 0.91169 | 0.91169 | 0.0 | 88.05 Neigh | 0.0074048 | 0.0074048 | 0.0074048 | 0.0 | 0.72 Comm | 0.027992 | 0.027992 | 0.027992 | 0.0 | 2.70 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.08 Other | | 0.08726 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673678 -516.05361 -516.05361 -73.291903 -17.076681 -3.6639262 -199.1351 -516.05361 0 1673700 -516.05373 -516.05373 2.5307572 11.102478 -6.1844694 2.6742628 -516.05373 0 1673800 -516.05374 -516.05374 -0.20811402 1.087413 -1.2273558 -0.48439927 -516.05374 0 1673900 -516.05374 -516.05374 0.37497703 0.013492591 0.39971764 0.71172087 -516.05374 0 1674000 -516.05374 -516.05374 0.028372007 -0.084736129 0.34977446 -0.17992232 -516.05374 0 1674100 -516.05374 -516.05374 -0.00089264336 -0.0043748777 -0.00021459614 0.0019115438 -516.05374 0 1674200 -516.05374 -516.05374 -6.6099115e-08 -1.979656e-07 -6.931346e-08 6.8981716e-08 -516.05374 0 1674300 -516.05374 -516.05374 9.8207009e-10 3.1941076e-09 6.1090001e-09 -6.3568974e-09 -516.05374 0 1674334 -516.05374 -516.05374 -5.9773714e-10 -3.07467e-09 -4.9224636e-09 6.2039222e-09 -516.05374 0 Loop time of 0.753494 on 1 procs for 656 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.053608672 -516.053738929 -516.053738929 Force two-norm initial, final = 0.165903 8.77054e-12 Force max component initial, final = 0.15723 4.8985e-12 Final line search alpha, max atom move = 1 4.8985e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65961 | 0.65961 | 0.65961 | 0.0 | 87.54 Neigh | 0.010181 | 0.010181 | 0.010181 | 0.0 | 1.35 Comm | 0.02056 | 0.02056 | 0.02056 | 0.0 | 2.73 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.08 Other | | 0.06231 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674334 -516.01692 -516.01692 159.09684 -467.31354 557.64021 386.96386 -516.01692 0 1674400 -516.01749 -516.01749 -22.258 -15.060629 -26.140281 -25.573089 -516.01749 0 1674500 -516.0175 -516.0175 1.1685278 -0.17727198 -0.6111169 4.2939723 -516.0175 0 1674600 -516.0175 -516.0175 -0.45377145 -1.0434422 -0.43570701 0.11783488 -516.0175 0 1674700 -516.0175 -516.0175 -0.12166904 -0.19084301 -0.065558142 -0.10860598 -516.0175 0 1674800 -516.0175 -516.0175 -0.049175162 -0.035584963 -0.066134992 -0.045805531 -516.0175 0 1674900 -516.0175 -516.0175 -0.0013358524 -0.0025781181 0.0023672489 -0.0037966879 -516.0175 0 1675000 -516.0175 -516.0175 0.0064678854 0.01763313 0.0038727576 -0.002102231 -516.0175 0 1675100 -516.0175 -516.0175 2.3153839e-07 -3.7971777e-06 -3.5227342e-06 8.014527e-06 -516.0175 0 1675200 -516.0175 -516.0175 4.0208325e-10 -2.367039e-08 1.5066483e-08 9.8101571e-09 -516.0175 0 1675300 -516.0175 -516.0175 -5.8442876e-09 -1.6415175e-09 -3.3419928e-09 -1.2549352e-08 -516.0175 0 1675313 -516.0175 -516.0175 1.2831832e-10 -1.2763506e-09 2.4458407e-10 1.4167215e-09 -516.0175 0 Loop time of 1.10331 on 1 procs for 979 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.016921564 -516.017496774 -516.017496774 Force two-norm initial, final = 0.658119 2.14018e-12 Force max component initial, final = 0.440274 1.11851e-12 Final line search alpha, max atom move = 1 1.11851e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9625 | 0.9625 | 0.9625 | 0.0 | 87.24 Neigh | 0.019602 | 0.019602 | 0.019602 | 0.0 | 1.78 Comm | 0.03033 | 0.03033 | 0.03033 | 0.0 | 2.75 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.09 Other | | 0.08967 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675313 -515.96265 -515.96265 245.03306 -390.12516 539.32676 585.89758 -515.96265 0 1675400 -515.96373 -515.96373 4.683171 2.4661755 17.915306 -6.3319685 -515.96373 0 1675500 -515.96373 -515.96373 0.23543984 0.33002477 0.24675137 0.12954338 -515.96373 0 1675600 -515.96373 -515.96373 0.026839865 0.0067689411 -0.0033426132 0.077093268 -515.96373 0 1675700 -515.96373 -515.96373 0.021448951 0.020290054 0.031897284 0.012159514 -515.96373 0 1675800 -515.96373 -515.96373 2.7301775e-07 -3.228574e-06 4.8348161e-06 -7.8718876e-07 -515.96373 0 1675900 -515.96373 -515.96373 -7.0282212e-08 -8.6509735e-08 -9.6011599e-08 -2.8325301e-08 -515.96373 0 1675911 -515.96373 -515.96373 3.8254309e-09 3.6407598e-09 9.9951905e-09 -2.1596575e-09 -515.96373 0 Loop time of 0.701482 on 1 procs for 598 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.962650188 -515.963734324 -515.963734324 Force two-norm initial, final = 0.714551 1.05917e-11 Force max component initial, final = 0.462624 7.89185e-12 Final line search alpha, max atom move = 1 7.89185e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6019 | 0.6019 | 0.6019 | 0.0 | 85.80 Neigh | 0.021439 | 0.021439 | 0.021439 | 0.0 | 3.06 Comm | 0.019935 | 0.019935 | 0.019935 | 0.0 | 2.84 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.08 Other | | 0.05752 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25110 ave 25110 max 25110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25110 Ave neighs/atom = 216.466 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675911 -515.90153 -515.90153 181.71353 -473.41857 395.5965 622.96266 -515.90153 0 1676000 -515.90272 -515.90272 -8.5767032 -14.477403 8.2116118 -19.464319 -515.90272 0 1676100 -515.90273 -515.90273 2.9207718 7.5539683 -0.84733863 2.0556858 -515.90273 0 1676200 -515.90273 -515.90273 -0.21730629 0.098140817 -0.90760834 0.15754865 -515.90273 0 1676300 -515.90273 -515.90273 0.017984663 0.32740337 -0.20435691 -0.069092465 -515.90273 0 1676400 -515.90273 -515.90273 -0.00054296884 -0.0094468457 0.0061040973 0.0017138418 -515.90273 0 1676500 -515.90273 -515.90273 -1.7336642e-05 5.347982e-05 2.8172399e-05 -0.00013366215 -515.90273 0 1676600 -515.90273 -515.90273 2.2054547e-06 2.1798955e-06 -2.4258333e-06 6.8623018e-06 -515.90273 0 1676602 -515.90273 -515.90273 1.5102266e-05 -4.9947321e-05 8.3294833e-05 1.1959284e-05 -515.90273 0 Loop time of 0.835772 on 1 procs for 691 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.901533291 -515.902731052 -515.902731052 Force two-norm initial, final = 0.708541 7.81045e-08 Force max component initial, final = 0.491959 6.57775e-08 Final line search alpha, max atom move = 1 6.57775e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69562 | 0.69562 | 0.69562 | 0.0 | 83.23 Neigh | 0.048824 | 0.048824 | 0.048824 | 0.0 | 5.84 Comm | 0.024385 | 0.024385 | 0.024385 | 0.0 | 2.92 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.09 Other | | 0.06605 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25118 Ave neighs/atom = 216.534 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676602 -515.84121 -515.84121 65.668511 -615.44025 261.51008 550.9357 -515.84121 0 1676700 -515.84216 -515.84216 18.096277 24.177459 1.7215432 28.389827 -515.84216 0 1676800 -515.84217 -515.84217 -0.4321294 -1.7052287 1.6833144 -1.2744739 -515.84217 0 1676900 -515.84217 -515.84217 0.31168679 -1.9572451 -0.87434313 3.7666486 -515.84217 0 1677000 -515.84217 -515.84217 0.20102971 0.43791877 0.066655432 0.098514927 -515.84217 0 1677100 -515.84217 -515.84217 0.4379237 0.041275665 0.71514347 0.55735197 -515.84217 0 1677200 -515.84217 -515.84217 0.15619738 0.046917383 0.27142919 0.15024558 -515.84217 0 1677300 -515.84217 -515.84217 0.10926222 0.14428166 0.011828127 0.17167686 -515.84217 0 1677400 -515.84217 -515.84217 0.012134726 0.0098128647 0.016106939 0.010484375 -515.84217 0 1677500 -515.84217 -515.84217 1.4689643e-05 5.2304733e-05 3.0299792e-06 -1.1265785e-05 -515.84217 0 1677600 -515.84217 -515.84217 3.479698e-06 1.0603596e-05 2.7241562e-06 -2.8886584e-06 -515.84217 0 1677700 -515.84217 -515.84217 -2.551157e-08 -3.4663796e-08 -1.6100613e-08 -2.5770302e-08 -515.84217 0 1677735 -515.84217 -515.84217 -2.9214258e-10 -3.1483926e-09 3.9294904e-09 -1.6575256e-09 -515.84217 0 Loop time of 1.3504 on 1 procs for 1133 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.841208632 -515.842169804 -515.842169804 Force two-norm initial, final = 0.697301 8.96509e-12 Force max component initial, final = 0.486072 3.10333e-12 Final line search alpha, max atom move = 1 3.10333e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1542 | 1.1542 | 1.1542 | 0.0 | 85.47 Neigh | 0.044603 | 0.044603 | 0.044603 | 0.0 | 3.30 Comm | 0.038491 | 0.038491 | 0.038491 | 0.0 | 2.85 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.08 Other | | 0.1117 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677735 -515.78735 -515.78735 38.773777 -470.1486 152.31321 434.15672 -515.78735 0 1677800 -515.78798 -515.78798 4.3861764 8.9952689 -0.20662392 4.3698844 -515.78798 0 1677900 -515.78799 -515.78799 1.0373115 -0.49810411 1.9315388 1.6784997 -515.78799 0 1678000 -515.78799 -515.78799 0.015128161 0.10467051 0.15126727 -0.2105533 -515.78799 0 1678100 -515.78799 -515.78799 0.17146551 0.19155101 0.080092879 0.24275264 -515.78799 0 1678167 -515.78799 -515.78799 0.079988111 0.09616362 0.0720683 0.071732413 -515.78799 0 Loop time of 0.494631 on 1 procs for 432 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.787347597 -515.787987745 -515.787987745 Force two-norm initial, final = 0.531262 0.000115744 Force max component initial, final = 0.371339 7.59697e-05 Final line search alpha, max atom move = 1 7.59697e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42549 | 0.42549 | 0.42549 | 0.0 | 86.02 Neigh | 0.015067 | 0.015067 | 0.015067 | 0.0 | 3.05 Comm | 0.013931 | 0.013931 | 0.013931 | 0.0 | 2.82 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.08 Other | | 0.03966 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678167 -515.74436 -515.74436 12.162387 -321.75322 53.081145 305.15924 -515.74436 0 1678200 -515.74464 -515.74464 15.229 0.50573717 30.653202 14.52806 -515.74464 0 1678300 -515.74466 -515.74466 -0.21001898 -0.45519101 -0.48135698 0.30649107 -515.74466 0 1678400 -515.74466 -515.74466 0.063431478 0.053884163 0.046593948 0.089816324 -515.74466 0 1678500 -515.74466 -515.74466 -0.025924764 -0.10165603 -0.068622163 0.092503904 -515.74466 0 1678600 -515.74466 -515.74466 -8.3026218e-07 7.6727995e-06 1.3394472e-06 -1.1503033e-05 -515.74466 0 1678700 -515.74466 -515.74466 2.2800212e-07 -4.4268758e-07 4.0988036e-07 7.1681358e-07 -515.74466 0 1678800 -515.74466 -515.74466 3.111915e-08 7.1971586e-08 5.9738264e-08 -3.83524e-08 -515.74466 0 1678873 -515.74466 -515.74466 -1.2914644e-09 1.5229664e-09 -3.7333319e-09 -1.6640278e-09 -515.74466 0 Loop time of 0.817804 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.744358566 -515.74465973 -515.74465973 Force two-norm initial, final = 0.360997 6.12553e-12 Force max component initial, final = 0.254141 2.94883e-12 Final line search alpha, max atom move = 1 2.94883e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70156 | 0.70156 | 0.70156 | 0.0 | 85.79 Neigh | 0.026321 | 0.026321 | 0.026321 | 0.0 | 3.22 Comm | 0.023106 | 0.023106 | 0.023106 | 0.0 | 2.83 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.08 Other | | 0.06598 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678873 -515.7147 -515.7147 32.673816 -135.67652 2.1025574 231.59541 -515.7147 0 1678900 -515.7148 -515.7148 0.30060236 -1.2957056 2.0910942 0.10641852 -515.7148 0 1679000 -515.71481 -515.71481 0.45151986 1.4636025 0.30397736 -0.41302032 -515.71481 0 1679100 -515.71481 -515.71481 -0.0020755314 0.0042506355 0.022388704 -0.032865933 -515.71481 0 1679200 -515.71481 -515.71481 -0.020786594 -0.017898518 -0.020118598 -0.024342665 -515.71481 0 1679300 -515.71481 -515.71481 0.00016665065 0.0010722379 -0.0030359842 0.0024636982 -515.71481 0 1679400 -515.71481 -515.71481 6.298739e-06 -4.6861999e-07 1.4334903e-05 5.029934e-06 -515.71481 0 1679500 -515.71481 -515.71481 3.7365191e-09 7.1961562e-07 -7.4980071e-07 4.1394649e-08 -515.71481 0 1679514 -515.71481 -515.71481 -1.2265392e-07 -2.471596e-07 -1.6846764e-08 -1.0395538e-07 -515.71481 0 Loop time of 0.765366 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.714702522 -515.714809683 -515.714809683 Force two-norm initial, final = 0.215973 2.30834e-10 Force max component initial, final = 0.182932 1.9524e-10 Final line search alpha, max atom move = 1 1.9524e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6706 | 0.6706 | 0.6706 | 0.0 | 87.62 Neigh | 0.0089965 | 0.0089965 | 0.0089965 | 0.0 | 1.18 Comm | 0.020929 | 0.020929 | 0.020929 | 0.0 | 2.73 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.09 Other | | 0.06404 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679514 -515.69928 -515.69928 59.240645 73.531238 -40.712279 144.90298 -515.69928 0 1679600 -515.6993 -515.6993 1.3009873 0.64166125 0.7435834 2.5177171 -515.6993 0 1679700 -515.6993 -515.6993 -1.7126361 -2.6503443 -1.2225378 -1.2650262 -515.6993 0 1679800 -515.6993 -515.6993 -0.26647681 -0.40446839 -0.34300047 -0.051961555 -515.6993 0 1679900 -515.6993 -515.6993 0.017750851 -0.004063782 0.062941877 -0.0056255415 -515.6993 0 1680000 -515.6993 -515.6993 0.023206743 0.029935753 0.01624594 0.023438536 -515.6993 0 1680100 -515.6993 -515.6993 0.0058410039 0.0153207 -0.003797038 0.00599935 -515.6993 0 1680126 -515.6993 -515.6993 0.0072911479 0.03519241 -0.0012163946 -0.012102571 -515.6993 0 Loop time of 0.699225 on 1 procs for 612 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699278605 -515.699299812 -515.699299812 Force two-norm initial, final = 0.132848 3.03317e-05 Force max component initial, final = 0.114459 2.77986e-05 Final line search alpha, max atom move = 1 2.77986e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6137 | 0.6137 | 0.6137 | 0.0 | 87.77 Neigh | 0.0081353 | 0.0081353 | 0.0081353 | 0.0 | 1.16 Comm | 0.019104 | 0.019104 | 0.019104 | 0.0 | 2.73 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.09 Other | | 0.05755 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680126 -515.69804 -515.69804 19.857969 171.72934 -82.635662 -29.519773 -515.69804 0 1680200 -515.69815 -515.69815 -10.311451 -6.6962802 -15.39006 -8.8480119 -515.69815 0 1680300 -515.69816 -515.69816 0.61726962 0.02797848 1.3755853 0.44824509 -515.69816 0 1680400 -515.69816 -515.69816 0.38993723 0.40597742 0.27638972 0.48744455 -515.69816 0 1680500 -515.69816 -515.69816 0.078912813 0.075084157 -0.05017434 0.21182862 -515.69816 0 1680600 -515.69816 -515.69816 0.030729251 0.038107337 0.021034055 0.033046361 -515.69816 0 1680700 -515.69816 -515.69816 3.0672654e-05 -0.00012815383 -2.7339141e-05 0.00024751093 -515.69816 0 1680800 -515.69816 -515.69816 5.7723259e-06 2.0372571e-05 1.4089705e-05 -1.7145298e-05 -515.69816 0 1680900 -515.69816 -515.69816 -2.9956196e-09 1.0451698e-09 5.5122769e-09 -1.5544306e-08 -515.69816 0 1680994 -515.69816 -515.69816 7.6475266e-09 1.8583095e-08 5.3373535e-09 -9.7786828e-10 -515.69816 0 Loop time of 1.0424 on 1 procs for 868 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698035585 -515.698159357 -515.698159357 Force two-norm initial, final = 0.158552 1.78787e-11 Force max component initial, final = 0.135653 1.46781e-11 Final line search alpha, max atom move = 1 1.46781e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88887 | 0.88887 | 0.88887 | 0.0 | 85.27 Neigh | 0.039519 | 0.039519 | 0.039519 | 0.0 | 3.79 Comm | 0.029234 | 0.029234 | 0.029234 | 0.0 | 2.80 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.08 Other | | 0.08377 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25155 ave 25155 max 25155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25155 Ave neighs/atom = 216.853 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680994 -515.71157 -515.71157 -61.836146 251.42384 -125.25823 -311.67405 -515.71157 0 1681000 -515.71185 -515.71185 -132.65124 -149.81218 -125.14426 -122.99729 -515.71185 0 1681100 -515.712 -515.712 -3.9803709 3.0313059 -13.939389 -1.0330301 -515.712 0 1681200 -515.712 -515.712 -0.85825852 -0.76526746 -0.84833783 -0.96117026 -515.712 0 1681300 -515.712 -515.712 -0.082373766 0.059191746 0.066735203 -0.37304825 -515.712 0 1681400 -515.712 -515.712 -0.015786941 -0.058416658 -0.036763341 0.047819174 -515.712 0 1681500 -515.712 -515.712 7.3832636e-05 -0.0015674926 0.035862711 -0.034073721 -515.712 0 1681600 -515.712 -515.712 -0.0011539964 -0.0014591201 -0.002461553 0.00045868398 -515.712 0 1681700 -515.712 -515.712 1.9555269e-05 2.0500206e-05 1.7568318e-05 2.0597282e-05 -515.712 0 1681800 -515.712 -515.712 1.7166076e-08 1.5826965e-08 -9.2607033e-09 4.4931966e-08 -515.712 0 1681838 -515.712 -515.712 -4.0820571e-09 -2.7050763e-09 -7.5782528e-09 -1.9628421e-09 -515.712 0 Loop time of 0.979466 on 1 procs for 844 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.711574719 -515.712000103 -515.712000103 Force two-norm initial, final = 0.342074 9.09211e-12 Force max component initial, final = 0.246195 5.98592e-12 Final line search alpha, max atom move = 1 5.98592e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85763 | 0.85763 | 0.85763 | 0.0 | 87.56 Neigh | 0.013682 | 0.013682 | 0.013682 | 0.0 | 1.40 Comm | 0.026545 | 0.026545 | 0.026545 | 0.0 | 2.71 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.08 Other | | 0.08061 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25180 ave 25180 max 25180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25180 Ave neighs/atom = 217.069 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681838 -515.73941 -515.73941 -90.771023 411.63159 -161.0489 -522.89575 -515.73941 0 1681900 -515.74024 -515.74024 2.2634085 -7.6285542 -9.1628786 23.581658 -515.74024 0 1682000 -515.7403 -515.7403 1.136514 3.2231272 0.2874101 -0.10099516 -515.7403 0 1682100 -515.7403 -515.7403 0.7171363 -1.1908665 2.2436098 1.0986656 -515.7403 0 1682200 -515.7403 -515.7403 0.94280759 2.284087 -2.0125523 2.5568881 -515.7403 0 1682300 -515.7403 -515.7403 -0.028571351 0.22042502 -0.22072038 -0.085418698 -515.7403 0 1682400 -515.7403 -515.7403 0.0020964645 0.0032747528 0.002731305 0.00028333568 -515.7403 0 1682500 -515.7403 -515.7403 -0.00012072523 -0.00014951553 -0.00011578055 -9.6879617e-05 -515.7403 0 1682600 -515.7403 -515.7403 -1.3704658e-07 -1.652137e-07 -3.8643382e-07 1.4050778e-07 -515.7403 0 1682700 -515.7403 -515.7403 2.8710897e-07 3.3781178e-07 3.3624686e-07 1.8726828e-07 -515.7403 0 1682774 -515.7403 -515.7403 -2.1689443e-08 -3.1867014e-08 2.044399e-08 -5.3645304e-08 -515.7403 0 Loop time of 1.11412 on 1 procs for 936 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.739412503 -515.74030008 -515.74030008 Force two-norm initial, final = 0.552803 5.35534e-11 Force max component initial, final = 0.413015 4.23785e-11 Final line search alpha, max atom move = 1 4.23785e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95549 | 0.95549 | 0.95549 | 0.0 | 85.76 Neigh | 0.03648 | 0.03648 | 0.03648 | 0.0 | 3.27 Comm | 0.031063 | 0.031063 | 0.031063 | 0.0 | 2.79 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.08 Other | | 0.08998 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25168 ave 25168 max 25168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25168 Ave neighs/atom = 216.966 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682774 -515.77819 -515.77819 -31.866567 622.30617 -197.95437 -519.9515 -515.77819 0 1682800 -515.77912 -515.77912 -4.6352399 -5.721333 -15.105029 6.9206426 -515.77912 0 1682900 -515.77924 -515.77924 3.6633743 6.7509657 6.0103852 -1.7712279 -515.77924 0 1683000 -515.77924 -515.77924 -0.65915042 -0.30985427 -1.9746065 0.30700954 -515.77924 0 1683100 -515.77924 -515.77924 -0.20173364 -0.28551552 -0.032202306 -0.28748309 -515.77924 0 1683200 -515.77924 -515.77924 -0.0014427966 0.0020381796 -0.0055506226 -0.00081594669 -515.77924 0 1683300 -515.77924 -515.77924 -0.0008078316 0.00030015333 0.0004924274 -0.0032160755 -515.77924 0 1683400 -515.77924 -515.77924 -0.00097707267 -0.00066559459 -0.00094652624 -0.0013190972 -515.77924 0 1683424 -515.77924 -515.77924 -3.6180315e-05 -5.6705336e-05 5.0288528e-05 -0.00010212414 -515.77924 0 Loop time of 0.77376 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.778188368 -515.77923844 -515.77923844 Force two-norm initial, final = 0.6716 2.48662e-07 Force max component initial, final = 0.491471 8.06684e-08 Final line search alpha, max atom move = 1 8.06684e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65999 | 0.65999 | 0.65999 | 0.0 | 85.30 Neigh | 0.028754 | 0.028754 | 0.028754 | 0.0 | 3.72 Comm | 0.021951 | 0.021951 | 0.021951 | 0.0 | 2.84 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.08 Other | | 0.06229 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683424 -515.82224 -515.82224 -88.985331 532.004 -300.5405 -498.41949 -515.82224 0 1683500 -515.82331 -515.82331 37.75004 21.398384 57.488773 34.362964 -515.82331 0 1683600 -515.82334 -515.82334 -1.1319859 -0.9426018 -1.0146226 -1.4387332 -515.82334 0 1683700 -515.82334 -515.82334 0.022426922 0.10285542 -0.035359209 -0.00021544299 -515.82334 0 1683800 -515.82334 -515.82334 -4.0890692e-05 0.0007320754 0.00059501007 -0.0014497575 -515.82334 0 1683900 -515.82334 -515.82334 4.1227403e-07 -2.8359652e-06 -1.9719938e-06 6.0447811e-06 -515.82334 0 1684000 -515.82334 -515.82334 4.4454028e-08 6.6603561e-08 2.3708044e-08 4.305048e-08 -515.82334 0 1684057 -515.82334 -515.82334 -1.41231e-09 -3.6080219e-09 -1.9617078e-09 1.3327999e-09 -515.82334 0 Loop time of 0.785914 on 1 procs for 633 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.822243442 -515.823337884 -515.823337884 Force two-norm initial, final = 0.637409 5.13325e-12 Force max component initial, final = 0.420117 2.84819e-12 Final line search alpha, max atom move = 1 2.84819e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65789 | 0.65789 | 0.65789 | 0.0 | 83.71 Neigh | 0.042436 | 0.042436 | 0.042436 | 0.0 | 5.40 Comm | 0.022536 | 0.022536 | 0.022536 | 0.0 | 2.87 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.08 Other | | 0.06227 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684057 -515.86351 -515.86351 -49.059269 582.12692 -388.27242 -341.03231 -515.86351 0 1684100 -515.86422 -515.86422 6.8913204 9.3563691 -1.234194 12.551786 -515.86422 0 1684200 -515.86426 -515.86426 0.18080966 -1.0367243 -0.16086145 1.7400148 -515.86426 0 1684300 -515.86426 -515.86426 -0.23378438 -1.2929489 0.52607237 0.065523384 -515.86426 0 1684400 -515.86426 -515.86426 -0.2735024 -0.34047235 -0.2249396 -0.25509524 -515.86426 0 1684500 -515.86426 -515.86426 0.0036172146 0.003923943 0.0057032036 0.0012244972 -515.86426 0 1684600 -515.86426 -515.86426 -4.6570705e-06 -2.1767961e-06 -2.1764394e-06 -9.6179758e-06 -515.86426 0 1684700 -515.86426 -515.86426 -8.5801958e-08 2.9853751e-07 -3.3039994e-07 -2.2554345e-07 -515.86426 0 1684725 -515.86426 -515.86426 -1.1384507e-08 1.2037347e-06 -3.9859759e-07 -8.3929068e-07 -515.86426 0 Loop time of 0.819904 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863505486 -515.864258241 -515.864258241 Force two-norm initial, final = 0.625701 1.23113e-09 Force max component initial, final = 0.459645 9.50133e-10 Final line search alpha, max atom move = 1 9.50133e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70445 | 0.70445 | 0.70445 | 0.0 | 85.92 Neigh | 0.024649 | 0.024649 | 0.024649 | 0.0 | 3.01 Comm | 0.022969 | 0.022969 | 0.022969 | 0.0 | 2.80 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.08 Other | | 0.06701 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684725 -515.89094 -515.89094 1.8812038 615.0835 -431.34026 -178.09963 -515.89094 0 1684800 -515.89127 -515.89127 -0.82844145 2.1220863 1.0466103 -5.6540209 -515.89127 0 1684900 -515.89128 -515.89128 -2.991457 -2.4520295 -0.6321222 -5.8902195 -515.89128 0 1685000 -515.89128 -515.89128 0.89797741 2.1525581 -0.4547501 0.99612424 -515.89128 0 1685100 -515.89128 -515.89128 0.12962768 0.20928997 -0.022037383 0.20163044 -515.89128 0 1685200 -515.89128 -515.89128 0.090108254 0.11398312 0.058576736 0.097764902 -515.89128 0 1685300 -515.89128 -515.89128 -0.025010616 -0.028611589 -0.017294117 -0.029126143 -515.89128 0 1685400 -515.89128 -515.89128 -0.00022945511 0.0018541429 4.7668558e-05 -0.0025901768 -515.89128 0 1685500 -515.89128 -515.89128 -2.1088724e-07 4.128634e-07 -9.1502685e-07 -1.3049826e-07 -515.89128 0 1685600 -515.89128 -515.89128 1.2224602e-08 -1.9072827e-09 -9.5838899e-09 4.8164979e-08 -515.89128 0 1685700 -515.89128 -515.89128 -8.1526175e-09 -1.2966097e-08 -6.5577476e-09 -4.9340084e-09 -515.89128 0 1685741 -515.89128 -515.89128 -5.3830257e-11 5.7919993e-10 -6.0121556e-10 -1.3947515e-10 -515.89128 0 Loop time of 1.18834 on 1 procs for 1016 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.890938491 -515.891279509 -515.891279509 Force two-norm initial, final = 0.613951 2.10302e-12 Force max component initial, final = 0.485633 5.91333e-13 Final line search alpha, max atom move = 1 5.91333e-13 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0328 | 1.0328 | 1.0328 | 0.0 | 86.91 Neigh | 0.026087 | 0.026087 | 0.026087 | 0.0 | 2.20 Comm | 0.032252 | 0.032252 | 0.032252 | 0.0 | 2.71 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.09 Other | | 0.09601 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25206 ave 25206 max 25206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25206 Ave neighs/atom = 217.293 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685741 -515.89337 -515.89337 -3.0605225 490.08565 -481.22301 -18.044214 -515.89337 0 1685800 -515.89348 -515.89348 0.067626025 0.97271323 -2.8894214 2.1195862 -515.89348 0 1685900 -515.89348 -515.89348 -1.4503619 -0.17634931 -1.8451614 -2.3295752 -515.89348 0 1686000 -515.89348 -515.89348 0.068532143 0.045802404 0.051169912 0.10862411 -515.89348 0 1686100 -515.89348 -515.89348 -0.0039576116 0.017163637 -0.094067434 0.065030961 -515.89348 0 1686200 -515.89348 -515.89348 0.0028766893 0.0031775621 0.0033853661 0.0020671397 -515.89348 0 1686215 -515.89348 -515.89348 0.0008948568 0.0031091072 0.0011802819 -0.0016048187 -515.89348 0 Loop time of 0.55069 on 1 procs for 474 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.893370315 -515.893476008 -515.893476008 Force two-norm initial, final = 0.54279 3.33097e-06 Force max component initial, final = 0.386936 2.4541e-06 Final line search alpha, max atom move = 1 2.4541e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48733 | 0.48733 | 0.48733 | 0.0 | 88.49 Neigh | 0.0027144 | 0.0027144 | 0.0027144 | 0.0 | 0.49 Comm | 0.014573 | 0.014573 | 0.014573 | 0.0 | 2.65 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.08 Other | | 0.04551 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686215 -515.8632 -515.8632 13.748426 314.02738 -496.97053 224.18843 -515.8632 0 1686300 -515.8636 -515.8636 11.954939 18.295473 7.1627205 10.406624 -515.8636 0 1686400 -515.86361 -515.86361 1.14329 0.054569236 -0.51698998 3.8922907 -515.86361 0 1686500 -515.86361 -515.86361 0.11338929 -0.053920292 -1.9097127 2.3038009 -515.86361 0 1686600 -515.86361 -515.86361 0.067199146 0.23003641 -0.51118989 0.48275091 -515.86361 0 1686700 -515.86361 -515.86361 0.012004809 0.01581254 0.016040198 0.0041616889 -515.86361 0 1686800 -515.86361 -515.86361 0.0011018375 0.0021269261 0.00048046384 0.00069812259 -515.86361 0 1686900 -515.86361 -515.86361 7.1064048e-05 7.4710255e-05 3.7801707e-05 0.00010068018 -515.86361 0 1687000 -515.86361 -515.86361 1.4640596e-08 -7.7395587e-08 3.2639895e-08 8.8677479e-08 -515.86361 0 1687100 -515.86361 -515.86361 8.3586451e-09 2.0083839e-08 1.4147527e-08 -9.1554306e-09 -515.86361 0 1687183 -515.86361 -515.86361 -1.6572474e-09 -1.9113649e-09 3.4820639e-10 -3.4085838e-09 -515.86361 0 Loop time of 1.1292 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863204136 -515.863606592 -515.863606592 Force two-norm initial, final = 0.504314 3.41099e-12 Force max component initial, final = 0.392368 2.69092e-12 Final line search alpha, max atom move = 1 2.69092e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9873 | 0.9873 | 0.9873 | 0.0 | 87.43 Neigh | 0.019041 | 0.019041 | 0.019041 | 0.0 | 1.69 Comm | 0.030949 | 0.030949 | 0.030949 | 0.0 | 2.74 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.08 Other | | 0.0908 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25201 ave 25201 max 25201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25201 Ave neighs/atom = 217.25 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687183 -515.7984 -515.7984 113.27885 208.01537 -471.4982 603.31939 -515.7984 0 1687200 -515.79999 -515.79999 -47.521846 59.762728 -168.39326 -33.935003 -515.79999 0 1687300 -515.80023 -515.80023 -12.27876 -8.6685696 -13.986066 -14.181644 -515.80023 0 1687400 -515.80024 -515.80024 9.9161721 8.4099429 10.502649 10.835924 -515.80024 0 1687500 -515.80024 -515.80024 0.0014685705 0.005801102 0.013603177 -0.014998568 -515.80024 0 1687600 -515.80024 -515.80024 -2.2377332e-05 0.0002756362 -8.5006153e-05 -0.00025776204 -515.80024 0 1687700 -515.80024 -515.80024 9.8102229e-08 -3.159997e-07 1.6019097e-06 -9.9160334e-07 -515.80024 0 1687800 -515.80024 -515.80024 8.9981585e-10 -3.7070102e-09 3.2284332e-09 3.1780246e-09 -515.80024 0 1687817 -515.80024 -515.80024 3.8842777e-09 -2.8356104e-09 8.1991564e-09 6.2892872e-09 -515.80024 0 Loop time of 0.803188 on 1 procs for 634 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.798395872 -515.800242889 -515.800242889 Force two-norm initial, final = 0.655382 8.87765e-12 Force max component initial, final = 0.47635 6.47598e-12 Final line search alpha, max atom move = 1 6.47598e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67332 | 0.67332 | 0.67332 | 0.0 | 83.83 Neigh | 0.043161 | 0.043161 | 0.043161 | 0.0 | 5.37 Comm | 0.022867 | 0.022867 | 0.022867 | 0.0 | 2.85 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.08 Other | | 0.06307 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25197 ave 25197 max 25197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25197 Ave neighs/atom = 217.216 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687817 -515.70398 -515.70398 196.62845 -34.352201 -416.03523 1040.2728 -515.70398 0 1687900 -515.70837 -515.70837 -4.271689 4.3801313 -14.131455 -3.0637437 -515.70837 0 1688000 -515.70849 -515.70849 2.4433485 2.3543126 1.1374472 3.8382857 -515.70849 0 1688100 -515.70849 -515.70849 0.00037156338 -0.0019117326 -0.0028720747 0.0058984975 -515.70849 0 1688200 -515.70849 -515.70849 0.00016239144 0.00050306618 -0.00016815565 0.00015226379 -515.70849 0 1688300 -515.70849 -515.70849 -3.5384658e-08 -4.0346979e-08 -5.2925988e-08 -1.2881006e-08 -515.70849 0 1688315 -515.70849 -515.70849 1.0416506e-07 1.6329351e-07 4.2824204e-08 1.0637746e-07 -515.70849 0 Loop time of 0.588382 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.703980825 -515.708488378 -515.708488378 Force two-norm initial, final = 0.932635 1.61086e-10 Force max component initial, final = 0.821461 1.28988e-10 Final line search alpha, max atom move = 1 1.28988e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50091 | 0.50091 | 0.50091 | 0.0 | 85.13 Neigh | 0.024743 | 0.024743 | 0.024743 | 0.0 | 4.21 Comm | 0.016488 | 0.016488 | 0.016488 | 0.0 | 2.80 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.08 Other | | 0.04565 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 45 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688315 -515.59057 -515.59057 313.45576 -91.59512 -316.21326 1348.1757 -515.59057 0 1688400 -515.59765 -515.59765 -5.0141306 -3.0902574 -7.6143314 -4.3378031 -515.59765 0 1688500 -515.59767 -515.59767 -0.35212833 -1.1882129 -1.8558854 1.9877133 -515.59767 0 1688600 -515.59767 -515.59767 -1.3713843 -1.2432603 -2.5141521 -0.35674047 -515.59767 0 1688700 -515.59767 -515.59767 -0.11468444 -0.29581936 -0.42456727 0.3763333 -515.59767 0 1688800 -515.59767 -515.59767 -0.045286571 -0.16196481 -0.15260224 0.17870733 -515.59767 0 1688900 -515.59767 -515.59767 0.15613495 0.062070309 0.218338 0.18799653 -515.59767 0 1688952 -515.59767 -515.59767 -0.020906384 -0.14131206 0.040615488 0.037977421 -515.59767 0 Loop time of 0.774723 on 1 procs for 637 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590570493 -515.597672637 -515.597672637 Force two-norm initial, final = 1.16056 0.000125048 Force max component initial, final = 1.06486 0.000111667 Final line search alpha, max atom move = 1 0.000111667 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65445 | 0.65445 | 0.65445 | 0.0 | 84.48 Neigh | 0.036853 | 0.036853 | 0.036853 | 0.0 | 4.76 Comm | 0.021952 | 0.021952 | 0.021952 | 0.0 | 2.83 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.08 Other | | 0.06077 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688952 -515.46817 -515.46817 451.92467 -38.381786 -199.44865 1593.6044 -515.46817 0 1689000 -515.47732 -515.47732 -218.98601 -344.14926 -364.54791 51.739161 -515.47732 0 1689100 -515.47771 -515.47771 0.64014537 0.20146168 -8.7399685 10.458943 -515.47771 0 1689200 -515.47772 -515.47772 0.64886608 1.1919812 0.33747095 0.41714611 -515.47772 0 1689300 -515.47772 -515.47772 0.67443119 0.61733093 0.431621 0.97434163 -515.47772 0 1689400 -515.47772 -515.47772 -0.0021990145 -0.0024116877 -0.0036093866 -0.00057596934 -515.47772 0 1689500 -515.47772 -515.47772 -2.3312667e-05 -3.1111589e-05 -2.6316991e-05 -1.2509421e-05 -515.47772 0 1689600 -515.47772 -515.47772 -2.159929e-07 -2.4177316e-07 -3.2318881e-07 -8.3016725e-08 -515.47772 0 1689699 -515.47772 -515.47772 5.9303127e-09 -3.8359361e-10 4.0281806e-10 1.7771714e-08 -515.47772 0 Loop time of 0.930383 on 1 procs for 747 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.468167462 -515.477718593 -515.477718593 Force two-norm initial, final = 1.34534 3.05083e-11 Force max component initial, final = 1.25912 1.40391e-11 Final line search alpha, max atom move = 1 1.40391e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78364 | 0.78364 | 0.78364 | 0.0 | 84.23 Neigh | 0.045064 | 0.045064 | 0.045064 | 0.0 | 4.84 Comm | 0.026544 | 0.026544 | 0.026544 | 0.0 | 2.85 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.08 Other | | 0.07423 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25174 ave 25174 max 25174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25174 Ave neighs/atom = 217.017 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689699 -515.34699 -515.34699 471.88887 -133.76731 -169.19341 1718.6273 -515.34699 0 1689700 -515.34748 -515.34748 -469.84733 -517.77554 -508.53481 -383.23164 -515.34748 0 1689800 -515.35768 -515.35768 -34.784919 5.8064201 -24.743376 -85.417801 -515.35768 0 1689900 -515.35777 -515.35777 1.8134688 6.494574 4.8272422 -5.8814098 -515.35777 0 1690000 -515.35777 -515.35777 -2.0123312 -2.1249374 0.36717583 -4.2792321 -515.35777 0 1690100 -515.35778 -515.35778 0.63484069 -0.93460229 1.1093783 1.729746 -515.35778 0 1690200 -515.35778 -515.35778 0.3097835 0.12012919 0.38942476 0.41979657 -515.35778 0 1690300 -515.35778 -515.35778 0.13445044 0.35660646 -0.088507503 0.13525236 -515.35778 0 1690400 -515.35778 -515.35778 0.032496556 0.017591282 0.056908546 0.022989839 -515.35778 0 1690500 -515.35778 -515.35778 -0.0076110976 -0.0046150354 -0.011164374 -0.0070538832 -515.35778 0 1690600 -515.35778 -515.35778 -0.0046238965 -0.0048423987 -0.0017868616 -0.0072424293 -515.35778 0 1690700 -515.35778 -515.35778 -0.00021388041 -0.00020516899 -0.00021860712 -0.00021786512 -515.35778 0 1690798 -515.35778 -515.35778 -0.00012068039 -0.00015516236 -0.00010330036 -0.00010357845 -515.35778 0 Loop time of 1.40144 on 1 procs for 1099 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.346992766 -515.357776099 -515.357776099 Force two-norm initial, final = 1.44766 1.6882e-07 Force max component initial, final = 1.35851 1.2273e-07 Final line search alpha, max atom move = 1 1.2273e-07 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1206 | 1.1206 | 1.1206 | 0.0 | 79.96 Neigh | 0.1333 | 0.1333 | 0.1333 | 0.0 | 9.51 Comm | 0.042004 | 0.042004 | 0.042004 | 0.0 | 3.00 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.08 Other | | 0.1042 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25139 ave 25139 max 25139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25139 Ave neighs/atom = 216.716 Neighbor list builds = 232 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690798 -515.2334 -515.2334 462.58588 -197.38456 -132.96218 1718.1044 -515.2334 0 1690800 -515.23403 -515.23403 126.86511 308.84523 313.98274 -242.23263 -515.23403 0 1690900 -515.24396 -515.24396 1.6552497 4.1475275 5.7314869 -4.9132655 -515.24396 0 1691000 -515.24399 -515.24399 0.46196592 -0.099081134 1.3923589 0.092619971 -515.24399 0 1691100 -515.24399 -515.24399 0.91335486 1.9932509 0.34201349 0.40480021 -515.24399 0 1691200 -515.24399 -515.24399 0.010447517 -0.12774122 -0.070474304 0.22955808 -515.24399 0 1691300 -515.24399 -515.24399 -0.025793695 0.0011529133 -0.032053655 -0.046480342 -515.24399 0 1691400 -515.24399 -515.24399 0.00093271258 0.0012634038 0.00053328551 0.0010014485 -515.24399 0 1691451 -515.24399 -515.24399 -0.00024241966 -0.00082434992 0.00062358983 -0.00052649888 -515.24399 0 Loop time of 0.800489 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.233401386 -515.243986348 -515.243986348 Force two-norm initial, final = 1.44867 9.30045e-07 Force max component initial, final = 1.35875 6.52367e-07 Final line search alpha, max atom move = 1 6.52367e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6793 | 0.6793 | 0.6793 | 0.0 | 84.86 Neigh | 0.03446 | 0.03446 | 0.03446 | 0.0 | 4.30 Comm | 0.022683 | 0.022683 | 0.022683 | 0.0 | 2.83 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.08 Other | | 0.06323 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691451 -515.13175 -515.13175 522.17454 -84.451197 -80.804917 1731.7797 -515.13175 0 1691500 -515.1408 -515.1408 7.9085361 15.226327 10.549099 -2.049817 -515.1408 0 1691600 -515.14105 -515.14105 0.53735775 -1.4695271 6.5139378 -3.4323375 -515.14105 0 1691700 -515.14106 -515.14106 -0.08670826 1.6170385 -0.55511199 -1.3220513 -515.14106 0 1691800 -515.14106 -515.14106 0.14268143 0.29132109 -0.29032867 0.42705187 -515.14106 0 1691900 -515.14106 -515.14106 0.0061031904 0.066300153 -0.0068732258 -0.041117356 -515.14106 0 1691988 -515.14106 -515.14106 0.0004675337 0.00058091555 0.00028424687 0.00053743867 -515.14106 0 Loop time of 0.707135 on 1 procs for 537 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.131752946 -515.141064804 -515.141064804 Force two-norm initial, final = 1.4445 7.05777e-07 Force max component initial, final = 1.37023 4.59868e-07 Final line search alpha, max atom move = 1 4.59868e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57437 | 0.57437 | 0.57437 | 0.0 | 81.22 Neigh | 0.055859 | 0.055859 | 0.055859 | 0.0 | 7.90 Comm | 0.021111 | 0.021111 | 0.021111 | 0.0 | 2.99 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.08 Other | | 0.05516 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 99 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691988 -515.04464 -515.04464 482.34388 -46.893112 -82.810725 1576.7355 -515.04464 0 1692000 -515.05094 -515.05094 -37.749698 -3.0505922 13.831823 -124.03033 -515.05094 0 1692100 -515.05202 -515.05202 5.673309 4.5352947 5.5906435 6.8939889 -515.05202 0 1692200 -515.05203 -515.05203 -1.0255279 -1.0844091 -4.4695718 2.4773973 -515.05203 0 1692300 -515.05203 -515.05203 0.30933622 0.1501699 0.32764673 0.45019202 -515.05203 0 1692400 -515.05203 -515.05203 -0.0037520927 8.7378143e-05 0.00053518316 -0.011878839 -515.05203 0 1692402 -515.05203 -515.05203 -0.0011276345 -0.0011490421 -0.0014029714 -0.00083089017 -515.05203 0 Loop time of 0.546373 on 1 procs for 414 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.044640199 -515.052031201 -515.052031201 Force two-norm initial, final = 1.31613 2.01154e-06 Force max component initial, final = 1.24807 1.11091e-06 Final line search alpha, max atom move = 1 1.11091e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44008 | 0.44008 | 0.44008 | 0.0 | 80.55 Neigh | 0.046837 | 0.046837 | 0.046837 | 0.0 | 8.57 Comm | 0.016578 | 0.016578 | 0.016578 | 0.0 | 3.03 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.08 Other | | 0.04232 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692402 -514.96939 -514.96939 259.50951 -362.94259 -146.23073 1287.7018 -514.96939 0 1692500 -514.97465 -514.97465 -14.251386 -21.108042 -20.115095 -1.5310218 -514.97465 0 1692600 -514.97466 -514.97466 2.2753807 4.8449281 -0.40467462 2.3858885 -514.97466 0 1692700 -514.97466 -514.97466 1.2644978 0.26934839 3.152826 0.371319 -514.97466 0 1692800 -514.97466 -514.97466 -0.011569131 -0.016524358 -0.023537417 0.0053543822 -514.97466 0 1692900 -514.97466 -514.97466 0.0082322 0.016868645 0.0081106576 -0.00028270221 -514.97466 0 1693000 -514.97466 -514.97466 -3.8295661e-05 -0.00010851595 -2.8524707e-05 2.2153669e-05 -514.97466 0 1693100 -514.97466 -514.97466 4.6770143e-06 2.7699638e-06 1.570944e-05 -4.4483611e-06 -514.97466 0 1693200 -514.97466 -514.97466 -1.2836493e-07 -7.2748607e-08 -1.1030157e-07 -2.0204461e-07 -514.97466 0 1693286 -514.97466 -514.97466 -1.2480418e-08 -3.4762784e-09 -2.1478028e-08 -1.2486948e-08 -514.97466 0 Loop time of 1.05938 on 1 procs for 884 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.969388313 -514.974657616 -514.974657616 Force two-norm initial, final = 1.12182 2.09296e-11 Force max component initial, final = 1.01963 1.70103e-11 Final line search alpha, max atom move = 1 1.70103e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90588 | 0.90588 | 0.90588 | 0.0 | 85.51 Neigh | 0.036736 | 0.036736 | 0.036736 | 0.0 | 3.47 Comm | 0.029814 | 0.029814 | 0.029814 | 0.0 | 2.81 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.09 Other | | 0.08589 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693286 -514.90354 -514.90354 208.37064 -334.33704 -140.38206 1099.831 -514.90354 0 1693300 -514.90691 -514.90691 43.610253 219.62284 -53.224676 -35.567402 -514.90691 0 1693400 -514.9074 -514.9074 -6.0326064 11.39065 -22.389365 -7.0991046 -514.9074 0 1693500 -514.90741 -514.90741 2.5727422 -0.32604137 3.7950068 4.2492613 -514.90741 0 1693600 -514.90742 -514.90742 -0.067226096 -0.45829525 -1.7362781 1.9928951 -514.90742 0 1693700 -514.90742 -514.90742 -0.012047322 0.006995416 0.050385784 -0.093523166 -514.90742 0 1693800 -514.90742 -514.90742 -0.0013550748 7.3680547e-05 -0.00043866108 -0.0037002439 -514.90742 0 1693900 -514.90742 -514.90742 -0.00036568929 -0.00034775843 -0.00041892169 -0.00033038776 -514.90742 0 1694000 -514.90742 -514.90742 -4.7982667e-09 -2.6147416e-08 7.0886196e-10 1.1043754e-08 -514.90742 0 Loop time of 0.872381 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.903543802 -514.907415512 -514.907415512 Force two-norm initial, final = 0.96522 2.01526e-10 Force max component initial, final = 0.871051 5.11898e-11 Final line search alpha, max atom move = 1 5.11898e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7311 | 0.7311 | 0.7311 | 0.0 | 83.81 Neigh | 0.044185 | 0.044185 | 0.044185 | 0.0 | 5.06 Comm | 0.025265 | 0.025265 | 0.025265 | 0.0 | 2.90 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.09 Other | | 0.07088 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694000 -514.84902 -514.84902 188.55236 -258.28033 -106.76957 930.70699 -514.84902 0 1694100 -514.85171 -514.85171 0.24260664 1.1297246 2.0162008 -2.4181055 -514.85171 0 1694200 -514.85171 -514.85171 -0.5355995 -1.0270451 0.59280252 -1.1725559 -514.85171 0 1694300 -514.85172 -514.85172 -1.0733937 -0.64002934 -2.0096789 -0.5704729 -514.85172 0 1694400 -514.85172 -514.85172 -0.3356428 -0.2685936 -0.50830488 -0.23002991 -514.85172 0 1694468 -514.85172 -514.85172 -0.022261165 -0.037258092 -0.015678649 -0.013846752 -514.85172 0 Loop time of 0.564392 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.849020225 -514.851715399 -514.851715399 Force two-norm initial, final = 0.809259 3.66215e-05 Force max component initial, final = 0.737239 2.95206e-05 Final line search alpha, max atom move = 1 2.95206e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47406 | 0.47406 | 0.47406 | 0.0 | 84.00 Neigh | 0.028056 | 0.028056 | 0.028056 | 0.0 | 4.97 Comm | 0.016379 | 0.016379 | 0.016379 | 0.0 | 2.90 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.08 Other | | 0.04533 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694468 -514.80667 -514.80667 150.95021 -188.16846 -88.02938 729.04848 -514.80667 0 1694500 -514.80823 -514.80823 11.560034 22.488172 15.203092 -3.011161 -514.80823 0 1694600 -514.80831 -514.80831 1.2824139 1.5115297 1.291713 1.043999 -514.80831 0 1694700 -514.80832 -514.80832 0.20444526 0.18755304 0.38264718 0.04313555 -514.80832 0 1694800 -514.80832 -514.80832 0.044148439 0.38107977 0.090137783 -0.33877224 -514.80832 0 1694900 -514.80832 -514.80832 -0.023260919 -0.07653998 -0.066017003 0.072774227 -514.80832 0 1695000 -514.80832 -514.80832 -0.0031902867 -0.0038568668 -0.0024473798 -0.0032666136 -514.80832 0 1695100 -514.80832 -514.80832 -2.0395537e-06 5.0986351e-05 -4.4507804e-05 -1.2597208e-05 -514.80832 0 1695200 -514.80832 -514.80832 1.0904569e-06 1.9179773e-07 1.797611e-06 1.281962e-06 -514.80832 0 1695280 -514.80832 -514.80832 -8.5865877e-10 6.0861661e-09 2.2116229e-08 -3.0778372e-08 -514.80832 0 Loop time of 0.968573 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.806672078 -514.808315237 -514.808315237 Force two-norm initial, final = 0.631284 3.0623e-11 Force max component initial, final = 0.577591 2.43825e-11 Final line search alpha, max atom move = 1 2.43825e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82418 | 0.82418 | 0.82418 | 0.0 | 85.09 Neigh | 0.035882 | 0.035882 | 0.035882 | 0.0 | 3.70 Comm | 0.027792 | 0.027792 | 0.027792 | 0.0 | 2.87 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.08 Other | | 0.07979 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695280 -514.77676 -514.77676 108.63071 -118.51326 -72.633089 517.03846 -514.77676 0 1695300 -514.77752 -514.77752 -18.499791 -42.19359 -11.968506 -1.3372767 -514.77752 0 1695400 -514.77759 -514.77759 -1.7965868 -3.6668084 0.8175184 -2.5404705 -514.77759 0 1695500 -514.77759 -514.77759 -1.5700352 0.28081268 -2.8031112 -2.1878072 -514.77759 0 1695600 -514.77759 -514.77759 -0.18170175 -0.61060009 -0.0089955645 0.074490387 -514.77759 0 1695700 -514.77759 -514.77759 -0.059124883 -0.29623732 -0.44156208 0.56042475 -514.77759 0 1695800 -514.77759 -514.77759 -0.059162483 -0.0020630101 -0.43041194 0.2549875 -514.77759 0 1695900 -514.77759 -514.77759 0.020233226 0.032985229 -0.033181742 0.060896191 -514.77759 0 1696000 -514.77759 -514.77759 0.0032426137 0.0038847511 0.001689607 0.004153483 -514.77759 0 1696054 -514.77759 -514.77759 1.3580695e-05 -2.8344642e-05 -2.4282203e-05 9.3368931e-05 -514.77759 0 Loop time of 0.881159 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.77675848 -514.777587588 -514.777587588 Force two-norm initial, final = 0.446015 2.94119e-07 Force max component initial, final = 0.409678 7.39778e-08 Final line search alpha, max atom move = 1 7.39778e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76114 | 0.76114 | 0.76114 | 0.0 | 86.38 Neigh | 0.020968 | 0.020968 | 0.020968 | 0.0 | 2.38 Comm | 0.024976 | 0.024976 | 0.024976 | 0.0 | 2.83 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.09 Other | | 0.07315 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696054 -514.75942 -514.75942 63.611351 -49.960742 -59.495771 300.29057 -514.75942 0 1696100 -514.7597 -514.7597 -12.068245 14.585106 -31.540725 -19.249115 -514.7597 0 1696200 -514.7597 -514.7597 -0.18534661 -0.38064436 1.5187913 -1.6941868 -514.7597 0 1696300 -514.7597 -514.7597 -2.0084763 -3.3416243 -0.46865321 -2.2151515 -514.7597 0 1696400 -514.7597 -514.7597 0.18872564 2.3457769 -1.3416351 -0.43796487 -514.7597 0 1696500 -514.7597 -514.7597 -0.26349165 0.22543676 -0.58320524 -0.43270646 -514.7597 0 1696593 -514.7597 -514.7597 0.027521141 -0.018610351 0.057742347 0.043431428 -514.7597 0 Loop time of 0.607159 on 1 procs for 539 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.759416537 -514.759703635 -514.759703635 Force two-norm initial, final = 0.258728 6.18122e-05 Force max component initial, final = 0.237959 4.57599e-05 Final line search alpha, max atom move = 1 4.57599e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52303 | 0.52303 | 0.52303 | 0.0 | 86.14 Neigh | 0.016194 | 0.016194 | 0.016194 | 0.0 | 2.67 Comm | 0.017262 | 0.017262 | 0.017262 | 0.0 | 2.84 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.09 Other | | 0.05004 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696593 -514.75469 -514.75469 17.746522 17.568241 -47.589761 83.261085 -514.75469 0 1696600 -514.75472 -514.75472 35.586278 35.423342 3.2895649 68.045928 -514.75472 0 1696700 -514.75473 -514.75473 0.35343039 -0.1824351 0.44191174 0.80081453 -514.75473 0 1696800 -514.75473 -514.75473 0.32448494 0.22558733 0.53857818 0.20928932 -514.75473 0 1696900 -514.75473 -514.75473 -0.0027369693 0.00026147325 -0.0015818309 -0.0068905501 -514.75473 0 1697000 -514.75473 -514.75473 -8.3159353e-05 -8.9521615e-05 -9.3309339e-05 -6.6647105e-05 -514.75473 0 1697100 -514.75473 -514.75473 6.3142359e-09 1.3194882e-08 -1.2927679e-08 1.8675505e-08 -514.75473 0 1697132 -514.75473 -514.75473 4.1733775e-09 6.5999583e-09 2.9609473e-09 2.9592268e-09 -514.75473 0 Loop time of 0.614051 on 1 procs for 539 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.754694533 -514.754726325 -514.754726325 Force two-norm initial, final = 0.0818023 8.84051e-12 Force max component initial, final = 0.0659821 5.2303e-12 Final line search alpha, max atom move = 1 5.2303e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53977 | 0.53977 | 0.53977 | 0.0 | 87.90 Neigh | 0.0037982 | 0.0037982 | 0.0037982 | 0.0 | 0.62 Comm | 0.017095 | 0.017095 | 0.017095 | 0.0 | 2.78 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.09 Other | | 0.05273 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697132 -514.7626 -514.7626 -27.405628 84.562869 -36.245755 -130.534 -514.7626 0 1697200 -514.76266 -514.76266 -0.84519985 6.1746101 -11.078834 2.3686239 -514.76266 0 1697300 -514.76266 -514.76266 -0.042253081 0.060884557 -0.0012526412 -0.18639116 -514.76266 0 1697400 -514.76266 -514.76266 0.02482374 0.030259984 -0.21529661 0.25950784 -514.76266 0 1697500 -514.76266 -514.76266 -0.00011945659 0.00014367445 2.0645877e-05 -0.0005226901 -514.76266 0 1697600 -514.76266 -514.76266 6.6952763e-07 -3.3036776e-07 -2.5001298e-07 2.5889636e-06 -514.76266 0 1697700 -514.76266 -514.76266 7.2007851e-09 7.2991028e-09 1.046247e-09 1.3257005e-08 -514.76266 0 1697730 -514.76266 -514.76266 1.549386e-08 1.4397967e-08 2.6270014e-08 5.813598e-09 -514.76266 0 Loop time of 0.703724 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.762595538 -514.762660576 -514.762660576 Force two-norm initial, final = 0.132073 2.78892e-11 Force max component initial, final = 0.103446 2.08186e-11 Final line search alpha, max atom move = 1 2.08186e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61265 | 0.61265 | 0.61265 | 0.0 | 87.06 Neigh | 0.010194 | 0.010194 | 0.010194 | 0.0 | 1.45 Comm | 0.019793 | 0.019793 | 0.019793 | 0.0 | 2.81 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.09 Other | | 0.06033 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697730 -514.78309 -514.78309 -70.19058 151.56045 -24.491775 -337.64041 -514.78309 0 1697800 -514.78346 -514.78346 -0.077670219 0.15539956 5.7542778 -6.142688 -514.78346 0 1697900 -514.78347 -514.78347 -0.96845807 -0.1580176 -1.1403752 -1.6069815 -514.78347 0 1698000 -514.78347 -514.78347 0.033001607 -0.20953283 0.14318874 0.16534891 -514.78347 0 1698100 -514.78347 -514.78347 -0.001076116 -0.00056206289 -0.0012999073 -0.0013663777 -514.78347 0 1698197 -514.78347 -514.78347 8.5456328e-05 -1.098373e-05 0.00018663765 8.0715063e-05 -514.78347 0 Loop time of 0.553215 on 1 procs for 467 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.783086907 -514.783465961 -514.783465961 Force two-norm initial, final = 0.30767 1.63893e-07 Force max component initial, final = 0.267568 1.47899e-07 Final line search alpha, max atom move = 1 1.47899e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47375 | 0.47375 | 0.47375 | 0.0 | 85.64 Neigh | 0.017209 | 0.017209 | 0.017209 | 0.0 | 3.11 Comm | 0.015659 | 0.015659 | 0.015659 | 0.0 | 2.83 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.09 Other | | 0.04601 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698197 -514.81608 -514.81608 -109.0482 219.13096 -11.564176 -534.71138 -514.81608 0 1698200 -514.81632 -514.81632 -90.712173 -778.91172 237.09759 269.67761 -514.81632 0 1698300 -514.81703 -514.81703 -2.7415143 -5.7868985 -2.2486695 -0.18897483 -514.81703 0 1698400 -514.81703 -514.81703 -2.268526 -2.7148732 -1.9490244 -2.1416804 -514.81703 0 1698500 -514.81703 -514.81703 -0.51874231 -0.27265473 -1.715076 0.43150377 -514.81703 0 1698600 -514.81703 -514.81703 -0.16767485 -0.22279101 -0.32428914 0.044055612 -514.81703 0 1698700 -514.81703 -514.81703 0.010243862 0.0096304632 0.034499972 -0.01339885 -514.81703 0 1698800 -514.81703 -514.81703 -0.00064784852 -0.001540741 -0.00027685333 -0.0001259512 -514.81703 0 1698900 -514.81703 -514.81703 -5.6992025e-05 -1.577366e-05 -2.3560029e-05 -0.00013164239 -514.81703 0 1699000 -514.81703 -514.81703 -3.4887407e-08 -3.8251149e-08 -3.168691e-08 -3.4724161e-08 -514.81703 0 1699100 -514.81703 -514.81703 1.3455613e-09 -4.3143801e-09 -1.036039e-09 9.387103e-09 -514.81703 0 1699200 -514.81703 -514.81703 -1.4290006e-09 -1.2553225e-09 -1.8204925e-09 -1.2111869e-09 -514.81703 0 1699203 -514.81703 -514.81703 -4.1095449e-09 3.8664118e-09 5.8283818e-10 -1.6777885e-08 -514.81703 0 Loop time of 1.16797 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.81607703 -514.817033662 -514.817033662 Force two-norm initial, final = 0.480012 1.37386e-11 Force max component initial, final = 0.423714 1.32958e-11 Final line search alpha, max atom move = 1 1.32958e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 86.55 Neigh | 0.024348 | 0.024348 | 0.024348 | 0.0 | 2.08 Comm | 0.032988 | 0.032988 | 0.032988 | 0.0 | 2.82 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.09 Other | | 0.09846 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699203 -514.86136 -514.86136 -142.22746 287.69678 3.4513676 -717.83055 -514.86136 0 1699300 -514.86311 -514.86311 -18.224312 6.6604021 0.66271205 -61.99605 -514.86311 0 1699400 -514.86312 -514.86312 1.8658106 3.3880213 -0.8145563 3.0239667 -514.86312 0 1699500 -514.86312 -514.86312 0.25427551 -1.4800235 1.6424461 0.60040393 -514.86312 0 1699600 -514.86312 -514.86312 0.071180379 0.022454332 -0.032831053 0.22391786 -514.86312 0 1699700 -514.86312 -514.86312 7.4112053e-05 0.001105023 -0.0018504045 0.00096771769 -514.86312 0 1699800 -514.86312 -514.86312 1.4828985e-07 -1.8354334e-06 1.4212454e-06 8.5905758e-07 -514.86312 0 1699880 -514.86312 -514.86312 -7.108197e-08 -5.0487449e-08 -5.8465248e-08 -1.0429321e-07 -514.86312 0 Loop time of 0.79135 on 1 procs for 677 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.861357422 -514.863124281 -514.863124281 Force two-norm initial, final = 0.642771 1.03583e-10 Force max component initial, final = 0.568764 8.26418e-11 Final line search alpha, max atom move = 1 8.26418e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65514 | 0.65514 | 0.65514 | 0.0 | 82.79 Neigh | 0.04863 | 0.04863 | 0.04863 | 0.0 | 6.15 Comm | 0.023577 | 0.023577 | 0.023577 | 0.0 | 2.98 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.09 Other | | 0.0632 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699880 -514.91824 -514.91824 -164.63504 356.0079 21.726913 -871.63992 -514.91824 0 1699900 -514.92073 -514.92073 49.787992 68.38501 14.961521 66.017444 -514.92073 0 1700000 -514.92097 -514.92097 -4.8223979 -5.4905367 -0.96512465 -8.0115323 -514.92097 0 1700100 -514.92097 -514.92097 -0.54300923 -0.71396375 1.111358 -2.0264219 -514.92097 0 1700200 -514.92097 -514.92097 0.29691875 0.049936451 0.1366998 0.70412001 -514.92097 0 1700300 -514.92097 -514.92097 -0.28826108 -0.26977812 -0.2985179 -0.29648724 -514.92097 0 1700400 -514.92097 -514.92097 -0.012550195 -0.011978506 0.10847189 -0.13414397 -514.92097 0 1700499 -514.92097 -514.92097 -0.004257656 -0.043635702 -0.072771476 0.10363421 -514.92097 0 Loop time of 0.762194 on 1 procs for 619 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.918243617 -514.920969275 -514.920969275 Force two-norm initial, final = 0.784112 0.000127954 Force max component initial, final = 0.690541 8.21104e-05 Final line search alpha, max atom move = 1 8.21104e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64822 | 0.64822 | 0.64822 | 0.0 | 85.05 Neigh | 0.025927 | 0.025927 | 0.025927 | 0.0 | 3.40 Comm | 0.022099 | 0.022099 | 0.022099 | 0.0 | 2.90 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.08 Other | | 0.06518 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 41 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700499 -514.98789 -514.98789 -316.03271 225.47374 28.491282 -1202.0632 -514.98789 0 1700500 -514.98812 -514.98812 265.33844 352.27543 292.06061 151.67927 -514.98812 0 1700600 -514.9925 -514.9925 -0.36994089 -17.844766 -4.492047 21.22699 -514.9925 0 1700700 -514.99256 -514.99256 1.4507504 1.3912341 1.94409 1.016927 -514.99256 0 1700800 -514.99256 -514.99256 0.054722713 -0.51867415 -0.14445664 0.82729893 -514.99256 0 1700900 -514.99257 -514.99257 -1.8882262 -1.0473549 -3.3278281 -1.2894956 -514.99257 0 1701000 -514.99257 -514.99257 -0.11534662 -0.30676487 0.095958766 -0.13523375 -514.99257 0 1701100 -514.99257 -514.99257 -0.013360519 0.0010900485 -0.026697383 -0.014474223 -514.99257 0 1701200 -514.99257 -514.99257 0.00033223865 0.013971188 -0.019863767 0.0068892944 -514.99257 0 1701300 -514.99257 -514.99257 0.00014948711 -3.5182991e-05 0.00043857902 4.5065311e-05 -514.99257 0 1701400 -514.99257 -514.99257 1.7172952e-05 2.162808e-06 -1.6055187e-05 6.5411235e-05 -514.99257 0 1701500 -514.99257 -514.99257 6.6706835e-07 3.6113597e-07 -5.0623643e-07 2.1463055e-06 -514.99257 0 1701600 -514.99257 -514.99257 5.729343e-08 1.4948441e-06 2.0303672e-07 -1.5260005e-06 -514.99257 0 1701676 -514.99257 -514.99257 6.1367839e-09 4.2997207e-10 3.4128929e-09 1.4567487e-08 -514.99257 0 Loop time of 1.37432 on 1 procs for 1177 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.98789209 -514.992565324 -514.992565324 Force two-norm initial, final = 1.01325 1.37972e-11 Force max component initial, final = 0.952164 1.15401e-11 Final line search alpha, max atom move = 1 1.15401e-11 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1748 | 1.1748 | 1.1748 | 0.0 | 85.48 Neigh | 0.042432 | 0.042432 | 0.042432 | 0.0 | 3.09 Comm | 0.039329 | 0.039329 | 0.039329 | 0.0 | 2.86 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.02 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.09 Other | | 0.1162 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701676 -515.07461 -515.07461 -455.227 103.8263 42.805262 -1512.3126 -515.07461 0 1701700 -515.08076 -515.08076 76.526748 37.560125 -92.267583 284.2877 -515.08076 0 1701800 -515.08167 -515.08167 -6.1940359 -3.2306226 -7.238988 -8.112497 -515.08167 0 1701900 -515.0817 -515.0817 4.8697606 5.560744 1.8811073 7.1674304 -515.0817 0 1702000 -515.0817 -515.0817 -0.62637706 0.87128017 -0.054743505 -2.6956679 -515.0817 0 1702100 -515.0817 -515.0817 -1.0162093 -1.6692196 -0.68942181 -0.68998653 -515.0817 0 1702200 -515.0817 -515.0817 -0.025332998 0.034730598 -0.08655032 -0.024179273 -515.0817 0 1702300 -515.0817 -515.0817 -0.15577285 -0.054284047 -0.18920448 -0.22383001 -515.0817 0 1702400 -515.0817 -515.0817 -0.0005429401 0.0028176414 -0.0057982273 0.0013517656 -515.0817 0 1702500 -515.0817 -515.0817 9.0931739e-06 9.1047402e-06 9.9949054e-06 8.179876e-06 -515.0817 0 1702600 -515.0817 -515.0817 -5.5466416e-09 -1.0787056e-07 -7.3682907e-08 1.6491354e-07 -515.0817 0 1702700 -515.0817 -515.0817 -5.5002854e-09 -1.4874536e-08 7.3817306e-09 -9.0080503e-09 -515.0817 0 1702701 -515.0817 -515.0817 7.3729473e-09 2.9264139e-09 1.2077195e-08 7.1152329e-09 -515.0817 0 Loop time of 1.18523 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.074614455 -515.081703063 -515.081703063 Force two-norm initial, final = 1.24999 1.14725e-11 Force max component initial, final = 1.19756 9.55922e-12 Final line search alpha, max atom move = 1 9.55922e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0057 | 1.0057 | 1.0057 | 0.0 | 84.85 Neigh | 0.047282 | 0.047282 | 0.047282 | 0.0 | 3.99 Comm | 0.034092 | 0.034092 | 0.034092 | 0.0 | 2.88 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.09 Other | | 0.09694 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702701 -515.18279 -515.18279 -569.75148 -89.384702 68.271571 -1688.1413 -515.18279 0 1702800 -515.19181 -515.19181 -21.98915 -23.21551 -20.054063 -22.697877 -515.19181 0 1702900 -515.19187 -515.19187 5.8469896 5.1568906 10.524285 1.8597932 -515.19187 0 1703000 -515.19187 -515.19187 -2.8467891 0.98523474 -7.6373712 -1.888231 -515.19187 0 1703100 -515.19187 -515.19187 0.35206777 -0.26568844 0.33022241 0.99166933 -515.19187 0 1703200 -515.19187 -515.19187 -0.00067219177 0.0008091685 -0.0015657295 -0.0012600143 -515.19187 0 1703272 -515.19187 -515.19187 0.0012288479 0.0006124226 0.0037575554 -0.00068343441 -515.19187 0 Loop time of 0.690215 on 1 procs for 571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.182794234 -515.1918696 -515.1918696 Force two-norm initial, final = 1.39628 3.06839e-06 Force max component initial, final = 1.33621 2.97251e-06 Final line search alpha, max atom move = 1 2.97251e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58311 | 0.58311 | 0.58311 | 0.0 | 84.48 Neigh | 0.029958 | 0.029958 | 0.029958 | 0.0 | 4.34 Comm | 0.019998 | 0.019998 | 0.019998 | 0.0 | 2.90 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.08 Other | | 0.05647 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703272 -515.31096 -515.31096 -503.41165 71.513158 129.26427 -1711.0124 -515.31096 0 1703300 -515.31983 -515.31983 -159.22782 -0.88341139 -270.70942 -206.09063 -515.31983 0 1703400 -515.32072 -515.32072 3.1389563 7.7637088 -0.64152691 2.294687 -515.32072 0 1703500 -515.32073 -515.32073 -0.67301927 -1.6874109 2.1842638 -2.5159107 -515.32073 0 1703600 -515.32073 -515.32073 -0.0047397827 -0.0083346136 0.012072217 -0.017956951 -515.32073 0 1703700 -515.32073 -515.32073 -6.0882539e-06 -3.0328727e-06 2.8565844e-05 -4.3797733e-05 -515.32073 0 1703800 -515.32073 -515.32073 1.6504596e-07 3.8899123e-08 2.5797979e-09 4.5365895e-07 -515.32073 0 1703897 -515.32073 -515.32073 -8.6736105e-09 -5.8304799e-09 -8.0617786e-09 -1.2128573e-08 -515.32073 0 Loop time of 0.799823 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.310955098 -515.320731462 -515.320731462 Force two-norm initial, final = 1.42186 1.38804e-11 Force max component initial, final = 1.35362 9.59647e-12 Final line search alpha, max atom move = 1 9.59647e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65728 | 0.65728 | 0.65728 | 0.0 | 82.18 Neigh | 0.053145 | 0.053145 | 0.053145 | 0.0 | 6.64 Comm | 0.024029 | 0.024029 | 0.024029 | 0.0 | 3.00 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.09 Other | | 0.06453 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703897 -515.45175 -515.45175 -436.4411 195.82457 162.49697 -1667.6449 -515.45175 0 1703900 -515.45397 -515.45397 17.716197 -1308.1907 -955.2118 2316.5511 -515.45397 0 1704000 -515.46159 -515.46159 20.723096 42.986911 10.829204 8.3531746 -515.46159 0 1704100 -515.46162 -515.46162 -0.47040943 1.1238564 -2.4193966 -0.11568817 -515.46162 0 1704200 -515.46162 -515.46162 -1.825915 -0.73180415 -1.893106 -2.8528349 -515.46162 0 1704300 -515.46162 -515.46162 -0.085880845 -0.15365025 0.045211435 -0.14920373 -515.46162 0 1704400 -515.46162 -515.46162 -0.0020935469 -0.15657863 -0.040157955 0.19045595 -515.46162 0 1704495 -515.46162 -515.46162 0.1121822 0.091513854 -0.0086011585 0.2536339 -515.46162 0 Loop time of 0.764373 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.451747685 -515.461622108 -515.461622108 Force two-norm initial, final = 1.40111 0.000223359 Force max component initial, final = 1.3187 0.0002006 Final line search alpha, max atom move = 1 0.0002006 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61169 | 0.61169 | 0.61169 | 0.0 | 80.03 Neigh | 0.068812 | 0.068812 | 0.068812 | 0.0 | 9.00 Comm | 0.023418 | 0.023418 | 0.023418 | 0.0 | 3.06 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.08 Other | | 0.05972 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25088 ave 25088 max 25088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25088 Ave neighs/atom = 216.276 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704495 -515.59785 -515.59785 -369.01311 272.069 174.65635 -1553.7647 -515.59785 0 1704500 -515.60428 -515.60428 -213.52809 -104.10855 84.478477 -620.95421 -515.60428 0 1704600 -515.60691 -515.60691 -61.778385 -72.333296 -43.480897 -69.520962 -515.60691 0 1704700 -515.607 -515.607 1.6766059 9.1092846 -0.20185266 -3.8776143 -515.607 0 1704800 -515.607 -515.607 0.16651441 0.59044929 0.11344254 -0.20434862 -515.607 0 1704900 -515.607 -515.607 -0.013745996 0.098028436 -0.35686186 0.21759544 -515.607 0 1705000 -515.607 -515.607 -0.00091832868 -0.00094053252 -0.00091390992 -0.00090054358 -515.607 0 1705100 -515.607 -515.607 -1.9596887e-07 -4.880215e-06 5.8951503e-06 -1.602842e-06 -515.607 0 1705200 -515.607 -515.607 -2.6325115e-09 -5.2036913e-09 -1.9602141e-10 -2.4978218e-09 -515.607 0 1705300 -515.607 -515.607 -3.9768641e-11 4.1563265e-09 1.8881264e-09 -6.1637588e-09 -515.607 0 1705400 -515.607 -515.607 5.5362802e-09 1.0056723e-08 4.0511237e-09 2.5009941e-09 -515.607 0 1705411 -515.607 -515.607 -3.4028657e-09 -2.5490554e-09 -6.0873683e-09 -1.5721734e-09 -515.607 0 Loop time of 1.09052 on 1 procs for 916 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.5978479 -515.607003723 -515.607003723 Force two-norm initial, final = 1.32258 5.5033e-12 Force max component initial, final = 1.22815 4.80989e-12 Final line search alpha, max atom move = 1 4.80989e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88915 | 0.88915 | 0.88915 | 0.0 | 81.53 Neigh | 0.083256 | 0.083256 | 0.083256 | 0.0 | 7.63 Comm | 0.033408 | 0.033408 | 0.033408 | 0.0 | 3.06 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.08 Other | | 0.08364 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25111 ave 25111 max 25111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25111 Ave neighs/atom = 216.474 Neighbor list builds = 158 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705411 -515.74045 -515.74045 -292.6583 296.97337 195.87497 -1370.8232 -515.74045 0 1705500 -515.74787 -515.74787 8.8822107 10.449072 15.854858 0.34270289 -515.74787 0 1705600 -515.74795 -515.74795 -1.3642166 -2.1153827 -0.44729486 -1.5299723 -515.74795 0 1705700 -515.74795 -515.74795 -2.421834 -5.3441075 -0.83720716 -1.0841874 -515.74795 0 1705800 -515.74795 -515.74795 -0.089758435 -0.2925642 0.13018832 -0.10689942 -515.74795 0 1705900 -515.74795 -515.74795 -0.0023966727 0.0095386373 -0.015743024 -0.00098563083 -515.74795 0 1706000 -515.74795 -515.74795 0.0029716945 -0.045152494 -0.0068922376 0.060959815 -515.74795 0 1706100 -515.74795 -515.74795 0.002480191 0.00013476915 0.0080457674 -0.00073996366 -515.74795 0 1706200 -515.74795 -515.74795 7.6301959e-08 2.0367816e-07 -5.9462773e-08 8.469049e-08 -515.74795 0 1706300 -515.74795 -515.74795 -3.7909006e-08 -6.1141445e-08 -1.1694109e-08 -4.0891466e-08 -515.74795 0 1706317 -515.74795 -515.74795 8.2511615e-09 4.4647405e-09 1.9441349e-08 8.4739477e-10 -515.74795 0 Loop time of 1.11948 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.740449857 -515.747951925 -515.747951925 Force two-norm initial, final = 1.18373 1.59734e-11 Force max component initial, final = 1.08318 1.53574e-11 Final line search alpha, max atom move = 1 1.53574e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92991 | 0.92991 | 0.92991 | 0.0 | 83.07 Neigh | 0.064436 | 0.064436 | 0.064436 | 0.0 | 5.76 Comm | 0.033274 | 0.033274 | 0.033274 | 0.0 | 2.97 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.08 Other | | 0.09073 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706317 -515.8688 -515.8688 -247.23405 170.68652 287.91328 -1200.3019 -515.8688 0 1706400 -515.87428 -515.87428 -37.428201 -129.27616 -36.484126 53.475679 -515.87428 0 1706500 -515.87432 -515.87432 -3.0146449 17.604387 -7.3574811 -19.290841 -515.87432 0 1706600 -515.87432 -515.87432 -0.090209103 0.27041813 -0.13409053 -0.40695491 -515.87432 0 1706700 -515.87432 -515.87432 0.0021802619 -0.0037650824 -0.0095671804 0.019873048 -515.87432 0 1706800 -515.87432 -515.87432 -0.00013690419 -0.00027729257 2.6608661e-05 -0.00016002865 -515.87432 0 1706900 -515.87432 -515.87432 8.4836098e-07 1.4216363e-06 2.9895579e-07 8.2449088e-07 -515.87432 0 1707000 -515.87432 -515.87432 -4.2212257e-08 -8.0188248e-08 -7.8934731e-08 3.2486208e-08 -515.87432 0 1707021 -515.87432 -515.87432 6.6143321e-08 1.1618432e-07 3.4826954e-08 4.741869e-08 -515.87432 0 Loop time of 0.850793 on 1 procs for 704 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.868800549 -515.874319369 -515.874319369 Force two-norm initial, final = 1.03833 1.03071e-10 Force max component initial, final = 0.948194 9.17504e-11 Final line search alpha, max atom move = 1 9.17504e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70861 | 0.70861 | 0.70861 | 0.0 | 83.29 Neigh | 0.049442 | 0.049442 | 0.049442 | 0.0 | 5.81 Comm | 0.024876 | 0.024876 | 0.024876 | 0.0 | 2.92 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.08 Other | | 0.06704 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25134 ave 25134 max 25134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25134 Ave neighs/atom = 216.672 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707021 -515.97112 -515.97112 -269.52148 -176.00581 350.97877 -983.5374 -515.97112 0 1707100 -515.97446 -515.97446 28.256307 63.738973 83.01543 -61.985481 -515.97446 0 1707200 -515.97453 -515.97453 2.6815246 -0.22273738 0.085303879 8.1820074 -515.97453 0 1707300 -515.97454 -515.97454 0.71970313 -0.18298682 2.1867774 0.1553188 -515.97454 0 1707400 -515.97454 -515.97454 0.34721517 -0.20729507 1.0319015 0.21703909 -515.97454 0 1707406 -515.97454 -515.97454 0.0033689334 -0.032626758 0.04581776 -0.0030842011 -515.97454 0 Loop time of 0.528925 on 1 procs for 385 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.971119373 -515.974536023 -515.974536023 Force two-norm initial, final = 0.875622 0.000106131 Force max component initial, final = 0.776811 3.6175e-05 Final line search alpha, max atom move = 1 3.6175e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40867 | 0.40867 | 0.40867 | 0.0 | 77.26 Neigh | 0.062984 | 0.062984 | 0.062984 | 0.0 | 11.91 Comm | 0.01687 | 0.01687 | 0.01687 | 0.0 | 3.19 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.08 Other | | 0.03992 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25142 ave 25142 max 25142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25142 Ave neighs/atom = 216.741 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707406 -516.03662 -516.03662 -268.1268 -522.98227 405.54341 -686.94155 -516.03662 0 1707500 -516.03826 -516.03826 1.4082434 -13.375888 3.7614397 13.839178 -516.03826 0 1707600 -516.03826 -516.03826 1.6122493 2.2088731 -0.067566577 2.6954413 -516.03826 0 1707700 -516.03826 -516.03826 0.0043370199 -0.0031092572 3.5038544e-05 0.016085278 -516.03826 0 1707800 -516.03826 -516.03826 -6.3115811e-08 5.9410096e-07 -1.0469583e-06 2.6350987e-07 -516.03826 0 1707900 -516.03826 -516.03826 3.1149511e-07 2.6469306e-07 1.2356937e-07 5.4622289e-07 -516.03826 0 1707951 -516.03826 -516.03826 1.0339353e-08 1.6283013e-08 1.5676553e-08 -9.4150645e-10 -516.03826 0 Loop time of 0.648864 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.036623981 -516.038263127 -516.038263127 Force two-norm initial, final = 0.772951 2.09462e-11 Force max component initial, final = 0.542464 1.28587e-11 Final line search alpha, max atom move = 1 1.28587e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54742 | 0.54742 | 0.54742 | 0.0 | 84.37 Neigh | 0.030407 | 0.030407 | 0.030407 | 0.0 | 4.69 Comm | 0.018593 | 0.018593 | 0.018593 | 0.0 | 2.87 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.08 Other | | 0.05179 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707951 -516.06276 -516.06276 -97.495327 -522.43286 488.5019 -258.55501 -516.06276 0 1708000 -516.06312 -516.06312 -1.95163 -2.8452214 -1.1921065 -1.8175619 -516.06312 0 1708100 -516.06313 -516.06313 0.076661197 0.5501031 -0.19692785 -0.12319167 -516.06313 0 1708200 -516.06313 -516.06313 0.012220362 0.041487851 0.0050598103 -0.009886574 -516.06313 0 1708300 -516.06313 -516.06313 0.071748756 0.11065993 0.043936064 0.060650271 -516.06313 0 1708382 -516.06313 -516.06313 0.00049714944 0.00047016525 0.00042755246 0.00059373062 -516.06313 0 Loop time of 0.510463 on 1 procs for 431 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.06276394 -516.063125316 -516.063125316 Force two-norm initial, final = 0.604787 7.52328e-07 Force max component initial, final = 0.412491 4.68797e-07 Final line search alpha, max atom move = 1 4.68797e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43799 | 0.43799 | 0.43799 | 0.0 | 85.80 Neigh | 0.014704 | 0.014704 | 0.014704 | 0.0 | 2.88 Comm | 0.014585 | 0.014585 | 0.014585 | 0.0 | 2.86 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.08 Other | | 0.04268 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708382 -516.05314 -516.05314 39.970124 -522.04292 537.06418 104.88911 -516.05314 0 1708400 -516.05331 -516.05331 -3.3820989 -2.9952513 2.8507566 -10.001802 -516.05331 0 1708500 -516.05332 -516.05332 0.22465258 1.5599738 -0.18027029 -0.70574578 -516.05332 0 1708600 -516.05332 -516.05332 0.030317527 0.082212558 -0.022796714 0.031536738 -516.05332 0 1708700 -516.05332 -516.05332 0.040412278 0.026287227 0.028177495 0.066772113 -516.05332 0 1708800 -516.05332 -516.05332 -7.3461899e-08 -1.538986e-05 1.2843335e-05 2.3261393e-06 -516.05332 0 1708900 -516.05332 -516.05332 -4.1240943e-09 -1.3694356e-09 7.7269724e-09 -1.872982e-08 -516.05332 0 1709000 -516.05332 -516.05332 -3.667759e-10 -3.5438877e-09 1.404511e-09 1.039049e-09 -516.05332 0 1709100 -516.05332 -516.05332 3.1955115e-09 6.4645296e-09 4.1104423e-09 -9.8843745e-10 -516.05332 0 1709106 -516.05332 -516.05332 -6.4150189e-10 3.499237e-10 -8.3219538e-10 -1.442234e-09 -516.05332 0 Loop time of 0.826221 on 1 procs for 724 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.053143808 -516.053318322 -516.053318322 Force two-norm initial, final = 0.598194 1.90345e-12 Force max component initial, final = 0.42402 1.13865e-12 Final line search alpha, max atom move = 1 1.13865e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72184 | 0.72184 | 0.72184 | 0.0 | 87.37 Neigh | 0.012452 | 0.012452 | 0.012452 | 0.0 | 1.51 Comm | 0.022814 | 0.022814 | 0.022814 | 0.0 | 2.76 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.09 Other | | 0.06825 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709106 -516.05946 -516.05946 -23.76681 -5.4767773 -0.96907115 -64.854581 -516.05946 0 1709200 -516.05948 -516.05948 0.19108446 1.0003617 -1.967527 1.5404186 -516.05948 0 1709300 -516.05948 -516.05948 -0.33697502 -0.3036105 -0.49236429 -0.21495028 -516.05948 0 1709400 -516.05948 -516.05948 0.013216275 0.11311565 -0.076496064 0.0030292371 -516.05948 0 1709500 -516.05948 -516.05948 -0.0047028538 -0.0061062559 -0.0037082587 -0.0042940467 -516.05948 0 1709600 -516.05948 -516.05948 2.2961989e-06 9.3334408e-06 9.2964903e-06 -1.1741334e-05 -516.05948 0 1709700 -516.05948 -516.05948 -5.777931e-08 3.5056201e-09 -1.5357969e-07 -2.3263857e-08 -516.05948 0 1709800 -516.05948 -516.05948 -1.2889929e-09 2.4982716e-09 -1.0545969e-09 -5.3106535e-09 -516.05948 0 1709855 -516.05948 -516.05948 -3.6758428e-09 -9.2968593e-09 -6.2143119e-09 4.4836428e-09 -516.05948 0 Loop time of 0.861778 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.059462941 -516.059476745 -516.059476745 Force two-norm initial, final = 0.0540364 9.60728e-12 Force max component initial, final = 0.0512047 7.34005e-12 Final line search alpha, max atom move = 1 7.34005e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75817 | 0.75817 | 0.75817 | 0.0 | 87.98 Neigh | 0.0053649 | 0.0053649 | 0.0053649 | 0.0 | 0.62 Comm | 0.023577 | 0.023577 | 0.023577 | 0.0 | 2.74 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.09 Other | | 0.0737 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709855 -516.02316 -516.02316 153.18998 -477.2763 557.60322 379.24303 -516.02316 0 1709900 -516.02371 -516.02371 10.744993 3.8077828 15.116015 13.31118 -516.02371 0 1710000 -516.02372 -516.02372 0.17715709 -0.12072443 -2.729737 3.3819327 -516.02372 0 1710100 -516.02372 -516.02372 0.23099781 -1.1610114 1.0587092 0.79529561 -516.02372 0 1710200 -516.02372 -516.02372 0.85100562 0.33474022 0.95249712 1.2657795 -516.02372 0 1710300 -516.02372 -516.02372 -0.009797425 -0.026750892 -0.017058096 0.014416713 -516.02372 0 1710400 -516.02372 -516.02372 0.022688481 0.0067517295 0.032155414 0.029158301 -516.02372 0 1710500 -516.02372 -516.02372 -0.00032575576 -0.00040222135 -0.00031304253 -0.00026200341 -516.02372 0 1710600 -516.02372 -516.02372 -1.7712514e-06 -1.4615607e-06 -1.8116385e-06 -2.040555e-06 -516.02372 0 1710700 -516.02372 -516.02372 -4.2879604e-08 -4.5188092e-08 -6.5483252e-08 -1.7967466e-08 -516.02372 0 1710740 -516.02372 -516.02372 -1.0765134e-09 -2.0722126e-11 -4.9529219e-11 -3.1592889e-09 -516.02372 0 Loop time of 1.00497 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.023162403 -516.023719911 -516.023719911 Force two-norm initial, final = 0.659426 3.77029e-12 Force max component initial, final = 0.440239 2.49424e-12 Final line search alpha, max atom move = 1 2.49424e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87527 | 0.87527 | 0.87527 | 0.0 | 87.09 Neigh | 0.018155 | 0.018155 | 0.018155 | 0.0 | 1.81 Comm | 0.02775 | 0.02775 | 0.02775 | 0.0 | 2.76 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.09 Other | | 0.08272 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 32 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710740 -515.96925 -515.96925 248.41166 -378.14515 547.76377 575.61636 -515.96925 0 1710800 -515.97029 -515.97029 0.63029862 3.256241 0.56007511 -1.9254203 -515.97029 0 1710900 -515.9703 -515.9703 -0.23291548 0.12906272 -3.4320298 2.6042206 -515.9703 0 1711000 -515.9703 -515.9703 0.1999274 0.069442059 0.28948688 0.24085325 -515.9703 0 1711100 -515.9703 -515.9703 0.00067821849 -0.00016831264 0.0017227871 0.00048018098 -515.9703 0 1711200 -515.9703 -515.9703 -1.8004566e-05 -0.00053049822 0.00040803522 6.8449305e-05 -515.9703 0 1711300 -515.9703 -515.9703 -1.2263922e-05 -9.887145e-06 -1.5302851e-05 -1.1601769e-05 -515.9703 0 1711400 -515.9703 -515.9703 -5.4512392e-09 -1.5423562e-08 -5.0380921e-09 4.1079366e-09 -515.9703 0 1711500 -515.9703 -515.9703 -1.5668468e-09 4.1858335e-08 -5.9493863e-08 1.2934987e-08 -515.9703 0 1711510 -515.9703 -515.9703 1.0318495e-09 1.3722047e-09 -2.8179371e-09 4.541281e-09 -515.9703 0 Loop time of 0.915309 on 1 procs for 770 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.9692463 -515.970300826 -515.970300826 Force two-norm initial, final = 0.709044 7.32298e-12 Force max component initial, final = 0.454499 3.58563e-12 Final line search alpha, max atom move = 1 3.58563e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79065 | 0.79065 | 0.79065 | 0.0 | 86.38 Neigh | 0.021093 | 0.021093 | 0.021093 | 0.0 | 2.30 Comm | 0.025829 | 0.025829 | 0.025829 | 0.0 | 2.82 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.09 Other | | 0.07674 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25117 ave 25117 max 25117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25117 Ave neighs/atom = 216.526 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711510 -515.90814 -515.90814 197.61458 -472.94678 415.35837 650.43215 -515.90814 0 1711600 -515.90936 -515.90936 5.0710966 8.9955974 18.310567 -12.092874 -515.90936 0 1711700 -515.90936 -515.90936 0.1998113 3.5700586 -2.3984606 -0.57216405 -515.90936 0 1711800 -515.90937 -515.90937 -0.32665149 -1.5924909 0.68685986 -0.074323415 -515.90937 0 1711900 -515.90937 -515.90937 -0.78281962 -0.69107974 -1.2533734 -0.4040057 -515.90937 0 1712000 -515.90937 -515.90937 -0.0018087649 0.0016534599 -0.0029670366 -0.0041127181 -515.90937 0 1712083 -515.90937 -515.90937 -0.00016707874 -0.00022301741 -2.8512616e-05 -0.0002497062 -515.90937 0 Loop time of 0.67852 on 1 procs for 573 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.908135841 -515.909365445 -515.909365445 Force two-norm initial, final = 0.730458 5.10366e-07 Force max component initial, final = 0.513644 1.97174e-07 Final line search alpha, max atom move = 1 1.97174e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57531 | 0.57531 | 0.57531 | 0.0 | 84.79 Neigh | 0.029001 | 0.029001 | 0.029001 | 0.0 | 4.27 Comm | 0.019418 | 0.019418 | 0.019418 | 0.0 | 2.86 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.09 Other | | 0.05411 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712083 -515.84794 -515.84794 67.827813 -608.6397 265.47402 546.64913 -515.84794 0 1712100 -515.84881 -515.84881 -0.53105344 4.6746747 6.5745444 -12.842379 -515.84881 0 1712200 -515.84891 -515.84891 -0.32971854 -0.9055879 -0.40403423 0.32046653 -515.84891 0 1712300 -515.84891 -515.84891 0.64506659 1.5717068 0.23964756 0.12384539 -515.84891 0 1712400 -515.84891 -515.84891 -0.011695005 -0.012159383 -0.010809213 -0.01211642 -515.84891 0 1712428 -515.84891 -515.84891 -0.00086870691 0.0049883265 -0.01130642 0.0037119725 -515.84891 0 Loop time of 0.397175 on 1 procs for 345 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.847940668 -515.848913466 -515.848913466 Force two-norm initial, final = 0.69227 1.23504e-05 Force max component initial, final = 0.480697 8.92924e-06 Final line search alpha, max atom move = 1 8.92924e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33637 | 0.33637 | 0.33637 | 0.0 | 84.69 Neigh | 0.017887 | 0.017887 | 0.017887 | 0.0 | 4.50 Comm | 0.011321 | 0.011321 | 0.011321 | 0.0 | 2.85 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.09 Other | | 0.03117 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712428 -515.79421 -515.79421 6.3438627 -491.93517 120.73581 390.23095 -515.79421 0 1712500 -515.79479 -515.79479 -18.987334 -36.059359 1.7625522 -22.665194 -515.79479 0 1712600 -515.79479 -515.79479 -0.71783079 -2.0530138 0.88249128 -0.9829699 -515.79479 0 1712700 -515.79479 -515.79479 -0.095329808 -0.10588056 -0.45427227 0.27416341 -515.79479 0 1712800 -515.79479 -515.79479 0.44553498 0.64642422 0.71408519 -0.023904475 -515.79479 0 1712900 -515.79479 -515.79479 0.023988629 0.014990902 0.018922055 0.03805293 -515.79479 0 1713000 -515.79479 -515.79479 0.010129021 -0.0161325 0.010647234 0.03587233 -515.79479 0 1713058 -515.79479 -515.79479 -0.00043065283 -0.0006822069 -0.0014515233 0.00084177165 -515.79479 0 Loop time of 0.746277 on 1 procs for 630 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.794213643 -515.794788159 -515.794788159 Force two-norm initial, final = 0.516178 2.81698e-06 Force max component initial, final = 0.388545 1.14642e-06 Final line search alpha, max atom move = 1 1.14642e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64417 | 0.64417 | 0.64417 | 0.0 | 86.32 Neigh | 0.019525 | 0.019525 | 0.019525 | 0.0 | 2.62 Comm | 0.020737 | 0.020737 | 0.020737 | 0.0 | 2.78 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.09 Other | | 0.06104 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713058 -515.75153 -515.75153 1.1791377 -326.30077 44.849624 284.98856 -515.75153 0 1713100 -515.7518 -515.7518 6.1266214 6.2256953 7.4257455 4.7284233 -515.7518 0 1713200 -515.75181 -515.75181 -0.60563138 0.053128834 -0.68590829 -1.1841147 -515.75181 0 1713300 -515.75181 -515.75181 0.029416149 -0.0025138779 -0.03739891 0.12816123 -515.75181 0 1713400 -515.75181 -515.75181 -0.0046551478 0.0010406057 -0.0035389992 -0.01146705 -515.75181 0 1713500 -515.75181 -515.75181 5.1027553e-06 3.672994e-06 4.7678549e-06 6.867417e-06 -515.75181 0 1713600 -515.75181 -515.75181 -1.5105163e-08 -1.7800836e-07 8.0223552e-09 1.2467052e-07 -515.75181 0 1713629 -515.75181 -515.75181 1.8504523e-09 -9.3013367e-10 2.0006604e-09 4.4808302e-09 -515.75181 0 Loop time of 0.640874 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.751532258 -515.751812663 -515.751812663 Force two-norm initial, final = 0.352036 9.83767e-12 Force max component initial, final = 0.257728 3.53882e-12 Final line search alpha, max atom move = 1 3.53882e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55898 | 0.55898 | 0.55898 | 0.0 | 87.22 Neigh | 0.011342 | 0.011342 | 0.011342 | 0.0 | 1.77 Comm | 0.017715 | 0.017715 | 0.017715 | 0.0 | 2.76 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.09 Other | | 0.05214 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25127 ave 25127 max 25127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25127 Ave neighs/atom = 216.612 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713629 -515.72218 -515.72218 37.974193 -131.98228 3.596501 242.30836 -515.72218 0 1713700 -515.72229 -515.72229 -4.0881744 7.2085752 -6.9233912 -12.549707 -515.72229 0 1713800 -515.72229 -515.72229 1.5970976 2.4685172 0.61363774 1.7091378 -515.72229 0 1713900 -515.72229 -515.72229 0.036060266 0.018641208 -0.085518697 0.17505829 -515.72229 0 1714000 -515.72229 -515.72229 -4.5439427e-05 -0.0004065182 0.00025924131 1.0958611e-05 -515.72229 0 1714100 -515.72229 -515.72229 -1.8270039e-06 -1.8290441e-06 -2.4454112e-06 -1.2065563e-06 -515.72229 0 1714200 -515.72229 -515.72229 -4.7480187e-08 -2.2876615e-08 -3.5625392e-08 -8.3938552e-08 -515.72229 0 1714300 -515.72229 -515.72229 2.0445701e-09 9.0410428e-09 4.3187243e-09 -7.2260568e-09 -515.72229 0 1714371 -515.72229 -515.72229 -6.33182e-10 1.9162261e-09 7.4782982e-10 -4.5636019e-09 -515.72229 0 Loop time of 0.872618 on 1 procs for 742 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.722178744 -515.722286363 -515.722286363 Force two-norm initial, final = 0.22173 4.19178e-12 Force max component initial, final = 0.191389 3.60439e-12 Final line search alpha, max atom move = 1 3.60439e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75596 | 0.75596 | 0.75596 | 0.0 | 86.63 Neigh | 0.019105 | 0.019105 | 0.019105 | 0.0 | 2.19 Comm | 0.024186 | 0.024186 | 0.024186 | 0.0 | 2.77 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.09 Other | | 0.07247 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714371 -515.70695 -515.70695 61.413333 77.255717 -40.972548 147.95683 -515.70695 0 1714400 -515.70697 -515.70697 -6.0456179 2.3762654 -10.482483 -10.030636 -515.70697 0 1714500 -515.70697 -515.70697 -0.038646646 0.05909596 0.6275257 -0.8025616 -515.70697 0 1714600 -515.70697 -515.70697 0.12615378 -0.20903058 0.09061167 0.49688026 -515.70697 0 1714700 -515.70697 -515.70697 0.00013349783 -0.00075845383 -0.0061188926 0.0072778399 -515.70697 0 1714800 -515.70697 -515.70697 2.1611921e-07 -1.5595313e-05 7.1483926e-07 1.5528831e-05 -515.70697 0 1714900 -515.70697 -515.70697 1.190347e-07 1.4241682e-07 1.215854e-07 9.3101867e-08 -515.70697 0 1714955 -515.70697 -515.70697 -2.9840292e-09 1.3494652e-10 -3.6236416e-09 -5.4633925e-09 -515.70697 0 Loop time of 0.670716 on 1 procs for 584 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.706946626 -515.70696986 -515.70696986 Force two-norm initial, final = 0.136252 8.94627e-12 Force max component initial, final = 0.116868 4.31537e-12 Final line search alpha, max atom move = 1 4.31537e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59009 | 0.59009 | 0.59009 | 0.0 | 87.98 Neigh | 0.0070415 | 0.0070415 | 0.0070415 | 0.0 | 1.05 Comm | 0.018049 | 0.018049 | 0.018049 | 0.0 | 2.69 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.09 Other | | 0.05483 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714955 -515.70588 -515.70588 26.281271 174.48539 -83.557448 -12.084132 -515.70588 0 1715000 -515.70597 -515.70597 -2.74906 -3.9085448 -1.1735581 -3.1650772 -515.70597 0 1715100 -515.70598 -515.70598 -3.3741971 -3.0073293 -7.5367158 0.42145383 -515.70598 0 1715200 -515.70598 -515.70598 -0.12538965 0.14859606 -0.30730599 -0.21745902 -515.70598 0 1715300 -515.70598 -515.70598 -0.021742255 0.11968481 -0.048886474 -0.1360251 -515.70598 0 1715361 -515.70598 -515.70598 0.15795777 0.13042732 0.20117232 0.14227369 -515.70598 0 Loop time of 0.483222 on 1 procs for 406 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70587547 -515.705977437 -515.705977437 Force two-norm initial, final = 0.159579 0.000221634 Force max component initial, final = 0.137827 0.000158915 Final line search alpha, max atom move = 1 0.000158915 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42393 | 0.42393 | 0.42393 | 0.0 | 87.73 Neigh | 0.0057058 | 0.0057058 | 0.0057058 | 0.0 | 1.18 Comm | 0.013104 | 0.013104 | 0.013104 | 0.0 | 2.71 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.08 Other | | 0.03995 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715361 -515.71942 -515.71942 -94.590375 245.58317 -132.17293 -397.18137 -515.71942 0 1715400 -515.71992 -515.71992 -9.3189514 -6.9661262 -15.391895 -5.5988331 -515.71992 0 1715500 -515.71997 -515.71997 -2.6791158 0.075391765 -2.3065554 -5.8061837 -515.71997 0 1715600 -515.71997 -515.71997 -4.5471272 -6.1918764 -2.9770137 -4.4724916 -515.71997 0 1715700 -515.71997 -515.71997 -2.068991 1.2080186 -4.8477853 -2.5672063 -515.71997 0 1715800 -515.71998 -515.71998 -0.57024172 0.20768077 0.050588936 -1.9689949 -515.71998 0 1715900 -515.71998 -515.71998 -0.053543843 -0.21198788 -0.016188001 0.067544349 -515.71998 0 1716000 -515.71998 -515.71998 -0.36234465 -1.6846621 -0.001760115 0.59938832 -515.71998 0 1716100 -515.71998 -515.71998 -0.069064835 -0.045800241 -0.1016402 -0.059754066 -515.71998 0 1716200 -515.71998 -515.71998 -7.4517336e-05 -5.0362775e-06 -0.00018622512 -3.2290612e-05 -515.71998 0 1716217 -515.71998 -515.71998 1.9042586e-06 9.8349585e-06 2.7853439e-06 -6.9075268e-06 -515.71998 0 Loop time of 0.991014 on 1 procs for 856 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.719416221 -515.719977023 -515.719977023 Force two-norm initial, final = 0.393207 1.10543e-08 Force max component initial, final = 0.313739 7.76723e-09 Final line search alpha, max atom move = 1 7.76723e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85955 | 0.85955 | 0.85955 | 0.0 | 86.73 Neigh | 0.023258 | 0.023258 | 0.023258 | 0.0 | 2.35 Comm | 0.0274 | 0.0274 | 0.0274 | 0.0 | 2.76 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.09 Other | | 0.07976 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25182 ave 25182 max 25182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25182 Ave neighs/atom = 217.086 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716217 -515.74741 -515.74741 -121.4097 414.98896 -175.53164 -603.68643 -515.74741 0 1716300 -515.74837 -515.74837 -7.9676212 -5.1653371 -17.116291 -1.6212357 -515.74837 0 1716400 -515.74838 -515.74838 1.9912332 0.55944415 3.8487096 1.5655458 -515.74838 0 1716500 -515.74838 -515.74838 -0.030986444 -0.098793468 -0.023621171 0.029455307 -515.74838 0 1716600 -515.74838 -515.74838 -0.0024744939 0.0035440142 0.010736962 -0.021704458 -515.74838 0 1716700 -515.74838 -515.74838 -1.2848036e-07 -1.4238975e-07 -1.2876656e-07 -1.1428477e-07 -515.74838 0 1716701 -515.74838 -515.74838 4.9357854e-07 4.9031166e-07 4.871411e-07 5.0328285e-07 -515.74838 0 Loop time of 0.581737 on 1 procs for 484 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.747412599 -515.748377387 -515.748377387 Force two-norm initial, final = 0.606385 7.57453e-10 Force max component initial, final = 0.476811 3.97565e-10 Final line search alpha, max atom move = 1 3.97565e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49523 | 0.49523 | 0.49523 | 0.0 | 85.13 Neigh | 0.022333 | 0.022333 | 0.022333 | 0.0 | 3.84 Comm | 0.016654 | 0.016654 | 0.016654 | 0.0 | 2.86 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.08 Other | | 0.04693 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25158 ave 25158 max 25158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25158 Ave neighs/atom = 216.879 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716701 -515.78614 -515.78614 -40.975053 633.95856 -206.38847 -550.49525 -515.78614 0 1716800 -515.78723 -515.78723 -9.547289 -8.582698 -6.3573464 -13.701823 -515.78723 0 1716900 -515.78724 -515.78724 -0.26683944 2.8484646 -2.4385286 -1.2104543 -515.78724 0 1717000 -515.78724 -515.78724 0.33208171 0.097718688 1.4538115 -0.55528508 -515.78724 0 1717100 -515.78724 -515.78724 -0.15405342 -0.104061 -0.12345923 -0.23464004 -515.78724 0 1717200 -515.78724 -515.78724 -0.020357115 -0.036454638 -0.023567016 -0.0010496905 -515.78724 0 1717273 -515.78724 -515.78724 -0.00017424147 -0.0012498839 0.0033724523 -0.0026452928 -515.78724 0 Loop time of 0.698639 on 1 procs for 572 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.786138072 -515.787238568 -515.787238568 Force two-norm initial, final = 0.694744 3.56327e-06 Force max component initial, final = 0.500655 2.66324e-06 Final line search alpha, max atom move = 1 2.66324e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59279 | 0.59279 | 0.59279 | 0.0 | 84.85 Neigh | 0.030097 | 0.030097 | 0.030097 | 0.0 | 4.31 Comm | 0.019682 | 0.019682 | 0.019682 | 0.0 | 2.82 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.08 Other | | 0.05539 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25166 ave 25166 max 25166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25166 Ave neighs/atom = 216.948 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717273 -515.83024 -515.83024 -79.40388 546.85367 -296.66186 -488.40346 -515.83024 0 1717300 -515.83119 -515.83119 -18.849225 -145.87142 100.70276 -11.379012 -515.83119 0 1717400 -515.83129 -515.83129 2.9190108 1.1908466 2.6740791 4.8921067 -515.83129 0 1717500 -515.83129 -515.83129 0.033066385 0.19487564 0.17953379 -0.27521027 -515.83129 0 1717600 -515.83129 -515.83129 0.004641553 0.044630335 -0.011587298 -0.019118378 -515.83129 0 1717604 -515.83129 -515.83129 -0.045013002 -0.0400727 -0.041990196 -0.052976109 -515.83129 0 Loop time of 0.392921 on 1 procs for 331 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.830236709 -515.831288243 -515.831288243 Force two-norm initial, final = 0.638827 6.29611e-05 Force max component initial, final = 0.431823 4.18386e-05 Final line search alpha, max atom move = 1 4.18386e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32761 | 0.32761 | 0.32761 | 0.0 | 83.38 Neigh | 0.023413 | 0.023413 | 0.023413 | 0.0 | 5.96 Comm | 0.01141 | 0.01141 | 0.01141 | 0.0 | 2.90 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.09 Other | | 0.03007 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25190 ave 25190 max 25190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25190 Ave neighs/atom = 217.155 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717604 -515.8707 -515.8707 -56.357254 566.44567 -402.68294 -332.83449 -515.8707 0 1717700 -515.87142 -515.87142 0.50237678 1.6483693 -5.7921039 5.6508649 -515.87142 0 1717800 -515.87142 -515.87142 0.24010852 3.2740041 -2.1543243 -0.39935431 -515.87142 0 1717900 -515.87142 -515.87142 1.0996335 1.585189 1.9456132 -0.23190172 -515.87142 0 1718000 -515.87142 -515.87142 -0.047234753 0.27739295 -0.23123076 -0.18786645 -515.87142 0 1718100 -515.87142 -515.87142 0.0017674035 0.015598649 -0.0065895307 -0.0037069083 -515.87142 0 1718200 -515.87142 -515.87142 -0.00068240232 0.0077466461 -0.0021386029 -0.0076552502 -515.87142 0 1718300 -515.87142 -515.87142 -0.00025320338 -0.0047434993 0.0074798209 -0.0034959318 -515.87142 0 1718342 -515.87142 -515.87142 3.0240028e-07 6.90657e-05 -4.0891392e-05 -2.7267106e-05 -515.87142 0 Loop time of 0.846386 on 1 procs for 738 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.870700516 -515.871424926 -515.871424926 Force two-norm initial, final = 0.619341 3.8297e-07 Force max component initial, final = 0.447248 9.32062e-08 Final line search alpha, max atom move = 1 9.32062e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7335 | 0.7335 | 0.7335 | 0.0 | 86.66 Neigh | 0.021926 | 0.021926 | 0.021926 | 0.0 | 2.59 Comm | 0.02322 | 0.02322 | 0.02322 | 0.0 | 2.74 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.08 Other | | 0.0669 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718342 -515.8971 -515.8971 31.011181 649.1604 -421.01558 -135.11128 -515.8971 0 1718400 -515.89739 -515.89739 4.2917376 2.1681568 5.0178066 5.6892494 -515.89739 0 1718500 -515.8974 -515.8974 -0.73467643 -0.38687796 0.25783599 -2.0749873 -515.8974 0 1718600 -515.8974 -515.8974 1.7115676 1.3013991 2.1759268 1.6573769 -515.8974 0 1718700 -515.8974 -515.8974 -0.030389411 -0.0026553155 -0.020108738 -0.068404178 -515.8974 0 1718800 -515.8974 -515.8974 2.8302171e-05 0.0003438195 3.2250175e-05 -0.00029116316 -515.8974 0 1718900 -515.8974 -515.8974 -7.1839802e-06 -2.1985097e-06 -9.1088535e-06 -1.0244577e-05 -515.8974 0 1719000 -515.8974 -515.8974 1.3384022e-07 1.0726413e-07 -1.0204435e-06 1.3147e-06 -515.8974 0 1719035 -515.8974 -515.8974 5.3200411e-09 -8.2818157e-10 4.4650018e-09 1.2323303e-08 -515.8974 0 Loop time of 0.833164 on 1 procs for 693 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.897100974 -515.897396615 -515.897396615 Force two-norm initial, final = 0.623826 2.36781e-11 Force max component initial, final = 0.512522 9.73026e-12 Final line search alpha, max atom move = 1 9.73026e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72761 | 0.72761 | 0.72761 | 0.0 | 87.33 Neigh | 0.012741 | 0.012741 | 0.012741 | 0.0 | 1.53 Comm | 0.02305 | 0.02305 | 0.02305 | 0.0 | 2.77 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.08 Other | | 0.06893 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25207 ave 25207 max 25207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25207 Ave neighs/atom = 217.302 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719035 -515.89786 -515.89786 4.7554497 495.64648 -484.41118 3.0310554 -515.89786 0 1719100 -515.89797 -515.89797 -0.47473308 -0.10917653 -0.68749477 -0.62752794 -515.89797 0 1719200 -515.89797 -515.89797 -0.40171951 -0.95125549 -0.33226151 0.07835848 -515.89797 0 1719300 -515.89797 -515.89797 -0.19059209 0.077979495 -0.35113574 -0.29862002 -515.89797 0 1719400 -515.89797 -515.89797 -0.24663809 -0.27139733 -0.27287635 -0.19564058 -515.89797 0 1719500 -515.89797 -515.89797 -0.00012181473 0.00017055344 -0.0010307501 0.00049475251 -515.89797 0 1719559 -515.89797 -515.89797 0.0004393433 0.00029890201 0.00064138523 0.00037774265 -515.89797 0 Loop time of 0.610049 on 1 procs for 524 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.897861895 -515.897966663 -515.897966663 Force two-norm initial, final = 0.547471 6.73718e-07 Force max component initial, final = 0.391323 5.06511e-07 Final line search alpha, max atom move = 1 5.06511e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54141 | 0.54141 | 0.54141 | 0.0 | 88.75 Neigh | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.16 Comm | 0.01623 | 0.01623 | 0.01623 | 0.0 | 2.66 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.09 Other | | 0.05082 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719559 -515.86562 -515.86562 -10.806839 285.25753 -526.67967 209.00162 -515.86562 0 1719600 -515.86601 -515.86601 -13.286049 8.3939656 -45.611936 -2.6401771 -515.86601 0 1719700 -515.86603 -515.86603 1.3403797 2.7977052 -0.40205233 1.6254863 -515.86603 0 1719800 -515.86603 -515.86603 1.4192545 1.2807266 3.1436568 -0.16662004 -515.86603 0 1719900 -515.86603 -515.86603 0.82984171 0.98093488 0.86666318 0.64192706 -515.86603 0 1720000 -515.86603 -515.86603 0.010929078 -0.08325575 0.22988319 -0.1138402 -515.86603 0 1720100 -515.86603 -515.86603 -0.0099577698 -0.066148432 0.010344666 0.025930457 -515.86603 0 1720200 -515.86603 -515.86603 -0.0032505994 -0.0067007325 -0.0021352927 -0.00091577293 -515.86603 0 1720300 -515.86603 -515.86603 0.0090929691 0.0075183981 0.010509135 0.0092513742 -515.86603 0 1720400 -515.86603 -515.86603 5.3709949e-06 4.9360154e-06 6.115352e-06 5.0616173e-06 -515.86603 0 1720500 -515.86603 -515.86603 1.016827e-07 3.3725935e-07 3.1928541e-08 -6.4139796e-08 -515.86603 0 1720600 -515.86603 -515.86603 1.1325557e-08 -9.1759393e-09 1.1744319e-08 3.1408291e-08 -515.86603 0 1720656 -515.86603 -515.86603 -2.1047347e-09 -5.1618204e-09 -3.9592432e-11 -1.1127912e-09 -515.86603 0 Loop time of 1.31363 on 1 procs for 1097 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.865620802 -515.866029163 -515.866029163 Force two-norm initial, final = 0.508907 6.03623e-12 Force max component initial, final = 0.415826 4.07484e-12 Final line search alpha, max atom move = 1 4.07484e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1445 | 1.1445 | 1.1445 | 0.0 | 87.12 Neigh | 0.024193 | 0.024193 | 0.024193 | 0.0 | 1.84 Comm | 0.035852 | 0.035852 | 0.035852 | 0.0 | 2.73 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.09 Other | | 0.1077 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720656 -515.79879 -515.79879 119.10824 219.15716 -482.26626 620.43381 -515.79879 0 1720700 -515.80062 -515.80062 0.94614452 6.595427 -49.961613 46.20462 -515.80062 0 1720800 -515.80071 -515.80071 -1.4282801 -4.4783287 6.8617761 -6.6682878 -515.80071 0 1720900 -515.80072 -515.80072 -0.12836504 -0.94584903 -0.50368579 1.0644397 -515.80072 0 1721000 -515.80072 -515.80072 0.02909297 0.078226042 0.052904035 -0.043851166 -515.80072 0 1721100 -515.80072 -515.80072 3.5503358e-05 8.739975e-05 -0.00043745856 0.00045656888 -515.80072 0 1721200 -515.80072 -515.80072 -1.4413081e-07 1.1970629e-07 -1.7641695e-06 1.2120708e-06 -515.80072 0 1721287 -515.80072 -515.80072 6.0266486e-08 -4.7726007e-08 2.0084433e-07 2.7681131e-08 -515.80072 0 Loop time of 0.752858 on 1 procs for 631 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.798793437 -515.800718776 -515.800718776 Force two-norm initial, final = 0.673971 1.66557e-10 Force max component initial, final = 0.489856 1.58633e-10 Final line search alpha, max atom move = 1 1.58633e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63902 | 0.63902 | 0.63902 | 0.0 | 84.88 Neigh | 0.033632 | 0.033632 | 0.033632 | 0.0 | 4.47 Comm | 0.021103 | 0.021103 | 0.021103 | 0.0 | 2.80 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.08 Other | | 0.05837 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25198 ave 25198 max 25198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25198 Ave neighs/atom = 217.224 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721287 -515.70246 -515.70246 196.37829 -39.175686 -425.45816 1053.7687 -515.70246 0 1721300 -515.70617 -515.70617 -17.550377 17.365205 16.323968 -86.340306 -515.70617 0 1721400 -515.70711 -515.70711 0.41750282 0.71859654 -0.36368585 0.89759778 -515.70711 0 1721500 -515.70711 -515.70711 0.55801187 1.1227167 0.39005912 0.16125979 -515.70711 0 1721600 -515.70711 -515.70711 1.7061709 2.2770327 2.1645688 0.67691135 -515.70711 0 1721700 -515.70711 -515.70711 -0.90462418 -1.0110732 -0.85082854 -0.85197082 -515.70711 0 1721771 -515.70711 -515.70711 0.038923458 0.24118637 0.11725228 -0.24166828 -515.70711 0 Loop time of 0.610313 on 1 procs for 484 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.7024561 -515.707111277 -515.707111277 Force two-norm initial, final = 0.946463 0.000290579 Force max component initial, final = 0.832102 0.000190783 Final line search alpha, max atom move = 1 0.000190783 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51038 | 0.51038 | 0.51038 | 0.0 | 83.63 Neigh | 0.034244 | 0.034244 | 0.034244 | 0.0 | 5.61 Comm | 0.017397 | 0.017397 | 0.017397 | 0.0 | 2.85 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.09 Other | | 0.04767 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721771 -515.58756 -515.58756 323.71208 -89.261563 -312.24239 1372.6402 -515.58756 0 1721800 -515.59414 -515.59414 -64.125098 -124.39972 -39.279202 -28.696374 -515.59414 0 1721900 -515.5949 -515.5949 -0.48317778 -12.353549 -5.6033827 16.507398 -515.5949 0 1722000 -515.59491 -515.59491 2.2012838 0.042850191 2.0121749 4.5488262 -515.59491 0 1722100 -515.59491 -515.59491 -2.8721887 -3.0402138 -3.9645532 -1.6117991 -515.59491 0 1722200 -515.59491 -515.59491 -0.03777416 -0.18067167 -0.05844051 0.1257897 -515.59491 0 1722300 -515.59491 -515.59491 0.02694557 0.028321144 0.028265805 0.024249761 -515.59491 0 1722400 -515.59491 -515.59491 -0.0039554785 -0.009947056 -0.00041628936 -0.00150309 -515.59491 0 1722500 -515.59491 -515.59491 0.0002241943 0.00054935316 0.00061508105 -0.00049185131 -515.59491 0 1722600 -515.59491 -515.59491 -2.2627263e-07 -5.1747729e-07 4.5868647e-07 -6.2002707e-07 -515.59491 0 1722614 -515.59491 -515.59491 5.6401278e-09 4.6431741e-08 1.6108444e-07 -1.905958e-07 -515.59491 0 Loop time of 1.0433 on 1 procs for 843 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.587561314 -515.594909314 -515.594909314 Force two-norm initial, final = 1.17934 2.01375e-10 Force max component initial, final = 1.08416 1.50504e-10 Final line search alpha, max atom move = 1 1.50504e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87608 | 0.87608 | 0.87608 | 0.0 | 83.97 Neigh | 0.054098 | 0.054098 | 0.054098 | 0.0 | 5.19 Comm | 0.029664 | 0.029664 | 0.029664 | 0.0 | 2.84 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.08 Other | | 0.08242 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722614 -515.46434 -515.46434 467.08757 -29.737656 -182.23037 1613.2307 -515.46434 0 1722700 -515.47403 -515.47403 -91.361273 -11.527805 -125.23257 -137.32344 -515.47403 0 1722800 -515.4741 -515.4741 1.1271936 -0.22075785 2.3118902 1.2904484 -515.4741 0 1722900 -515.47411 -515.47411 -0.98575998 -0.9330413 -0.76230153 -1.2619371 -515.47411 0 1723000 -515.47411 -515.47411 -1.9792267 -1.8970998 -2.4277923 -1.6127881 -515.47411 0 1723100 -515.47411 -515.47411 0.0071140513 -0.080860601 0.12155071 -0.019347953 -515.47411 0 1723200 -515.47411 -515.47411 -0.013548938 -0.024695349 -0.0070314898 -0.0089199764 -515.47411 0 1723229 -515.47411 -515.47411 -0.0080075452 -0.0032833059 -0.012039168 -0.0087001615 -515.47411 0 Loop time of 0.744036 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.464335385 -515.474107223 -515.474107223 Force two-norm initial, final = 1.35975 1.24567e-05 Force max component initial, final = 1.27463 9.51699e-06 Final line search alpha, max atom move = 1 9.51699e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62554 | 0.62554 | 0.62554 | 0.0 | 84.07 Neigh | 0.038783 | 0.038783 | 0.038783 | 0.0 | 5.21 Comm | 0.021358 | 0.021358 | 0.021358 | 0.0 | 2.87 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.08 Other | | 0.05763 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723229 -515.34316 -515.34316 497.0339 -114.58379 -130.8356 1736.5211 -515.34316 0 1723300 -515.35387 -515.35387 23.411647 16.349135 32.103471 21.782335 -515.35387 0 1723400 -515.35413 -515.35413 -0.63917488 -0.73744104 -0.65570657 -0.52437703 -515.35413 0 1723500 -515.35413 -515.35413 0.69454021 1.8243968 -1.0298873 1.2891111 -515.35413 0 1723600 -515.35413 -515.35413 -0.1283123 -0.10009798 -0.13322815 -0.15161077 -515.35413 0 1723700 -515.35413 -515.35413 5.9485455e-06 -0.00029132774 0.00053743342 -0.00022826004 -515.35413 0 1723800 -515.35413 -515.35413 -1.6087986e-09 4.194204e-07 -4.4066743e-07 1.6420632e-08 -515.35413 0 1723879 -515.35413 -515.35413 -4.1211036e-08 1.2456807e-07 4.6143026e-08 -2.9434421e-07 -515.35413 0 Loop time of 0.784766 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.343163588 -515.35412939 -515.35412939 Force two-norm initial, final = 1.45885 2.56975e-10 Force max component initial, final = 1.37266 2.32625e-10 Final line search alpha, max atom move = 1 2.32625e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64312 | 0.64312 | 0.64312 | 0.0 | 81.95 Neigh | 0.059134 | 0.059134 | 0.059134 | 0.0 | 7.54 Comm | 0.023132 | 0.023132 | 0.023132 | 0.0 | 2.95 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.08 Other | | 0.05864 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25140 ave 25140 max 25140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25140 Ave neighs/atom = 216.724 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723879 -515.22949 -515.22949 444.59307 -213.12564 -170.29566 1717.2005 -515.22949 0 1723900 -515.23861 -515.23861 -106.87555 -25.654273 -81.523478 -213.4489 -515.23861 0 1724000 -515.24007 -515.24007 0.96896617 -0.23028949 -1.4637771 4.6009651 -515.24007 0 1724100 -515.24007 -515.24007 -2.4495985 -4.651591 -2.5437429 -0.15346177 -515.24007 0 1724200 -515.24007 -515.24007 1.2102049 0.69541915 2.059347 0.87584858 -515.24007 0 1724300 -515.24007 -515.24007 -0.2309732 -0.19694333 -0.11960013 -0.37637614 -515.24007 0 1724400 -515.24007 -515.24007 -0.10786537 -0.12295097 -0.11835224 -0.082292914 -515.24007 0 1724500 -515.24007 -515.24007 -0.16041885 -0.066940029 -0.14515507 -0.26916146 -515.24007 0 1724600 -515.24007 -515.24007 0.22474661 0.20101877 0.21414064 0.25908041 -515.24007 0 1724679 -515.24007 -515.24007 0.11245601 0.16393239 -0.027499571 0.20093521 -515.24007 0 Loop time of 0.968334 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.2294851 -515.24007249 -515.24007249 Force two-norm initial, final = 1.45167 0.000208228 Force max component initial, final = 1.35806 0.000158881 Final line search alpha, max atom move = 1 0.000158881 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82261 | 0.82261 | 0.82261 | 0.0 | 84.95 Neigh | 0.039732 | 0.039732 | 0.039732 | 0.0 | 4.10 Comm | 0.027357 | 0.027357 | 0.027357 | 0.0 | 2.83 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.08 Other | | 0.07769 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724679 -515.12745 -515.12745 532.35552 -74.942465 -68.851681 1740.8607 -515.12745 0 1724700 -515.13617 -515.13617 -33.615102 -51.649883 -43.949109 -5.2463141 -515.13617 0 1724800 -515.13726 -515.13726 -0.98782251 -3.5572825 -1.8879545 2.4817695 -515.13726 0 1724900 -515.13729 -515.13729 15.192122 9.4704878 27.019187 9.0866919 -515.13729 0 1725000 -515.13729 -515.13729 -0.040319675 -0.24989741 -0.041303974 0.17024236 -515.13729 0 1725100 -515.13729 -515.13729 0.0024631151 0.062639411 0.015752079 -0.071002145 -515.13729 0 1725200 -515.13729 -515.13729 1.029338e-05 5.2573416e-05 -1.3242611e-05 -8.4506657e-06 -515.13729 0 1725300 -515.13729 -515.13729 2.0827735e-09 -1.045681e-08 1.8750842e-07 -1.7080329e-07 -515.13729 0 1725400 -515.13729 -515.13729 2.3748175e-09 1.7912462e-09 2.1005503e-09 3.2326559e-09 -515.13729 0 1725432 -515.13729 -515.13729 -6.149223e-09 7.1590067e-10 -2.9512615e-09 -1.6212308e-08 -515.13729 0 Loop time of 0.931202 on 1 procs for 753 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.12745257 -515.137286316 -515.137286316 Force two-norm initial, final = 1.4511 1.46601e-11 Force max component initial, final = 1.3774 1.28265e-11 Final line search alpha, max atom move = 1 1.28265e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78081 | 0.78081 | 0.78081 | 0.0 | 83.85 Neigh | 0.049387 | 0.049387 | 0.049387 | 0.0 | 5.30 Comm | 0.026744 | 0.026744 | 0.026744 | 0.0 | 2.87 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.08 Other | | 0.07329 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25065 ave 25065 max 25065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25065 Ave neighs/atom = 216.078 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725432 -515.0415 -515.0415 453.50274 -61.650944 -110.59971 1532.7589 -515.0415 0 1725500 -515.04866 -515.04866 71.00671 24.344891 8.5485953 180.12664 -515.04866 0 1725600 -515.04871 -515.04871 -0.46153705 0.81413545 -2.6896876 0.49094096 -515.04871 0 1725700 -515.04871 -515.04871 0.11250384 0.7427676 -0.39653238 -0.0087237023 -515.04871 0 1725800 -515.04871 -515.04871 -0.058583201 -0.16388958 -0.040191883 0.028331863 -515.04871 0 1725900 -515.04871 -515.04871 -0.038906772 -0.079884557 0.00045100793 -0.037286768 -515.04871 0 1726000 -515.04871 -515.04871 -0.38853573 -0.57255902 -0.10261648 -0.4904317 -515.04871 0 1726100 -515.04871 -515.04871 -0.13385963 0.050277914 -0.47604098 0.024184167 -515.04871 0 1726200 -515.04871 -515.04871 -0.00029417629 -0.0024674397 -0.0027876554 0.0043725663 -515.04871 0 1726300 -515.04871 -515.04871 8.2869694e-08 8.1905701e-07 -3.5123476e-06 2.9418997e-06 -515.04871 0 1726357 -515.04871 -515.04871 1.5051499e-07 4.9049828e-07 -2.2147853e-07 1.8252523e-07 -515.04871 0 Loop time of 1.07165 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.041503348 -515.048714765 -515.048714765 Force two-norm initial, final = 1.28399 4.81589e-10 Force max component initial, final = 1.2133 3.88414e-10 Final line search alpha, max atom move = 1 3.88414e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91199 | 0.91199 | 0.91199 | 0.0 | 85.10 Neigh | 0.043168 | 0.043168 | 0.043168 | 0.0 | 4.03 Comm | 0.03066 | 0.03066 | 0.03066 | 0.0 | 2.86 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.08 Other | | 0.08476 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726357 -514.96647 -514.96647 227.22525 -391.79925 -174.93719 1248.4122 -514.96647 0 1726400 -514.97146 -514.97146 27.215893 105.64214 31.676281 -55.670737 -514.97146 0 1726500 -514.97157 -514.97157 6.6519159 6.700359 3.3756816 9.8797072 -514.97157 0 1726600 -514.97158 -514.97158 0.13276049 0.36012565 0.28586195 -0.24770613 -514.97158 0 1726700 -514.97158 -514.97158 0.19012039 0.16999205 0.17648072 0.22388842 -514.97158 0 1726800 -514.97158 -514.97158 -0.0035415615 -0.002027962 -0.0049164984 -0.0036802241 -514.97158 0 1726900 -514.97158 -514.97158 -8.1758726e-07 -7.1069238e-06 3.9170807e-06 7.3708134e-07 -514.97158 0 1727000 -514.97158 -514.97158 1.4641232e-08 5.6759243e-08 -2.1719446e-08 8.8839e-09 -514.97158 0 1727097 -514.97158 -514.97158 2.1518406e-08 2.5716063e-08 5.2685579e-08 -1.3846423e-08 -514.97158 0 Loop time of 0.90285 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.966470666 -514.971575172 -514.971575172 Force two-norm initial, final = 1.10134 4.79956e-11 Force max component initial, final = 0.988539 4.17266e-11 Final line search alpha, max atom move = 1 4.17266e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75976 | 0.75976 | 0.75976 | 0.0 | 84.15 Neigh | 0.044113 | 0.044113 | 0.044113 | 0.0 | 4.89 Comm | 0.025916 | 0.025916 | 0.025916 | 0.0 | 2.87 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.09 Other | | 0.07213 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727097 -514.90051 -514.90051 218.90122 -325.95556 -130.35999 1113.0192 -514.90051 0 1727100 -514.90176 -514.90176 25.894465 -352.83886 -1017.1931 1447.7154 -514.90176 0 1727200 -514.90441 -514.90441 1.7684653 6.0508726 5.8506087 -6.5960854 -514.90441 0 1727300 -514.90442 -514.90442 0.40799394 0.78416346 1.6829414 -1.243123 -514.90442 0 1727400 -514.90442 -514.90442 0.080949426 0.2212335 -0.39493931 0.41655409 -514.90442 0 1727500 -514.90442 -514.90442 0.0075390143 0.015528993 -0.040376979 0.047465028 -514.90442 0 1727600 -514.90442 -514.90442 0.015011014 0.0017656052 0.021526704 0.021740732 -514.90442 0 1727700 -514.90442 -514.90442 -8.6904698e-05 -4.9475799e-05 -9.5660548e-05 -0.00011557775 -514.90442 0 1727800 -514.90442 -514.90442 -2.3645541e-07 -1.484023e-06 -4.1026613e-07 1.184923e-06 -514.90442 0 1727900 -514.90442 -514.90442 7.5327927e-09 -1.7094083e-08 1.4490371e-08 2.520209e-08 -514.90442 0 1727908 -514.90442 -514.90442 9.1712047e-08 1.4229652e-07 9.7956312e-08 3.4883314e-08 -514.90442 0 Loop time of 0.984246 on 1 procs for 811 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.900509685 -514.90441581 -514.90441581 Force two-norm initial, final = 0.972172 1.46359e-10 Force max component initial, final = 0.881498 1.12732e-10 Final line search alpha, max atom move = 1 1.12732e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83047 | 0.83047 | 0.83047 | 0.0 | 84.38 Neigh | 0.044053 | 0.044053 | 0.044053 | 0.0 | 4.48 Comm | 0.028594 | 0.028594 | 0.028594 | 0.0 | 2.91 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.08 Other | | 0.08012 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727908 -514.8462 -514.8462 188.49774 -256.53893 -106.63399 928.66615 -514.8462 0 1728000 -514.84888 -514.84888 -1.1245472 -2.0424775 -0.91097175 -0.42019235 -514.84888 0 1728100 -514.84888 -514.84888 0.80541459 0.62193473 1.4803717 0.31393735 -514.84888 0 1728200 -514.84888 -514.84888 -0.011869303 -0.077867612 -0.53902893 0.58128864 -514.84888 0 1728300 -514.84888 -514.84888 0.029753723 0.0076902486 0.023360144 0.058210777 -514.84888 0 1728400 -514.84888 -514.84888 -0.0039705938 0.0037912329 0.010994102 -0.026697117 -514.84888 0 1728500 -514.84888 -514.84888 -0.0029013566 -0.0067232658 -0.027301345 0.025320541 -514.84888 0 1728600 -514.84888 -514.84888 -0.019844111 -0.0030684477 -0.022411876 -0.034052009 -514.84888 0 1728688 -514.84888 -514.84888 -8.0851707e-05 -7.6450734e-05 -9.7184966e-05 -6.8919422e-05 -514.84888 0 Loop time of 0.923245 on 1 procs for 780 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.846202975 -514.84888294 -514.84888294 Force two-norm initial, final = 0.807217 1.2074e-07 Force max component initial, final = 0.735628 7.69961e-08 Final line search alpha, max atom move = 1 7.69961e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7818 | 0.7818 | 0.7818 | 0.0 | 84.68 Neigh | 0.038724 | 0.038724 | 0.038724 | 0.0 | 4.19 Comm | 0.026791 | 0.026791 | 0.026791 | 0.0 | 2.90 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.08 Other | | 0.07497 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728688 -514.80405 -514.80405 150.67261 -186.50632 -87.871812 726.39595 -514.80405 0 1728700 -514.80544 -514.80544 -13.908345 13.136455 -51.474319 -3.38717 -514.80544 0 1728800 -514.80567 -514.80567 1.7428125 7.7292432 7.1127528 -9.6135586 -514.80567 0 1728900 -514.80568 -514.80568 -0.67299747 -0.61962583 -0.65749041 -0.74187617 -514.80568 0 1729000 -514.80568 -514.80568 -0.02181417 -0.046676083 -0.010992106 -0.0077743212 -514.80568 0 1729039 -514.80568 -514.80568 0.00090850402 -0.00042241531 -3.2475348e-05 0.0031804027 -514.80568 0 Loop time of 0.462073 on 1 procs for 351 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.804047016 -514.805676388 -514.805676388 Force two-norm initial, final = 0.628789 6.41504e-06 Force max component initial, final = 0.575495 2.51953e-06 Final line search alpha, max atom move = 1 2.51953e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37075 | 0.37075 | 0.37075 | 0.0 | 80.24 Neigh | 0.040222 | 0.040222 | 0.040222 | 0.0 | 8.70 Comm | 0.014239 | 0.014239 | 0.014239 | 0.0 | 3.08 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.08 Other | | 0.03642 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729039 -514.77434 -514.77434 108.15316 -117.02576 -72.472806 513.95805 -514.77434 0 1729100 -514.77515 -514.77515 -6.1078534 -8.760728 -14.170699 4.6078671 -514.77515 0 1729200 -514.77516 -514.77516 0.67117303 0.57578623 0.86602297 0.57170989 -514.77516 0 1729300 -514.77516 -514.77516 0.46062651 0.78128537 0.68547829 -0.084884119 -514.77516 0 1729400 -514.77516 -514.77516 0.31408846 0.068310803 0.32455357 0.54940099 -514.77516 0 1729500 -514.77516 -514.77516 -0.0010500241 -0.0024452921 -0.00029168215 -0.00041309817 -514.77516 0 1729600 -514.77516 -514.77516 -1.8580725e-06 -1.9342746e-06 -1.6013514e-06 -2.0385914e-06 -514.77516 0 1729634 -514.77516 -514.77516 -4.3931755e-07 -7.7978412e-07 -5.593515e-07 2.1182964e-08 -514.77516 0 Loop time of 0.677725 on 1 procs for 595 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.77433833 -514.775156806 -514.775156806 Force two-norm initial, final = 0.443237 7.84051e-10 Force max component initial, final = 0.407241 6.1795e-10 Final line search alpha, max atom move = 1 6.1795e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5781 | 0.5781 | 0.5781 | 0.0 | 85.30 Neigh | 0.025225 | 0.025225 | 0.025225 | 0.0 | 3.72 Comm | 0.019329 | 0.019329 | 0.019329 | 0.0 | 2.85 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.09 Other | | 0.05437 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729634 -514.75721 -514.75721 63.005691 -48.615059 -59.30674 296.93887 -514.75721 0 1729700 -514.75748 -514.75748 12.316369 6.0651137 -0.023137472 30.90713 -514.75748 0 1729800 -514.75749 -514.75749 0.060316311 -0.33737659 0.2712541 0.24707143 -514.75749 0 1729900 -514.75749 -514.75749 -0.18901743 -0.31419953 -0.052697123 -0.20015565 -514.75749 0 1730000 -514.75749 -514.75749 0.0001525077 -0.0031658624 -0.002312489 0.0059358745 -514.75749 0 1730100 -514.75749 -514.75749 7.3515778e-06 6.6331983e-05 -9.5440369e-05 5.1163119e-05 -514.75749 0 1730181 -514.75749 -514.75749 -5.2420291e-07 -7.2877181e-07 -4.5219331e-07 -3.9164361e-07 -514.75749 0 Loop time of 0.633666 on 1 procs for 547 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.757207545 -514.757488178 -514.757488178 Force two-norm initial, final = 0.25581 7.94612e-10 Force max component initial, final = 0.235305 5.77542e-10 Final line search alpha, max atom move = 1 5.77542e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54689 | 0.54689 | 0.54689 | 0.0 | 86.31 Neigh | 0.01596 | 0.01596 | 0.01596 | 0.0 | 2.52 Comm | 0.017796 | 0.017796 | 0.017796 | 0.0 | 2.81 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.09 Other | | 0.05237 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730181 -514.7527 -514.7527 17.02626 18.795395 -47.419935 79.70332 -514.7527 0 1730200 -514.75273 -514.75273 4.2490834 11.921345 -3.8198678 4.6457734 -514.75273 0 1730300 -514.75273 -514.75273 0.059710298 0.67484512 0.13381626 -0.62953049 -514.75273 0 1730400 -514.75273 -514.75273 0.0065345331 -0.053814896 0.48069125 -0.40727275 -514.75273 0 1730500 -514.75273 -514.75273 -0.25421578 0.091158098 0.10764174 -0.96144719 -514.75273 0 1730588 -514.75273 -514.75273 0.088292752 0.091479504 0.11296748 0.060431273 -514.75273 0 Loop time of 0.47503 on 1 procs for 407 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.752699609 -514.752729612 -514.752729612 Force two-norm initial, final = 0.0793991 0.000150247 Force max component initial, final = 0.0631631 8.95273e-05 Final line search alpha, max atom move = 1 8.95273e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41773 | 0.41773 | 0.41773 | 0.0 | 87.94 Neigh | 0.0027349 | 0.0027349 | 0.0027349 | 0.0 | 0.58 Comm | 0.0131 | 0.0131 | 0.0131 | 0.0 | 2.76 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.08 Other | | 0.04098 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730588 -514.76082 -514.76082 -28.06525 85.736242 -35.856026 -134.07597 -514.76082 0 1730600 -514.76088 -514.76088 -26.572417 -30.700931 -14.231038 -34.785281 -514.76088 0 1730700 -514.76088 -514.76088 0.031005675 0.35953754 -0.48800492 0.2214844 -514.76088 0 1730800 -514.76088 -514.76088 0.085246364 0.11523051 -0.03776886 0.17827744 -514.76088 0 1730900 -514.76088 -514.76088 0.059474763 0.12383385 0.082072874 -0.027482437 -514.76088 0 1731000 -514.76088 -514.76088 -0.0049798856 -0.0027023873 -0.026166275 0.013929006 -514.76088 0 1731100 -514.76088 -514.76088 5.7163523e-05 0.00013469022 0.00019418834 -0.000157388 -514.76088 0 1731200 -514.76088 -514.76088 -3.2676049e-07 5.9391689e-07 -3.8874092e-06 2.3132108e-06 -514.76088 0 1731300 -514.76088 -514.76088 -1.9522661e-08 1.6483074e-07 -3.7843522e-07 1.550365e-07 -514.76088 0 1731324 -514.76088 -514.76088 7.6516968e-09 -7.5808714e-09 9.2195811e-10 2.9614004e-08 -514.76088 0 Loop time of 0.842106 on 1 procs for 736 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.760816308 -514.760884555 -514.760884555 Force two-norm initial, final = 0.13494 7.43907e-11 Force max component initial, final = 0.106254 2.34691e-11 Final line search alpha, max atom move = 1 2.34691e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73652 | 0.73652 | 0.73652 | 0.0 | 87.46 Neigh | 0.009877 | 0.009877 | 0.009877 | 0.0 | 1.17 Comm | 0.023253 | 0.023253 | 0.023253 | 0.0 | 2.76 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.09 Other | | 0.07152 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731324 -514.78153 -514.78153 -70.969574 152.52927 -24.153572 -341.28442 -514.78153 0 1731400 -514.78191 -514.78191 -8.6018201 -6.1610112 -7.1314231 -12.513026 -514.78191 0 1731500 -514.78191 -514.78191 0.94205848 1.5984508 1.6957435 -0.46801888 -514.78191 0 1731600 -514.78191 -514.78191 -0.0036942621 -0.30798267 -0.040555057 0.33745494 -514.78191 0 1731651 -514.78191 -514.78191 -0.14033554 -0.082600694 -0.069611723 -0.26879421 -514.78191 0 Loop time of 0.386395 on 1 procs for 327 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.781525748 -514.781912766 -514.781912766 Force two-norm initial, final = 0.310749 0.000230959 Force max component initial, final = 0.270458 0.000213018 Final line search alpha, max atom move = 1 0.000213018 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32572 | 0.32572 | 0.32572 | 0.0 | 84.30 Neigh | 0.017158 | 0.017158 | 0.017158 | 0.0 | 4.44 Comm | 0.011387 | 0.011387 | 0.011387 | 0.0 | 2.95 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.10 Other | | 0.03166 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731651 -514.81474 -514.81474 -109.97816 219.91464 -11.219052 -538.63007 -514.81474 0 1731700 -514.81568 -514.81568 -28.756949 -25.119652 -48.567163 -12.584032 -514.81568 0 1731800 -514.81571 -514.81571 0.4002351 -0.72008343 3.5234242 -1.6026355 -514.81571 0 1731900 -514.81571 -514.81571 0.84288936 1.4777171 -1.140238 2.191189 -514.81571 0 1732000 -514.81571 -514.81571 -0.69888259 -0.064281939 -0.92814118 -1.1042246 -514.81571 0 1732100 -514.81571 -514.81571 0.0018057301 0.0047458927 0.00097462456 -0.0003033269 -514.81571 0 1732200 -514.81571 -514.81571 -0.00011979127 -2.3699396e-05 -0.00018094861 -0.00015472582 -514.81571 0 1732300 -514.81571 -514.81571 -9.2198115e-08 -2.4496826e-07 -5.005171e-08 1.8425624e-08 -514.81571 0 1732400 -514.81571 -514.81571 -1.9451305e-08 -2.0071536e-08 -3.8100778e-08 -1.8160144e-10 -514.81571 0 1732500 -514.81571 -514.81571 3.0543781e-09 1.3559596e-08 9.4007048e-10 -5.3365321e-09 -514.81571 0 1732592 -514.81571 -514.81571 6.6598287e-10 -6.8588495e-10 -3.4732121e-10 3.0311548e-09 -514.81571 0 Loop time of 1.1019 on 1 procs for 941 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.81473729 -514.815706805 -514.815706805 Force two-norm initial, final = 0.483265 3.20433e-12 Force max component initial, final = 0.426821 2.40208e-12 Final line search alpha, max atom move = 1 2.40208e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94866 | 0.94866 | 0.94866 | 0.0 | 86.09 Neigh | 0.026957 | 0.026957 | 0.026957 | 0.0 | 2.45 Comm | 0.031592 | 0.031592 | 0.031592 | 0.0 | 2.87 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.09 Other | | 0.09357 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732592 -514.86025 -514.86025 -143.07901 288.36534 3.9552399 -721.55762 -514.86025 0 1732600 -514.8616 -514.8616 -7.4421884 -40.981931 33.734186 -15.07882 -514.8616 0 1732700 -514.86202 -514.86202 0.50913316 23.442556 -18.049491 -3.8656656 -514.86202 0 1732800 -514.86203 -514.86203 0.46779126 0.7212982 0.13291775 0.54915784 -514.86203 0 1732900 -514.86203 -514.86203 0.21686039 0.17204546 0.19758887 0.28094685 -514.86203 0 1733000 -514.86203 -514.86203 -0.11431715 -0.11072339 0.10955067 -0.34177873 -514.86203 0 1733100 -514.86203 -514.86203 -0.0070902152 -0.049885729 0.025323515 0.0032915686 -514.86203 0 1733200 -514.86203 -514.86203 -0.00078597785 -0.0002647078 -0.0019129351 -0.00018029065 -514.86203 0 1733269 -514.86203 -514.86203 5.787719e-05 0.00012309754 0.00035869479 -0.00030816076 -514.86203 0 Loop time of 0.835302 on 1 procs for 677 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.860245008 -514.862030184 -514.862030184 Force two-norm initial, final = 0.64587 4.36777e-07 Force max component initial, final = 0.571719 2.84181e-07 Final line search alpha, max atom move = 1 2.84181e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70049 | 0.70049 | 0.70049 | 0.0 | 83.86 Neigh | 0.040289 | 0.040289 | 0.040289 | 0.0 | 4.82 Comm | 0.02468 | 0.02468 | 0.02468 | 0.0 | 2.95 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.09 Other | | 0.06899 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733269 -514.91731 -514.91731 -147.33237 383.88638 24.234006 -850.11748 -514.91731 0 1733300 -514.91992 -514.91992 34.169684 141.32662 43.281243 -82.098814 -514.91992 0 1733400 -514.92009 -514.92009 7.4682331 -2.1874114 0.9170667 23.675044 -514.92009 0 1733500 -514.9201 -514.9201 0.76312559 1.3464523 1.4951183 -0.55219378 -514.9201 0 1733600 -514.9201 -514.9201 0.95056496 0.98112958 1.1689376 0.70162772 -514.9201 0 1733700 -514.9201 -514.9201 0.0030548378 0.005293078 0.0078956201 -0.0040241848 -514.9201 0 1733800 -514.9201 -514.9201 0.00025380819 0.00062566101 -0.0011100202 0.0012457838 -514.9201 0 1733900 -514.9201 -514.9201 1.4934303e-05 -7.9250343e-06 1.7733982e-05 3.4993963e-05 -514.9201 0 1734000 -514.9201 -514.9201 3.2190903e-07 -2.023204e-06 -6.8591058e-07 3.6748417e-06 -514.9201 0 1734043 -514.9201 -514.9201 -4.8193109e-09 1.3677673e-07 -4.0057305e-09 -1.4722894e-07 -514.9201 0 Loop time of 0.909684 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.917307266 -514.920100784 -514.920100784 Force two-norm initial, final = 0.777366 2.41196e-10 Force max component initial, final = 0.673493 1.16651e-10 Final line search alpha, max atom move = 1 1.16651e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75709 | 0.75709 | 0.75709 | 0.0 | 83.23 Neigh | 0.051898 | 0.051898 | 0.051898 | 0.0 | 5.71 Comm | 0.026812 | 0.026812 | 0.026812 | 0.0 | 2.95 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.08 Other | | 0.07298 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734043 -514.98731 -514.98731 -286.80965 272.00138 32.684821 -1165.1152 -514.98731 0 1734100 -514.99184 -514.99184 -5.1211371 -8.996203 -4.563364 -1.8038442 -514.99184 0 1734200 -514.99198 -514.99198 -2.634748 -2.6849548 5.3579416 -10.577231 -514.99198 0 1734300 -514.99199 -514.99199 -5.04055 -6.8977702 -5.1252878 -3.0985921 -514.99199 0 1734400 -514.99199 -514.99199 -0.12988609 4.5458144 -3.186117 -1.7493557 -514.99199 0 1734500 -514.99199 -514.99199 -0.016993421 -0.0059489731 -0.036307944 -0.0087233458 -514.99199 0 1734600 -514.99199 -514.99199 -0.00079326332 0.00064853043 -0.0027466204 -0.00028170002 -514.99199 0 1734700 -514.99199 -514.99199 1.5354374e-05 -0.00042821782 0.0017733071 -0.0012990261 -514.99199 0 1734800 -514.99199 -514.99199 -7.4938688e-08 2.7329717e-06 -3.1720066e-06 2.1421884e-07 -514.99199 0 1734884 -514.99199 -514.99199 3.3191631e-08 1.3218434e-07 -2.8482948e-08 -4.1265017e-09 -514.99199 0 Loop time of 0.990934 on 1 procs for 841 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.987305231 -514.991988215 -514.991988215 Force two-norm initial, final = 0.992822 1.07548e-10 Force max component initial, final = 0.922894 1.04662e-10 Final line search alpha, max atom move = 1 1.04662e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83635 | 0.83635 | 0.83635 | 0.0 | 84.40 Neigh | 0.044205 | 0.044205 | 0.044205 | 0.0 | 4.46 Comm | 0.02862 | 0.02862 | 0.02862 | 0.0 | 2.89 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.08 Other | | 0.08076 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734884 -515.07446 -515.07446 -445.95681 120.95687 45.000739 -1503.828 -515.07446 0 1734900 -515.08026 -515.08026 46.395706 185.49217 -318.82361 272.51856 -515.08026 0 1735000 -515.08149 -515.08149 -9.8617218 -32.918514 8.0570231 -4.7236747 -515.08149 0 1735100 -515.08153 -515.08153 -0.8425258 -2.3395081 1.0082059 -1.1962752 -515.08153 0 1735200 -515.08153 -515.08153 -0.11931702 0.86519347 0.49110822 -1.7142527 -515.08153 0 1735300 -515.08153 -515.08153 0.10780777 0.2531282 -0.21827651 0.28857164 -515.08153 0 1735400 -515.08153 -515.08153 0.010030257 0.059003869 -0.017741628 -0.011171471 -515.08153 0 1735500 -515.08153 -515.08153 -0.030892775 -0.010602797 -0.049781087 -0.03229444 -515.08153 0 1735600 -515.08153 -515.08153 0.00033178805 -0.0001477195 0.00062561149 0.00051747216 -515.08153 0 1735700 -515.08153 -515.08153 -6.8436749e-06 -2.8727618e-05 2.0108709e-05 -1.1912115e-05 -515.08153 0 1735765 -515.08153 -515.08153 -3.46469e-09 1.3205948e-07 -7.5619813e-07 6.1374458e-07 -515.08153 0 Loop time of 1.05581 on 1 procs for 881 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.074456462 -515.081532058 -515.081532058 Force two-norm initial, final = 1.24468 7.8175e-10 Force max component initial, final = 1.19084 5.98538e-10 Final line search alpha, max atom move = 1 5.98538e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87344 | 0.87344 | 0.87344 | 0.0 | 82.73 Neigh | 0.064552 | 0.064552 | 0.064552 | 0.0 | 6.11 Comm | 0.031667 | 0.031667 | 0.031667 | 0.0 | 3.00 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.09 Other | | 0.08506 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735765 -515.1831 -515.1831 -571.75396 -89.995366 69.497432 -1694.764 -515.1831 0 1735800 -515.19149 -515.19149 -69.282887 -1.877483 -236.95343 30.982249 -515.19149 0 1735900 -515.19223 -515.19223 4.7554176 5.8093311 0.14757292 8.3093488 -515.19223 0 1736000 -515.19223 -515.19223 -0.40424508 -0.26192224 -0.56983103 -0.38098197 -515.19223 0 1736100 -515.19223 -515.19223 -0.03070114 0.015294613 -0.11363094 0.0062329083 -515.19223 0 1736200 -515.19223 -515.19223 0.0004675201 0.00034965828 0.00045993919 0.00059296283 -515.19223 0 1736300 -515.19223 -515.19223 -2.8509129e-08 4.1019268e-08 -8.457406e-08 -4.1972596e-08 -515.19223 0 1736400 -515.19223 -515.19223 1.3467091e-08 5.4805667e-09 1.7170545e-08 1.7750162e-08 -515.19223 0 1736468 -515.19223 -515.19223 3.6765297e-09 1.3961433e-09 6.4429397e-09 3.190506e-09 -515.19223 0 Loop time of 0.823662 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.183097208 -515.192232272 -515.192232272 Force two-norm initial, final = 1.40173 6.30918e-12 Force max component initial, final = 1.34145 5.09683e-12 Final line search alpha, max atom move = 1 5.09683e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70036 | 0.70036 | 0.70036 | 0.0 | 85.03 Neigh | 0.03325 | 0.03325 | 0.03325 | 0.0 | 4.04 Comm | 0.023507 | 0.023507 | 0.023507 | 0.0 | 2.85 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.09 Other | | 0.06566 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818 ave 4818 max 4818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736468 -515.31186 -515.31186 -508.41817 69.095164 122.23269 -1716.5824 -515.31186 0 1736500 -515.32063 -515.32063 -35.564192 44.799201 -15.294654 -136.19712 -515.32063 0 1736600 -515.32163 -515.32163 -78.900722 -53.499355 -139.55118 -43.65163 -515.32163 0 1736700 -515.3217 -515.3217 5.6412808 8.5162266 1.3220408 7.0855751 -515.3217 0 1736800 -515.3217 -515.3217 -0.12017407 -0.32362444 0.8732277 -0.91012546 -515.3217 0 1736900 -515.3217 -515.3217 -0.018830243 -0.051414089 0.0050481117 -0.010124752 -515.3217 0 1737000 -515.3217 -515.3217 -0.01603108 -0.12791629 0.067220751 0.012602296 -515.3217 0 1737100 -515.3217 -515.3217 4.5187491e-05 0.0066084771 0.0039058382 -0.010378753 -515.3217 0 1737200 -515.3217 -515.3217 4.6990128e-05 -0.0009552309 0.00099016111 0.00010604018 -515.3217 0 1737300 -515.3217 -515.3217 1.6720543e-07 -6.4371025e-08 4.1136903e-07 1.5461827e-07 -515.3217 0 1737320 -515.3217 -515.3217 1.9934454e-07 2.7926324e-07 2.5672735e-07 6.2043042e-08 -515.3217 0 Loop time of 1.07933 on 1 procs for 852 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.311855117 -515.321702724 -515.321702724 Force two-norm initial, final = 1.42608 3.04405e-10 Force max component initial, final = 1.35802 2.20809e-10 Final line search alpha, max atom move = 1 2.20809e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86795 | 0.86795 | 0.86795 | 0.0 | 80.42 Neigh | 0.09365 | 0.09365 | 0.09365 | 0.0 | 8.68 Comm | 0.033007 | 0.033007 | 0.033007 | 0.0 | 3.06 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.08 Other | | 0.08365 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 176 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737320 -515.45319 -515.45319 -411.2326 218.94731 210.48692 -1663.132 -515.45319 0 1737400 -515.46279 -515.46279 14.210271 6.6620026 17.553628 18.415181 -515.46279 0 1737500 -515.46299 -515.46299 1.6590671 2.6815123 4.6843321 -2.3886431 -515.46299 0 1737600 -515.463 -515.463 1.0564933 3.3035136 1.201518 -1.3355518 -515.463 0 1737700 -515.463 -515.463 0.38771672 0.46676903 0.39304296 0.30333818 -515.463 0 1737800 -515.463 -515.463 -0.00023085433 -0.00077087064 -0.0017583773 0.0018366849 -515.463 0 1737900 -515.463 -515.463 -2.5315233e-05 -1.3983762e-05 -3.671507e-05 -2.5246868e-05 -515.463 0 1738000 -515.463 -515.463 -4.5669204e-09 1.4655142e-08 1.7537604e-08 -4.5893508e-08 -515.463 0 1738100 -515.463 -515.463 -1.1447647e-08 -4.9951461e-09 -1.4921918e-08 -1.4425876e-08 -515.463 0 1738162 -515.463 -515.463 1.2333274e-08 -6.2017085e-09 2.9026205e-08 1.4175325e-08 -515.463 0 Loop time of 1.04932 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.453192151 -515.46300064 -515.46300064 Force two-norm initial, final = 1.4036 2.60793e-11 Force max component initial, final = 1.31512 2.29423e-11 Final line search alpha, max atom move = 1 2.29423e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85695 | 0.85695 | 0.85695 | 0.0 | 81.67 Neigh | 0.076936 | 0.076936 | 0.076936 | 0.0 | 7.33 Comm | 0.031557 | 0.031557 | 0.031557 | 0.0 | 3.01 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.09 Other | | 0.0828 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4810 ave 4810 max 4810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 Neighbor list builds = 140 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738162 -515.5993 -515.5993 -395.12251 250.69308 129.56603 -1565.6266 -515.5993 0 1738200 -515.60789 -515.60789 5.6318711 15.978756 64.912127 -63.99527 -515.60789 0 1738300 -515.60862 -515.60862 -13.687899 -33.438694 -4.3173359 -3.3076679 -515.60862 0 1738400 -515.60862 -515.60862 -0.029998367 2.2332249 -2.384602 0.061382006 -515.60862 0 1738500 -515.60862 -515.60862 1.4652081 0.36384546 2.7554476 1.2763314 -515.60862 0 1738600 -515.60862 -515.60862 0.34232397 0.23678687 0.49086297 0.29932206 -515.60862 0 1738687 -515.60862 -515.60862 -0.043214414 -0.051785625 -0.052775327 -0.025082289 -515.60862 0 Loop time of 0.659534 on 1 procs for 525 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.599302628 -515.608621562 -515.608621562 Force two-norm initial, final = 1.32648 7.7107e-05 Force max component initial, final = 1.23755 4.17006e-05 Final line search alpha, max atom move = 1 4.17006e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5258 | 0.5258 | 0.5258 | 0.0 | 79.72 Neigh | 0.061754 | 0.061754 | 0.061754 | 0.0 | 9.36 Comm | 0.020408 | 0.020408 | 0.020408 | 0.0 | 3.09 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.08 Other | | 0.05092 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25106 ave 25106 max 25106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25106 Ave neighs/atom = 216.431 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738687 -515.74272 -515.74272 -278.21384 325.42624 192.25989 -1352.3277 -515.74272 0 1738700 -515.74887 -515.74887 -283.29874 -417.91728 -107.34426 -324.63468 -515.74887 0 1738800 -515.75029 -515.75029 5.2587571 17.654373 -17.46469 15.586588 -515.75029 0 1738900 -515.7503 -515.7503 3.0315364 10.024711 6.5664191 -7.4965204 -515.7503 0 1739000 -515.7503 -515.7503 -0.046085535 -0.20999908 0.57519593 -0.50345346 -515.7503 0 1739100 -515.7503 -515.7503 0.00016023944 0.0022623885 -0.00024128754 -0.0015403826 -515.7503 0 1739200 -515.7503 -515.7503 4.8064151e-05 0.00051778498 7.3903226e-05 -0.00044749575 -515.7503 0 1739213 -515.7503 -515.7503 -1.8428446e-06 7.8125098e-06 3.8688261e-06 -1.720987e-05 -515.7503 0 Loop time of 0.669318 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.742719844 -515.750303958 -515.750303958 Force two-norm initial, final = 1.17483 2.71315e-08 Force max component initial, final = 1.06856 1.36019e-08 Final line search alpha, max atom move = 1 1.36019e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54695 | 0.54695 | 0.54695 | 0.0 | 81.72 Neigh | 0.049302 | 0.049302 | 0.049302 | 0.0 | 7.37 Comm | 0.019838 | 0.019838 | 0.019838 | 0.0 | 2.96 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.08 Other | | 0.05259 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25126 Ave neighs/atom = 216.603 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739213 -515.87188 -515.87188 -245.47839 173.47061 292.84993 -1202.7557 -515.87188 0 1739300 -515.87738 -515.87738 -20.750443 -16.291777 -21.60787 -24.351681 -515.87738 0 1739400 -515.87744 -515.87744 -0.18158423 0.2146653 -0.37247637 -0.38694162 -515.87744 0 1739500 -515.87744 -515.87744 -0.058674556 -0.33681798 -0.096960182 0.25775449 -515.87744 0 1739600 -515.87744 -515.87744 -0.0023601438 0.0008755086 -0.026389581 0.018433641 -515.87744 0 1739700 -515.87744 -515.87744 -0.028613252 -0.038035196 -0.012296982 -0.035507576 -515.87744 0 1739748 -515.87744 -515.87744 -0.0030714437 0.0015251301 -0.0075783116 -0.0031611497 -515.87744 0 Loop time of 0.69027 on 1 procs for 535 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.871875786 -515.87743775 -515.87743775 Force two-norm initial, final = 1.04171 6.6384e-06 Force max component initial, final = 0.950123 5.98477e-06 Final line search alpha, max atom move = 1 5.98477e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55963 | 0.55963 | 0.55963 | 0.0 | 81.07 Neigh | 0.055082 | 0.055082 | 0.055082 | 0.0 | 7.98 Comm | 0.020907 | 0.020907 | 0.020907 | 0.0 | 3.03 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.08 Other | | 0.05398 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806 ave 4806 max 4806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25153 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25153 Ave neighs/atom = 216.836 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739748 -515.97507 -515.97507 -269.20663 -175.60523 357.41368 -989.42834 -515.97507 0 1739800 -515.97834 -515.97834 -41.07411 4.2352218 -50.016517 -77.441036 -515.97834 0 1739900 -515.9785 -515.9785 -8.1496455 -34.016329 2.7400065 6.8273858 -515.9785 0 1740000 -515.97851 -515.97851 3.4803613 6.2498408 4.4919893 -0.30074629 -515.97851 0 1740100 -515.97851 -515.97851 -1.3146472 -0.044589771 -2.3172386 -1.5821132 -515.97851 0 1740200 -515.97851 -515.97851 -0.060384453 -0.080532646 -0.013399867 -0.087220845 -515.97851 0 1740300 -515.97851 -515.97851 0.0055995017 -0.0012188489 0.0091087824 0.0089085714 -515.97851 0 1740400 -515.97851 -515.97851 -0.0017883425 -0.0015772531 -0.0019531751 -0.0018345995 -515.97851 0 1740500 -515.97851 -515.97851 4.4062921e-06 4.7441708e-06 4.7699335e-06 3.7047721e-06 -515.97851 0 1740600 -515.97851 -515.97851 -1.4949994e-08 -1.110568e-08 4.476847e-09 -3.822115e-08 -515.97851 0 1740627 -515.97851 -515.97851 1.4527542e-08 4.4615708e-08 2.548451e-09 -3.5815325e-09 -515.97851 0 Loop time of 1.0763 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.975074566 -515.978512236 -515.978512236 Force two-norm initial, final = 0.881805 4.10054e-11 Force max component initial, final = 0.781455 3.5232e-11 Final line search alpha, max atom move = 1 3.5232e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88588 | 0.88588 | 0.88588 | 0.0 | 82.31 Neigh | 0.073781 | 0.073781 | 0.073781 | 0.0 | 6.86 Comm | 0.031911 | 0.031911 | 0.031911 | 0.0 | 2.96 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.08 Other | | 0.08367 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25141 ave 25141 max 25141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25141 Ave neighs/atom = 216.733 Neighbor list builds = 126 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740627 -516.04117 -516.04117 -279.77254 -546.36118 407.25833 -700.21476 -516.04117 0 1740700 -516.04285 -516.04285 29.084455 -7.9707265 51.65778 43.566311 -516.04285 0 1740800 -516.04287 -516.04287 2.3877652 1.7820364 3.3167106 2.0645487 -516.04287 0 1740900 -516.04287 -516.04287 -0.24000109 -0.5911267 0.18674021 -0.31561678 -516.04287 0 1741000 -516.04287 -516.04287 0.0024061548 -0.22291593 0.14145717 0.088677226 -516.04287 0 1741100 -516.04287 -516.04287 0.096659755 0.099643486 0.19308384 -0.002748065 -516.04287 0 1741120 -516.04287 -516.04287 0.048449238 0.038063633 0.080023395 0.027260687 -516.04287 0 Loop time of 0.583398 on 1 procs for 493 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.041167878 -516.042869766 -516.042869766 Force two-norm initial, final = 0.791449 8.03787e-05 Force max component initial, final = 0.552943 6.31666e-05 Final line search alpha, max atom move = 1 6.31666e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4845 | 0.4845 | 0.4845 | 0.0 | 83.05 Neigh | 0.035193 | 0.035193 | 0.035193 | 0.0 | 6.03 Comm | 0.017179 | 0.017179 | 0.017179 | 0.0 | 2.94 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.08 Other | | 0.04596 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741120 -516.06796 -516.06796 -98.471239 -524.5412 493.89109 -264.7636 -516.06796 0 1741200 -516.06832 -516.06832 -3.6646866 0.34962174 -4.4941914 -6.84949 -516.06832 0 1741300 -516.06833 -516.06833 -3.6600947 -1.0318504 -2.6207604 -7.3276731 -516.06833 0 1741400 -516.06833 -516.06833 -4.9149523 -1.572719 -4.118513 -9.053625 -516.06833 0 1741500 -516.06833 -516.06833 -0.91166093 1.0916915 -0.75998671 -3.0666876 -516.06833 0 1741600 -516.06833 -516.06833 -0.075423897 -0.15335889 0.1530474 -0.2259602 -516.06833 0 1741700 -516.06833 -516.06833 -0.037719954 -0.024819961 -0.1142422 0.025902297 -516.06833 0 1741800 -516.06833 -516.06833 0.048212927 0.041477765 0.060988394 0.042172621 -516.06833 0 1741900 -516.06833 -516.06833 -0.0033838824 -0.001925345 -0.0065664589 -0.0016598433 -516.06833 0 1742000 -516.06833 -516.06833 0.0025260435 0.00034310057 0.0052296187 0.0020054111 -516.06833 0 1742044 -516.06833 -516.06833 4.6956022e-05 5.6610526e-05 4.2711196e-05 4.1546344e-05 -516.06833 0 Loop time of 1.05569 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.067956789 -516.068331799 -516.068331799 Force two-norm initial, final = 0.610496 9.46422e-08 Force max component initial, final = 0.414151 4.47049e-08 Final line search alpha, max atom move = 1 4.47049e-08 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9224 | 0.9224 | 0.9224 | 0.0 | 87.37 Neigh | 0.013122 | 0.013122 | 0.013122 | 0.0 | 1.24 Comm | 0.029175 | 0.029175 | 0.029175 | 0.0 | 2.76 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.09 Other | | 0.08986 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742044 -516.05889 -516.05889 38.931263 -524.06265 542.23903 98.61741 -516.05889 0 1742100 -516.05906 -516.05906 -2.3748542 -2.563895 -1.8705425 -2.6901252 -516.05906 0 1742200 -516.05906 -516.05906 -0.51813105 -0.65769708 -0.44513996 -0.45155613 -516.05906 0 1742300 -516.05906 -516.05906 0.0073629793 0.018238457 0.12137094 -0.11752046 -516.05906 0 1742400 -516.05906 -516.05906 -0.0094139683 0.039935146 -0.09281353 0.024636479 -516.05906 0 1742500 -516.05906 -516.05906 0.0018590621 0.0016906962 0.0010265933 0.0028598969 -516.05906 0 1742600 -516.05906 -516.05906 1.4303201e-05 -2.604154e-05 -8.2958908e-05 0.00015191005 -516.05906 0 1742700 -516.05906 -516.05906 6.3093874e-09 1.2146542e-08 -7.1711361e-09 1.3952756e-08 -516.05906 0 1742800 -516.05906 -516.05906 -4.5477807e-09 -5.3399892e-09 -4.9568397e-09 -3.3465132e-09 -516.05906 0 1742881 -516.05906 -516.05906 -2.5740578e-09 1.364188e-10 -2.4434802e-09 -5.415112e-09 -516.05906 0 Loop time of 0.958173 on 1 procs for 837 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.058893299 -516.059064968 -516.059064968 Force two-norm initial, final = 0.601447 5.03698e-12 Force max component initial, final = 0.4281 4.27522e-12 Final line search alpha, max atom move = 1 4.27522e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84011 | 0.84011 | 0.84011 | 0.0 | 87.68 Neigh | 0.010779 | 0.010779 | 0.010779 | 0.0 | 1.12 Comm | 0.026182 | 0.026182 | 0.026182 | 0.0 | 2.73 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.08 Other | | 0.08014 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25125 ave 25125 max 25125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25125 Ave neighs/atom = 216.595 Neighbor list builds = 22 Dangerous builds = 11 All done Total wall time: 0:40:47 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 2 1 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.71005 -514.71005 4539.9792 -1720.3504 -1720.3504 17060.638 -514.71005 0 100 -515.52678 -515.52678 20.419582 -29.680723 65.89011 25.049358 -515.52678 0 200 -515.53892 -515.53892 7.025265 14.194487 -3.7398701 10.621178 -515.53892 0 300 -515.54007 -515.54007 5.3882213 23.073538 -15.512727 8.603853 -515.54007 0 400 -515.54015 -515.54015 -3.7719998 5.9218338 -8.2291142 -9.0087191 -515.54015 0 500 -515.75568 -515.75568 -273.01063 1608.4663 -3469.1362 1041.6381 -515.75568 0 600 -515.95366 -515.95366 -602.93806 -695.02701 -142.23173 -971.55542 -515.95366 0 700 -516.0265 -516.0265 320.55466 -95.262816 517.24559 539.6812 -516.0265 0 800 -516.05196 -516.05196 -112.85824 -242.34158 177.0228 -273.25592 -516.05196 0 900 -516.06346 -516.06346 -51.944406 -37.069087 -29.901496 -88.862635 -516.06346 0 1000 -516.07274 -516.07274 -466.23472 -495.89318 -494.53613 -408.27484 -516.07274 0 1100 -516.07578 -516.07578 -11.470453 -30.696423 -7.2573671 3.5424306 -516.07578 0 1200 -516.07692 -516.07692 103.69203 84.517071 105.8255 120.7335 -516.07692 0 1300 -516.07804 -516.07804 -42.917429 -88.143855 135.09347 -175.7019 -516.07804 0 1400 -516.07925 -516.07925 -14.435416 -13.176259 21.124523 -51.254512 -516.07925 0 1500 -516.07975 -516.07975 -51.507857 -57.705637 7.4920909 -104.31003 -516.07975 0 1600 -516.08006 -516.08006 -12.878249 -20.249343 16.49657 -34.881974 -516.08006 0 1700 -516.08011 -516.08011 -1.0396802 -0.42132065 -2.0567956 -0.64092435 -516.08011 0 1800 -516.08012 -516.08012 4.1892318 10.03896 -4.9955158 7.5242509 -516.08012 0 1900 -516.08013 -516.08013 -0.34693012 0.091176913 -0.47733225 -0.65463502 -516.08013 0 2000 -516.08013 -516.08013 -1.1464644 2.7868271 -1.9837139 -4.2425064 -516.08013 0 2100 -516.08013 -516.08013 0.19516493 1.2688332 0.34691301 -1.0302515 -516.08013 0 2200 -516.08013 -516.08013 0.74410927 0.92573578 0.63818181 0.66841023 -516.08013 0 2300 -516.08013 -516.08013 0.12428676 0.2604609 -0.14154742 0.2539468 -516.08013 0 2400 -516.08013 -516.08013 0.58218586 0.70850689 0.85451524 0.18353546 -516.08013 0 2500 -516.08013 -516.08013 -0.023363865 -0.024059351 -0.022654881 -0.023377364 -516.08013 0 2598 -516.08013 -516.08013 0.0009671684 -0.0027568408 -0.0005398679 0.0061982139 -516.08013 0 Loop time of 3.50458 on 1 procs for 2598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.710047928 -516.080131351 -516.080131351 Force two-norm initial, final = 15.1942 1.0115e-05 Force max component initial, final = 13.4682 4.89342e-06 Final line search alpha, max atom move = 1 4.89342e-06 Iterations, force evaluations = 2598 5193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.568 | 2.568 | 2.568 | 0.0 | 73.27 Neigh | 0.56568 | 0.56568 | 0.56568 | 0.0 | 16.14 Comm | 0.11926 | 0.11926 | 0.11926 | 0.0 | 3.40 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2512 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4835 ave 4835 max 4835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 1039 Dangerous builds = 611 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2598 -514.62443 -514.62443 4613.8495 2891.884 -6337.6121 17287.277 -514.62443 0 2600 -514.71507 -514.71507 3183.6535 4541.6153 7348.7454 -2339.4003 -514.71507 0 2700 -515.43675 -515.43675 -95.005586 36.689355 -234.75107 -86.955038 -515.43675 0 2800 -515.82666 -515.82666 -509.93094 -1984.6042 -165.56381 620.37516 -515.82666 0 2900 -516.02703 -516.02703 2101.9309 5293.2176 -114.01357 1126.5888 -516.02703 0 3000 -516.06295 -516.06295 158.76356 74.521358 366.36501 35.404317 -516.06295 0 3100 -516.06676 -516.06676 -78.043385 -78.731368 -62.412102 -92.986684 -516.06676 0 3200 -516.06832 -516.06832 11.91083 -6.1730215 -51.235619 93.141131 -516.06832 0 3300 -516.06876 -516.06876 -61.169393 -56.79089 -58.328484 -68.388806 -516.06876 0 3400 -516.06904 -516.06904 -3.8371574 -6.4790542 5.1120628 -10.144481 -516.06904 0 3500 -516.06905 -516.06905 -0.21676149 0.045855444 -0.18848743 -0.50765248 -516.06905 0 3600 -516.06905 -516.06905 -0.51653065 -0.8785621 -1.8780224 1.2069925 -516.06905 0 3700 -516.06905 -516.06905 -0.023719997 0.15749999 -0.4066116 0.17795161 -516.06905 0 3800 -516.06905 -516.06905 -0.065065219 -0.69924672 0.52356167 -0.019510608 -516.06905 0 3900 -516.06905 -516.06905 0.17517135 0.17525405 0.20023162 0.15002837 -516.06905 0 4000 -516.06905 -516.06905 -0.1399591 -0.11430856 -0.25732961 -0.04823914 -516.06905 0 4096 -516.06905 -516.06905 -0.034035357 -0.02917609 -0.0071755935 -0.065754389 -516.06905 0 Loop time of 1.90025 on 1 procs for 1498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.624427488 -516.069053134 -516.069053134 Force two-norm initial, final = 16.1676 7.04282e-05 Force max component initial, final = 13.6483 5.19126e-05 Final line search alpha, max atom move = 1 5.19126e-05 Iterations, force evaluations = 1498 2994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4464 | 1.4464 | 1.4464 | 0.0 | 76.12 Neigh | 0.2512 | 0.2512 | 0.2512 | 0.0 | 13.22 Comm | 0.06228 | 0.06228 | 0.06228 | 0.0 | 3.28 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.14 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 469 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4096 -516.0686 -516.0686 1.8394275 -86.737609 87.636591 4.6193004 -516.0686 0 4100 -516.06861 -516.06861 17.351725 7.0642233 30.54575 14.445202 -516.06861 0 4200 -516.06861 -516.06861 -0.24383739 -0.064649305 -0.20314399 -0.46371889 -516.06861 0 4300 -516.06861 -516.06861 7.8692277e-05 -0.0023991153 -0.003821812 0.0064570041 -516.06861 0 4348 -516.06861 -516.06861 0.00088883202 0.0006396081 -0.0010860692 0.0031129572 -516.06861 0 Loop time of 0.305768 on 1 procs for 252 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.068604974 -516.068608939 -516.068608939 Force two-norm initial, final = 0.0975141 2.99589e-06 Force max component initial, final = 0.0691894 2.45769e-06 Final line search alpha, max atom move = 1 2.45769e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26966 | 0.26966 | 0.26966 | 0.0 | 88.19 Neigh | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.30 Comm | 0.0083003 | 0.0083003 | 0.0083003 | 0.0 | 2.71 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.10 Other | | 0.02652 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4348 -516.06729 -516.06729 5.3621852 -86.089346 88.439921 13.735981 -516.06729 0 4400 -516.0673 -516.0673 -0.39407755 0.034512204 -0.66545428 -0.55129058 -516.0673 0 4500 -516.0673 -516.0673 0.0058300938 0.015094231 -0.0081028111 0.010498861 -516.0673 0 4600 -516.0673 -516.0673 -0.0038078775 -0.0049471656 -0.0032327189 -0.003243748 -516.0673 0 4607 -516.0673 -516.0673 -9.2213117e-05 -1.9471687e-05 -0.00035413783 9.6970171e-05 -516.0673 0 Loop time of 0.306027 on 1 procs for 259 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.067294976 -516.067299397 -516.067299397 Force two-norm initial, final = 0.0981882 5.36008e-07 Force max component initial, final = 0.0698237 2.79582e-07 Final line search alpha, max atom move = 1 2.79582e-07 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26892 | 0.26892 | 0.26892 | 0.0 | 87.88 Neigh | 0.0018799 | 0.0018799 | 0.0018799 | 0.0 | 0.61 Comm | 0.008462 | 0.008462 | 0.008462 | 0.0 | 2.77 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.09 Other | | 0.02643 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4607 -516.06515 -516.06515 8.7489738 -85.264457 89.096446 22.414933 -516.06515 0 4700 -516.06516 -516.06516 0.36998935 0.5799957 0.40659956 0.12337278 -516.06516 0 4800 -516.06516 -516.06516 0.00013988341 -0.0037072473 0.0028263648 0.0013005327 -516.06516 0 4900 -516.06516 -516.06516 -4.1686135e-06 6.9628553e-06 -1.1067813e-05 -8.400883e-06 -516.06516 0 5000 -516.06516 -516.06516 1.8750512e-08 -1.6273422e-07 2.0327156e-07 1.5714202e-08 -516.06516 0 5093 -516.06516 -516.06516 -5.5713401e-09 -2.9840064e-09 -7.0280457e-09 -6.7019681e-09 -516.06516 0 Loop time of 0.568385 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.065154037 -516.065159366 -516.065159366 Force two-norm initial, final = 0.0991961 8.75808e-12 Force max component initial, final = 0.0703422 5.54848e-12 Final line search alpha, max atom move = 1 5.54848e-12 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50309 | 0.50309 | 0.50309 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015469 | 0.015469 | 0.015469 | 0.0 | 2.72 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.09 Other | | 0.04923 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5093 -516.06222 -516.06222 12.032576 -84.230288 89.612776 30.715239 -516.06222 0 5100 -516.06222 -516.06222 -1.694624 -1.7428248 -1.2884695 -2.0525776 -516.06222 0 5200 -516.06223 -516.06223 0.058379667 0.11801056 -0.45243202 0.50956045 -516.06223 0 5300 -516.06223 -516.06223 0.015645787 -0.12243891 0.055049567 0.11432671 -516.06223 0 5400 -516.06223 -516.06223 0.00018173542 -0.00021586331 -0.0016709057 0.0024319753 -516.06223 0 5500 -516.06223 -516.06223 -1.9729641e-08 1.2522734e-07 -1.5314016e-07 -3.1276108e-08 -516.06223 0 5600 -516.06223 -516.06223 -3.682634e-08 -6.2824169e-08 -2.2856086e-08 -2.4798765e-08 -516.06223 0 5700 -516.06223 -516.06223 -1.0327068e-09 -8.210965e-08 1.9975635e-08 5.9035894e-08 -516.06223 0 5800 -516.06223 -516.06223 -3.235125e-09 9.027707e-09 -2.061524e-08 1.882158e-09 -516.06223 0 5824 -516.06223 -516.06223 -1.1220893e-09 -4.7584985e-09 1.2092511e-10 1.2713056e-09 -516.06223 0 Loop time of 0.808544 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.062219046 -516.062225665 -516.062225665 Force two-norm initial, final = 0.100449 5.07635e-12 Force max component initial, final = 0.0707502 3.75707e-12 Final line search alpha, max atom move = 1 3.75707e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71758 | 0.71758 | 0.71758 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021976 | 0.021976 | 0.021976 | 0.0 | 2.72 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.09 Other | | 0.06809 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5824 -516.05853 -516.05853 15.208349 -82.986966 89.991144 38.62087 -516.05853 0 5900 -516.05854 -516.05854 -0.19848261 -0.14478181 -0.22576068 -0.22490535 -516.05854 0 6000 -516.05854 -516.05854 -0.12001032 -0.26941738 -0.20776678 0.11715319 -516.05854 0 6060 -516.05854 -516.05854 -0.11022676 -0.19595311 -0.1291472 -0.0055799566 -516.05854 0 Loop time of 0.268984 on 1 procs for 236 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.058528571 -516.058536795 -516.058536795 Force two-norm initial, final = 0.101872 0.000201145 Force max component initial, final = 0.0710494 0.000154716 Final line search alpha, max atom move = 1 0.000154716 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23712 | 0.23712 | 0.23712 | 0.0 | 88.15 Neigh | 0.0021687 | 0.0021687 | 0.0021687 | 0.0 | 0.81 Comm | 0.0072079 | 0.0072079 | 0.0072079 | 0.0 | 2.68 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.09 Other | | 0.0222 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6060 -516.05412 -516.05412 18.163407 -81.731075 90.105868 46.115428 -516.05412 0 6100 -516.05413 -516.05413 0.96067195 0.19168838 5.2187894 -2.5284619 -516.05413 0 6200 -516.05413 -516.05413 0.019212395 0.078817075 -0.078218534 0.057038644 -516.05413 0 6300 -516.05413 -516.05413 0.014162473 0.0054915536 0.019922562 0.017073302 -516.05413 0 6400 -516.05413 -516.05413 0.0029195866 0.0025016092 0.0049258977 0.0013312531 -516.05413 0 6430 -516.05413 -516.05413 -2.3052865e-05 -2.7840143e-05 0.00024765282 -0.00028897128 -516.05413 0 Loop time of 0.433112 on 1 procs for 370 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.054122581 -516.05413267 -516.05413267 Force two-norm initial, final = 0.103423 3.27619e-07 Force max component initial, final = 0.0711406 2.28148e-07 Final line search alpha, max atom move = 1 2.28148e-07 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38121 | 0.38121 | 0.38121 | 0.0 | 88.02 Neigh | 0.0030625 | 0.0030625 | 0.0030625 | 0.0 | 0.71 Comm | 0.01187 | 0.01187 | 0.01187 | 0.0 | 2.74 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.08 Other | | 0.03654 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6430 -516.04904 -516.04904 21.226237 -79.874985 90.346904 53.206791 -516.04904 0 6500 -516.04905 -516.04905 0.15759449 0.19331964 0.12593861 0.15352521 -516.04905 0 6600 -516.04905 -516.04905 -0.034525746 0.014420966 -0.051767293 -0.06623091 -516.04905 0 6700 -516.04905 -516.04905 0.020897699 0.019325973 0.037291252 0.0060758717 -516.04905 0 6800 -516.04905 -516.04905 -0.00049535492 -0.00098945914 -0.00094650912 0.00044990351 -516.04905 0 6900 -516.04905 -516.04905 3.0626786e-06 1.9487506e-06 4.1079497e-06 3.1313356e-06 -516.04905 0 7000 -516.04905 -516.04905 4.1142011e-08 1.9943441e-08 5.9435473e-08 4.404712e-08 -516.04905 0 7100 -516.04905 -516.04905 4.7243666e-09 5.9295383e-09 -2.4104497e-09 1.0654011e-08 -516.04905 0 7178 -516.04905 -516.04905 -5.0537845e-09 -4.6403654e-09 -1.0346024e-08 -1.7496372e-10 -516.04905 0 Loop time of 0.844727 on 1 procs for 748 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.049042202 -516.049054329 -516.049054329 Force two-norm initial, final = 0.104971 9.44916e-12 Force max component initial, final = 0.0713316 8.16827e-12 Final line search alpha, max atom move = 1 8.16827e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74617 | 0.74617 | 0.74617 | 0.0 | 88.33 Neigh | 0.0031352 | 0.0031352 | 0.0031352 | 0.0 | 0.37 Comm | 0.023074 | 0.023074 | 0.023074 | 0.0 | 2.73 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.08 Other | | 0.07151 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7178 -516.04333 -516.04333 24.064891 -78.00933 90.330835 59.873167 -516.04333 0 7200 -516.04334 -516.04334 1.4593814 3.6068545 0.23453617 0.53675338 -516.04334 0 7300 -516.04334 -516.04334 -0.3939656 -0.36827125 -0.26421985 -0.5494057 -516.04334 0 7400 -516.04334 -516.04334 -0.0023812283 -0.0016617996 -0.001500561 -0.0039813244 -516.04334 0 7430 -516.04334 -516.04334 0.003055225 0.0018318263 0.0028576493 0.0044761993 -516.04334 0 Loop time of 0.287368 on 1 procs for 252 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.043329395 -516.043343695 -516.043343695 Force two-norm initial, final = 0.106532 4.54823e-06 Force max component initial, final = 0.0713197 3.53412e-06 Final line search alpha, max atom move = 1 3.53412e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25416 | 0.25416 | 0.25416 | 0.0 | 88.44 Neigh | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.32 Comm | 0.0077591 | 0.0077591 | 0.0077591 | 0.0 | 2.70 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.09 Other | | 0.02417 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7430 -516.03703 -516.03703 26.791788 -75.938684 90.194244 66.119805 -516.03703 0 7500 -516.03704 -516.03704 -0.54173006 -0.78838167 -0.36961454 -0.46719398 -516.03704 0 7600 -516.03704 -516.03704 -0.46842965 -1.1099704 0.041737369 -0.33705588 -516.03704 0 7700 -516.03704 -516.03704 0.083660699 0.01094784 0.10359512 0.13643913 -516.03704 0 7800 -516.03704 -516.03704 -0.0015604372 -0.002555582 -0.010103044 0.0079773139 -516.03704 0 7900 -516.03704 -516.03704 -0.0007818992 -0.0010255573 -0.00057555831 -0.00074458202 -516.03704 0 8000 -516.03704 -516.03704 -3.4384049e-05 -0.00038904807 0.00033019937 -4.4303447e-05 -516.03704 0 8100 -516.03704 -516.03704 -6.0028764e-06 -9.2729679e-06 -1.5931508e-06 -7.1425104e-06 -516.03704 0 8200 -516.03704 -516.03704 1.4168441e-08 1.4397733e-08 1.2522224e-08 1.5585367e-08 -516.03704 0 8249 -516.03704 -516.03704 1.6638946e-08 3.807896e-09 3.1087874e-08 1.5021066e-08 -516.03704 0 Loop time of 0.931372 on 1 procs for 819 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.037026767 -516.037043314 -516.037043314 Force two-norm initial, final = 0.108041 3.18823e-11 Force max component initial, final = 0.0712128 2.45449e-11 Final line search alpha, max atom move = 1 2.45449e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82293 | 0.82293 | 0.82293 | 0.0 | 88.36 Neigh | 0.0043118 | 0.0043118 | 0.0043118 | 0.0 | 0.46 Comm | 0.025164 | 0.025164 | 0.025164 | 0.0 | 2.70 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.08 Other | | 0.07801 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8249 -516.03018 -516.03018 29.397623 -73.671601 89.932743 71.931726 -516.03018 0 8300 -516.0302 -516.0302 1.078528 0.70985608 1.8545324 0.67119551 -516.0302 0 8400 -516.0302 -516.0302 -0.0024276935 0.028386698 -0.018700338 -0.016969441 -516.0302 0 8500 -516.0302 -516.0302 -0.002388355 -0.0036503943 -0.0010641886 -0.0024504821 -516.0302 0 8562 -516.0302 -516.0302 -0.00017139135 -0.00029652439 -5.0325219e-05 -0.00016732444 -516.0302 0 Loop time of 0.376082 on 1 procs for 313 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.030177309 -516.030196122 -516.030196122 Force two-norm initial, final = 0.109454 2.72015e-07 Force max component initial, final = 0.0710074 2.34138e-07 Final line search alpha, max atom move = 1 2.34138e-07 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32904 | 0.32904 | 0.32904 | 0.0 | 87.49 Neigh | 0.004878 | 0.004878 | 0.004878 | 0.0 | 1.30 Comm | 0.010307 | 0.010307 | 0.010307 | 0.0 | 2.74 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.09 Other | | 0.03144 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8562 -516.02282 -516.02282 32.039523 -70.956556 89.708308 77.366819 -516.02282 0 8600 -516.02284 -516.02284 1.6716868 0.95797619 -0.32743326 4.3845176 -516.02284 0 8700 -516.02285 -516.02285 -0.0013112736 -0.26016723 -0.053834149 0.31006756 -516.02285 0 8800 -516.02285 -516.02285 -0.096984189 0.022889307 -0.12866188 -0.18517999 -516.02285 0 8900 -516.02285 -516.02285 0.057177861 0.05460831 0.035125527 0.081799746 -516.02285 0 9000 -516.02285 -516.02285 -7.5198969e-06 -5.5861718e-06 -6.2064595e-06 -1.0767059e-05 -516.02285 0 9100 -516.02285 -516.02285 -1.171852e-08 9.8767344e-10 -8.670196e-09 -2.7473039e-08 -516.02285 0 9200 -516.02285 -516.02285 -1.3791113e-09 9.9277926e-10 1.6137914e-09 -6.7439045e-09 -516.02285 0 9227 -516.02285 -516.02285 2.5044536e-09 -1.2157991e-08 2.9341746e-08 -9.6703941e-09 -516.02285 0 Loop time of 0.763014 on 1 procs for 665 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.022824036 -516.022845113 -516.022845113 Force two-norm initial, final = 0.110742 2.82553e-11 Force max component initial, final = 0.0708314 2.31671e-11 Final line search alpha, max atom move = 1 2.31671e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67269 | 0.67269 | 0.67269 | 0.0 | 88.16 Neigh | 0.0048001 | 0.0048001 | 0.0048001 | 0.0 | 0.63 Comm | 0.020903 | 0.020903 | 0.020903 | 0.0 | 2.74 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.09 Other | | 0.06381 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25131 ave 25131 max 25131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25131 Ave neighs/atom = 216.647 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9227 -516.01501 -516.01501 35.497589 -66.48123 90.313963 82.660033 -516.01501 0 9300 -516.01503 -516.01503 -1.0538712 -2.3023017 0.13234948 -0.99166133 -516.01503 0 9400 -516.01503 -516.01503 0.14950173 0.33792761 0.018621617 0.091955955 -516.01503 0 9500 -516.01503 -516.01503 0.047578418 0.14956349 0.24265655 -0.24948479 -516.01503 0 9600 -516.01503 -516.01503 -0.00033256031 -0.001106963 0.0024307517 -0.0023214697 -516.01503 0 9700 -516.01503 -516.01503 0.00014515077 0.00013878547 9.782033e-05 0.00019884651 -516.01503 0 9800 -516.01503 -516.01503 -9.7218736e-08 -1.1162677e-06 1.0153577e-06 -1.9074624e-07 -516.01503 0 9900 -516.01503 -516.01503 -9.6890143e-09 -2.7582399e-08 4.4849289e-08 -4.6333934e-08 -516.01503 0 10000 -516.01503 -516.01503 1.6024163e-09 4.8780291e-10 3.5960272e-09 7.2341878e-10 -516.01503 0 10100 -516.01503 -516.01503 -1.8002351e-09 -1.9743236e-09 -6.9417247e-09 3.5153431e-09 -516.01503 0 10200 -516.01503 -516.01503 -3.2285313e-09 -2.0714026e-09 -3.2816343e-09 -4.332557e-09 -516.01503 0 10220 -516.01503 -516.01503 -1.6881529e-10 -6.7986942e-10 -1.2359009e-09 1.4093245e-09 -516.01503 0 Loop time of 1.15071 on 1 procs for 993 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.015008136 -516.015031552 -516.015031552 Force two-norm initial, final = 0.111921 2.00228e-12 Force max component initial, final = 0.0713108 1.11278e-12 Final line search alpha, max atom move = 1 1.11278e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0182 | 1.0182 | 1.0182 | 0.0 | 88.48 Neigh | 0.0037162 | 0.0037162 | 0.0037162 | 0.0 | 0.32 Comm | 0.031047 | 0.031047 | 0.031047 | 0.0 | 2.70 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.08 Other | | 0.09668 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10220 -516.00676 -516.00676 41.460228 -57.424977 93.474358 88.331301 -516.00676 0 10300 -516.00679 -516.00679 -0.37249475 -0.25894662 -0.48627887 -0.37225875 -516.00679 0 10400 -516.00679 -516.00679 -0.014860327 -0.094622389 0.085770691 -0.035729283 -516.00679 0 10500 -516.00679 -516.00679 -0.0069750706 -0.0088384309 -0.008601485 -0.0034852958 -516.00679 0 10520 -516.00679 -516.00679 0.0049003789 0.00022315005 0.0047301465 0.00974784 -516.00679 0 Loop time of 0.338125 on 1 procs for 300 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.006763955 -516.006790067 -516.006790067 Force two-norm initial, final = 0.113366 8.62435e-06 Force max component initial, final = 0.0738077 7.69691e-06 Final line search alpha, max atom move = 1 7.69691e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29563 | 0.29563 | 0.29563 | 0.0 | 87.43 Neigh | 0.00493 | 0.00493 | 0.00493 | 0.0 | 1.46 Comm | 0.0091553 | 0.0091553 | 0.0091553 | 0.0 | 2.71 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.09 Other | | 0.02806 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10520 -515.99812 -515.99812 43.726116 -54.256593 92.921513 92.513429 -515.99812 0 10600 -515.99815 -515.99815 -0.67928263 -2.4859214 -0.25722746 0.70530094 -515.99815 0 10700 -515.99815 -515.99815 -0.10876087 0.051068026 0.11334431 -0.49069495 -515.99815 0 10800 -515.99815 -515.99815 -0.057252055 -0.0030993599 0.05171675 -0.22037355 -515.99815 0 10864 -515.99815 -515.99815 -0.0073613905 -0.022571973 -0.0044976167 0.0049854182 -515.99815 0 Loop time of 0.412904 on 1 procs for 344 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.998123911 -515.998152045 -515.998152045 Force two-norm initial, final = 0.11437 2.38635e-05 Force max component initial, final = 0.0733729 1.78244e-05 Final line search alpha, max atom move = 1 1.78244e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36231 | 0.36231 | 0.36231 | 0.0 | 87.75 Neigh | 0.003711 | 0.003711 | 0.003711 | 0.0 | 0.90 Comm | 0.011232 | 0.011232 | 0.011232 | 0.0 | 2.72 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.01 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.08 Other | | 0.03526 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25115 ave 25115 max 25115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25115 Ave neighs/atom = 216.509 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10864 -515.98914 -515.98914 40.682296 -59.603904 86.970954 94.679837 -515.98914 0 10900 -515.98917 -515.98917 2.1703734 5.8494255 6.1741685 -5.5124738 -515.98917 0 11000 -515.98917 -515.98917 0.017670468 0.0089065197 -0.062443241 0.10654812 -515.98917 0 11100 -515.98917 -515.98917 0.023565885 -0.023821518 -0.024073121 0.11859229 -515.98917 0 11200 -515.98917 -515.98917 0.0031726327 -0.0043895152 0.050945241 -0.037037827 -515.98917 0 11240 -515.98917 -515.98917 0.0033660534 0.019661937 0.011883647 -0.021447424 -515.98917 0 Loop time of 0.409387 on 1 procs for 376 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.989143278 -515.98917229 -515.98917229 Force two-norm initial, final = 0.114289 2.71045e-05 Force max component initial, final = 0.0747631 1.69357e-05 Final line search alpha, max atom move = 1 1.69357e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35605 | 0.35605 | 0.35605 | 0.0 | 86.97 Neigh | 0.0090711 | 0.0090711 | 0.0090711 | 0.0 | 2.22 Comm | 0.011361 | 0.011361 | 0.011361 | 0.0 | 2.78 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.09 Other | | 0.03248 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11240 -515.97987 -515.97987 45.311321 -52.009301 88.819806 99.12346 -515.97987 0 11300 -515.9799 -515.9799 1.8727451 2.1373187 1.2624255 2.2184911 -515.9799 0 11400 -515.9799 -515.9799 0.22836086 0.14732525 0.9265979 -0.38884056 -515.9799 0 11500 -515.9799 -515.9799 0.031593925 -0.0053314213 -0.047088101 0.1472013 -515.9799 0 11600 -515.9799 -515.9799 -0.010189222 0.0087300673 -0.012232383 -0.027065349 -515.9799 0 11700 -515.9799 -515.9799 6.4748847e-06 -8.2016995e-05 0.00010744001 -5.9983636e-06 -515.9799 0 11800 -515.9799 -515.9799 4.2615576e-08 4.4757984e-07 -3.6326099e-07 4.3527884e-08 -515.9799 0 11900 -515.9799 -515.9799 -1.0524283e-08 -2.3086665e-08 -2.6398176e-09 -5.8463663e-09 -515.9799 0 11991 -515.9799 -515.9799 7.837788e-09 1.9717089e-09 1.4254035e-08 7.2876205e-09 -515.9799 0 Loop time of 0.861252 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.979867579 -515.979898674 -515.979898674 Force two-norm initial, final = 0.1154 1.29489e-11 Force max component initial, final = 0.0782738 1.12558e-11 Final line search alpha, max atom move = 1 1.12558e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75915 | 0.75915 | 0.75915 | 0.0 | 88.14 Neigh | 0.0055215 | 0.0055215 | 0.0055215 | 0.0 | 0.64 Comm | 0.023407 | 0.023407 | 0.023407 | 0.0 | 2.72 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.08 Other | | 0.07229 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25130 ave 25130 max 25130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25130 Ave neighs/atom = 216.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11991 -515.97033 -515.97033 31.618274 -75.023881 71.882017 97.996685 -515.97033 0 12000 -515.97035 -515.97035 -9.4517275 23.1123 2.0146456 -53.482128 -515.97035 0 12100 -515.97036 -515.97036 -0.57051397 -0.14624486 -1.9770425 0.41174551 -515.97036 0 12200 -515.97036 -515.97036 -0.0768788 -0.20154567 -0.084157457 0.055066729 -515.97036 0 12300 -515.97036 -515.97036 -0.0030385655 -0.0012812564 -0.010084874 0.002250434 -515.97036 0 12400 -515.97036 -515.97036 2.9929757e-06 1.0444182e-05 -7.2339426e-05 7.0874171e-05 -515.97036 0 12411 -515.97036 -515.97036 -9.2901517e-09 -2.6215498e-07 -2.6833951e-07 5.0262403e-07 -515.97036 0 Loop time of 0.51466 on 1 procs for 420 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.970326964 -515.970357545 -515.970357545 Force two-norm initial, final = 0.115203 1.07604e-09 Force max component initial, final = 0.077386 3.96909e-10 Final line search alpha, max atom move = 1 3.96909e-10 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45043 | 0.45043 | 0.45043 | 0.0 | 87.52 Neigh | 0.006135 | 0.006135 | 0.006135 | 0.0 | 1.19 Comm | 0.014001 | 0.014001 | 0.014001 | 0.0 | 2.72 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.09 Other | | 0.04355 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12411 -515.96062 -515.96062 42.841494 -57.578 80.5684 105.53408 -515.96062 0 12500 -515.96066 -515.96066 3.1399286 4.9275615 6.8260636 -2.3338392 -515.96066 0 12600 -515.96066 -515.96066 0.076929989 1.2186661 -0.064015126 -0.923861 -515.96066 0 12700 -515.96066 -515.96066 -0.01981713 0.024801632 -0.02625929 -0.057993732 -515.96066 0 12800 -515.96066 -515.96066 0.00086644118 0.011304193 -0.00010742552 -0.0085974435 -515.96066 0 12900 -515.96066 -515.96066 -2.3614624e-05 -1.6092613e-05 -3.5897317e-05 -1.8853943e-05 -515.96066 0 13000 -515.96066 -515.96066 -3.7372054e-09 -6.2526719e-08 7.0603846e-08 -1.9288743e-08 -515.96066 0 13087 -515.96066 -515.96066 1.6635966e-09 2.3669419e-09 -1.147613e-09 3.771461e-09 -515.96066 0 Loop time of 0.785851 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.960622788 -515.960656006 -515.960656006 Force two-norm initial, final = 0.116935 4.65433e-12 Force max component initial, final = 0.08334 2.97829e-12 Final line search alpha, max atom move = 1 2.97829e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68418 | 0.68418 | 0.68418 | 0.0 | 87.06 Neigh | 0.014724 | 0.014724 | 0.014724 | 0.0 | 1.87 Comm | 0.021542 | 0.021542 | 0.021542 | 0.0 | 2.74 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.09 Other | | 0.06462 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25122 ave 25122 max 25122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25122 Ave neighs/atom = 216.569 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13087 -515.95076 -515.95076 38.107525 -72.244411 77.489732 109.07725 -515.95076 0 13100 -515.95078 -515.95078 -1.9202757 0.59091637 -2.0129181 -4.3388253 -515.95078 0 13200 -515.95079 -515.95079 -0.29634079 0.51736185 -1.1940837 -0.21230057 -515.95079 0 13300 -515.95079 -515.95079 -0.051572125 -0.24995255 -0.054362432 0.14959861 -515.95079 0 13395 -515.95079 -515.95079 0.007429634 -0.1888824 0.15577851 0.055392797 -515.95079 0 Loop time of 0.342166 on 1 procs for 308 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.950756833 -515.95079079 -515.95079079 Force two-norm initial, final = 0.122581 0.000208259 Force max component initial, final = 0.0861401 0.000149172 Final line search alpha, max atom move = 1 0.000149172 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29678 | 0.29678 | 0.29678 | 0.0 | 86.74 Neigh | 0.0088582 | 0.0088582 | 0.0088582 | 0.0 | 2.59 Comm | 0.0094254 | 0.0094254 | 0.0094254 | 0.0 | 2.75 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.08 Other | | 0.02674 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25114 ave 25114 max 25114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25114 Ave neighs/atom = 216.5 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13395 -515.94078 -515.94078 51.515358 -41.050944 79.394467 116.20255 -515.94078 0 13400 -515.9408 -515.9408 -81.575877 -156.0776 -14.950061 -73.699973 -515.9408 0 13500 -515.94082 -515.94082 -0.056488747 0.38921845 -0.32742044 -0.23126425 -515.94082 0 13600 -515.94082 -515.94082 0.0042354032 -0.044324649 0.011646394 0.045384465 -515.94082 0 13700 -515.94082 -515.94082 0.0036815406 0.0033512454 0.010954792 -0.0032614154 -515.94082 0 13800 -515.94082 -515.94082 -0.00029575549 4.2159656e-05 -3.5771803e-05 -0.00089365432 -515.94082 0 13804 -515.94082 -515.94082 4.1905117e-05 9.0594629e-06 7.5169939e-05 4.1485948e-05 -515.94082 0 Loop time of 0.495292 on 1 procs for 409 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.940779818 -515.940817 -515.940817 Force two-norm initial, final = 0.118642 9.35431e-08 Force max component initial, final = 0.091769 5.93647e-08 Final line search alpha, max atom move = 1 5.93647e-08 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43327 | 0.43327 | 0.43327 | 0.0 | 87.48 Neigh | 0.0063748 | 0.0063748 | 0.0063748 | 0.0 | 1.29 Comm | 0.013659 | 0.013659 | 0.013659 | 0.0 | 2.76 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.08 Other | | 0.04143 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 13 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13804 -515.93076 -515.93076 18.757728 -101.77026 54.640873 103.40257 -515.93076 0 13900 -515.93079 -515.93079 0.49778268 0.63873836 0.94800035 -0.093390671 -515.93079 0 14000 -515.93079 -515.93079 0.0029295478 -0.0026117898 0.023676391 -0.012275958 -515.93079 0 14003 -515.93079 -515.93079 -0.0072248056 0.021813595 0.059724163 -0.10321218 -515.93079 0 Loop time of 0.226243 on 1 procs for 199 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.930763355 -515.930794615 -515.930794615 Force two-norm initial, final = 0.12462 9.64215e-05 Force max component initial, final = 0.0816628 8.15104e-05 Final line search alpha, max atom move = 1 8.15104e-05 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1964 | 0.1964 | 0.1964 | 0.0 | 86.81 Neigh | 0.0047815 | 0.0047815 | 0.0047815 | 0.0 | 2.11 Comm | 0.0063078 | 0.0063078 | 0.0063078 | 0.0 | 2.79 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.08 Other | | 0.01853 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14003 -515.9207 -515.9207 25.177461 -86.325646 60.643201 101.21483 -515.9207 0 14100 -515.92073 -515.92073 -1.6963653 -0.70944221 -2.2621811 -2.1174727 -515.92073 0 14200 -515.92073 -515.92073 0.1705223 0.14337747 0.20452277 0.16366666 -515.92073 0 14300 -515.92073 -515.92073 -0.015128163 -0.02361096 0.062308316 -0.084081844 -515.92073 0 14400 -515.92073 -515.92073 0.006820659 0.0072242162 0.0069480637 0.006289697 -515.92073 0 14500 -515.92073 -515.92073 2.1548782e-07 1.9837501e-08 1.0926411e-06 -4.6601518e-07 -515.92073 0 14506 -515.92073 -515.92073 5.6522118e-08 -4.3981493e-07 5.9949497e-08 5.4943179e-07 -515.92073 0 Loop time of 0.575659 on 1 procs for 503 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.920701415 -515.920732652 -515.920732652 Force two-norm initial, final = 0.117877 8.5818e-10 Force max component initial, final = 0.0799359 4.33914e-10 Final line search alpha, max atom move = 1 4.33914e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50728 | 0.50728 | 0.50728 | 0.0 | 88.12 Neigh | 0.0047169 | 0.0047169 | 0.0047169 | 0.0 | 0.82 Comm | 0.015463 | 0.015463 | 0.015463 | 0.0 | 2.69 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.08 Other | | 0.04763 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25113 ave 25113 max 25113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25113 Ave neighs/atom = 216.491 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14506 -515.91062 -515.91062 21.986002 -87.369784 53.784928 99.542862 -515.91062 0 14600 -515.91065 -515.91065 -0.40280534 -1.5700571 0.56974752 -0.20810639 -515.91065 0 14700 -515.91065 -515.91065 -0.043393234 -0.034417653 -0.043122009 -0.052640042 -515.91065 0 14800 -515.91065 -515.91065 0.00017681798 0.0022005536 -0.00074920442 -0.00092089529 -515.91065 0 14900 -515.91065 -515.91065 3.1464068e-05 3.5647492e-05 4.0972883e-05 1.7771828e-05 -515.91065 0 15000 -515.91065 -515.91065 1.3015956e-08 1.3075746e-08 1.268347e-08 1.3288651e-08 -515.91065 0 15100 -515.91065 -515.91065 -4.9043969e-09 2.2807856e-11 -9.851342e-09 -4.8846566e-09 -515.91065 0 15163 -515.91065 -515.91065 1.0679952e-09 2.0812959e-09 7.0491738e-10 4.177724e-10 -515.91065 0 Loop time of 0.768743 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.910621349 -515.910651551 -515.910651551 Force two-norm initial, final = 0.115298 2.5164e-12 Force max component initial, final = 0.0786167 1.64385e-12 Final line search alpha, max atom move = 1 1.64385e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67595 | 0.67595 | 0.67595 | 0.0 | 87.93 Neigh | 0.0067627 | 0.0067627 | 0.0067627 | 0.0 | 0.88 Comm | 0.020845 | 0.020845 | 0.020845 | 0.0 | 2.71 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.09 Other | | 0.06439 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15163 -515.90057 -515.90057 17.047798 -102.42061 54.180512 99.383497 -515.90057 0 15200 -515.9006 -515.9006 -6.1838444 -6.0892162 -3.4732593 -8.9890578 -515.9006 0 15300 -515.9006 -515.9006 -0.051400702 -0.014165503 -1.5181388 1.3781022 -515.9006 0 15400 -515.9006 -515.9006 -1.452075 -1.7406676 -1.1231988 -1.4923586 -515.9006 0 15500 -515.9006 -515.9006 -0.263069 -0.57876062 -0.25103391 0.040587512 -515.9006 0 15600 -515.9006 -515.9006 -0.047407278 -0.057135426 -0.02436473 -0.060721678 -515.9006 0 15700 -515.9006 -515.9006 -0.06918529 -0.081832577 -0.11981822 -0.005905078 -515.9006 0 15800 -515.9006 -515.9006 0.0022208651 0.0008312747 -0.014774811 0.020606132 -515.9006 0 15900 -515.9006 -515.9006 1.9749178e-06 -0.00040044855 -0.00022343226 0.00062980555 -515.9006 0 15916 -515.9006 -515.9006 6.3676153e-05 2.76328e-05 3.1932224e-05 0.00013146343 -515.9006 0 Loop time of 0.869357 on 1 procs for 753 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.900572245 -515.900601875 -515.900601875 Force two-norm initial, final = 0.122696 1.26472e-07 Force max component initial, final = 0.0808906 1.03826e-07 Final line search alpha, max atom move = 1 1.03826e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76843 | 0.76843 | 0.76843 | 0.0 | 88.39 Neigh | 0.0038488 | 0.0038488 | 0.0038488 | 0.0 | 0.44 Comm | 0.023421 | 0.023421 | 0.023421 | 0.0 | 2.69 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.08 Other | | 0.07278 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15916 -515.89054 -515.89054 21.8096 -93.506976 55.806473 103.1293 -515.89054 0 16000 -515.89057 -515.89057 -0.033302169 -0.05408504 -0.032109007 -0.01371246 -515.89057 0 16100 -515.89057 -515.89057 -0.10481626 -0.091802419 -0.11661123 -0.10603512 -515.89057 0 16200 -515.89057 -515.89057 -0.014933573 -0.057562794 -0.037245089 0.050007165 -515.89057 0 16300 -515.89057 -515.89057 0.026611733 -0.038366876 0.1999056 -0.081703526 -515.89057 0 16349 -515.89057 -515.89057 -0.0019390589 -0.0019653632 -0.0019219265 -0.0019298869 -515.89057 0 Loop time of 0.492991 on 1 procs for 433 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.890543796 -515.890574088 -515.890574088 Force two-norm initial, final = 0.120658 3.3784e-06 Force max component initial, final = 0.0814512 1.55232e-06 Final line search alpha, max atom move = 1 1.55232e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43304 | 0.43304 | 0.43304 | 0.0 | 87.84 Neigh | 0.005863 | 0.005863 | 0.005863 | 0.0 | 1.19 Comm | 0.013369 | 0.013369 | 0.013369 | 0.0 | 2.71 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.09 Other | | 0.04018 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16349 -515.88057 -515.88057 -18.605679 -127.40037 16.155294 55.428041 -515.88057 0 16400 -515.88059 -515.88059 -0.49732374 -0.34110257 -0.49283524 -0.65803339 -515.88059 0 16500 -515.88059 -515.88059 -1.0683109 -1.1416747 -1.591058 -0.4721999 -515.88059 0 16600 -515.88059 -515.88059 0.45141483 0.36881813 0.2758876 0.70953875 -515.88059 0 16685 -515.88059 -515.88059 -0.042906353 -0.07422849 -0.053747017 -0.00074355139 -515.88059 0 Loop time of 0.399609 on 1 procs for 336 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880573162 -515.880594587 -515.880594587 Force two-norm initial, final = 0.112275 7.26261e-05 Force max component initial, final = 0.100622 5.86284e-05 Final line search alpha, max atom move = 1 5.86284e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35223 | 0.35223 | 0.35223 | 0.0 | 88.14 Neigh | 0.0021684 | 0.0021684 | 0.0021684 | 0.0 | 0.54 Comm | 0.010921 | 0.010921 | 0.010921 | 0.0 | 2.73 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.08 Other | | 0.03388 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16685 -515.8707 -515.8707 34.071597 -82.144237 66.628536 117.73049 -515.8707 0 16700 -515.87073 -515.87073 12.37176 14.565317 33.492261 -10.9423 -515.87073 0 16800 -515.87073 -515.87073 0.17264705 0.17776614 0.19134377 0.14883125 -515.87073 0 16900 -515.87073 -515.87073 0.00025635905 -0.0032107566 0.005461098 -0.0014812643 -515.87073 0 16914 -515.87073 -515.87073 0.00028800499 -0.00012419188 -9.6783959e-05 0.0010849908 -515.87073 0 Loop time of 0.286096 on 1 procs for 229 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.870699601 -515.8707337 -515.8707337 Force two-norm initial, final = 0.127176 9.76933e-07 Force max component initial, final = 0.0929834 8.56908e-07 Final line search alpha, max atom move = 1 8.56908e-07 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24378 | 0.24378 | 0.24378 | 0.0 | 85.21 Neigh | 0.010736 | 0.010736 | 0.010736 | 0.0 | 3.75 Comm | 0.008101 | 0.008101 | 0.008101 | 0.0 | 2.83 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.08 Other | | 0.02317 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16914 -515.86092 -515.86092 17.711509 -87.069832 45.997502 94.206858 -515.86092 0 17000 -515.86095 -515.86095 -1.6622228 -2.0923984 -2.6391952 -0.25507477 -515.86095 0 17100 -515.86095 -515.86095 -0.19195218 -0.056697188 -0.21703488 -0.30212449 -515.86095 0 17188 -515.86095 -515.86095 -0.065381327 -0.1045122 -0.072823574 -0.018808209 -515.86095 0 Loop time of 0.315333 on 1 procs for 274 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.860920035 -515.860946756 -515.860946756 Force two-norm initial, final = 0.109786 0.00010486 Force max component initial, final = 0.0744059 8.25492e-05 Final line search alpha, max atom move = 1 8.25492e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27579 | 0.27579 | 0.27579 | 0.0 | 87.46 Neigh | 0.005302 | 0.005302 | 0.005302 | 0.0 | 1.68 Comm | 0.0085328 | 0.0085328 | 0.0085328 | 0.0 | 2.71 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.08 Other | | 0.02541 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17188 -515.85128 -515.85128 8.6254119 -89.71945 34.488183 81.107503 -515.85128 0 17200 -515.85129 -515.85129 1.6725693 4.6873798 -4.1896641 4.5199922 -515.85129 0 17300 -515.8513 -515.8513 0.18538066 0.13392847 -0.17912884 0.60134234 -515.8513 0 17400 -515.8513 -515.8513 -0.061586333 -0.052389727 0.043257196 -0.17562647 -515.8513 0 17500 -515.8513 -515.8513 0.0018666687 -0.041347615 0.0045040726 0.042443548 -515.8513 0 17600 -515.8513 -515.8513 0.05886953 -0.079093042 0.12736878 0.12833285 -515.8513 0 17650 -515.8513 -515.8513 -8.0437769e-05 -0.00014070987 -0.00047557027 0.00037496683 -515.8513 0 Loop time of 0.514277 on 1 procs for 462 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851275456 -515.851297921 -515.851297921 Force two-norm initial, final = 0.101396 2.09596e-06 Force max component initial, final = 0.0708625 4.90249e-07 Final line search alpha, max atom move = 1 4.90249e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45421 | 0.45421 | 0.45421 | 0.0 | 88.32 Neigh | 0.004158 | 0.004158 | 0.004158 | 0.0 | 0.81 Comm | 0.013816 | 0.013816 | 0.013816 | 0.0 | 2.69 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.08 Other | | 0.04154 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17650 -515.8418 -515.8418 6.7400873 -87.119799 30.573877 76.766184 -515.8418 0 17700 -515.84182 -515.84182 -5.1784426 -7.1767097 -4.3399643 -4.0186537 -515.84182 0 17800 -515.84182 -515.84182 -1.2113637 -0.98052717 -1.2230083 -1.4305556 -515.84182 0 17900 -515.84182 -515.84182 -0.86762813 -0.7862089 -1.0335978 -0.78307772 -515.84182 0 18000 -515.84182 -515.84182 -0.19150676 -0.41473682 0.030658009 -0.19044148 -515.84182 0 18100 -515.84182 -515.84182 -0.0087056527 -0.0097578105 -0.11220408 0.095844929 -515.84182 0 18109 -515.84182 -515.84182 -0.01137787 -0.020826116 -0.0011708724 -0.012136622 -515.84182 0 Loop time of 0.518296 on 1 procs for 459 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.84179856 -515.841819138 -515.841819138 Force two-norm initial, final = 0.0968451 2.72895e-05 Force max component initial, final = 0.0688097 1.64497e-05 Final line search alpha, max atom move = 1 1.64497e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45583 | 0.45583 | 0.45583 | 0.0 | 87.95 Neigh | 0.0060148 | 0.0060148 | 0.0060148 | 0.0 | 1.16 Comm | 0.013888 | 0.013888 | 0.013888 | 0.0 | 2.68 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.09 Other | | 0.042 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18109 -515.83251 -515.83251 7.9612348 -82.154078 29.872205 76.165577 -515.83251 0 18200 -515.83253 -515.83253 -0.0061009007 -0.37170659 0.75207168 -0.39866779 -515.83253 0 18300 -515.83253 -515.83253 0.00091361887 0.0038644606 -0.00087340418 -0.00025019981 -515.83253 0 18400 -515.83253 -515.83253 -0.00078412791 -0.00058369054 -0.00086218893 -0.00090650426 -515.83253 0 18500 -515.83253 -515.83253 9.0664943e-07 -1.7981874e-05 2.3188392e-05 -2.4865694e-06 -515.83253 0 18600 -515.83253 -515.83253 -3.1624145e-08 -8.716548e-08 -2.2586914e-08 1.4879957e-08 -515.83253 0 18700 -515.83253 -515.83253 -1.0114157e-08 -5.3786854e-09 -1.7116651e-08 -7.8471352e-09 -515.83253 0 18800 -515.83253 -515.83253 6.0804521e-08 8.2880819e-08 6.2825436e-08 3.6707307e-08 -515.83253 0 18900 -515.83253 -515.83253 -2.7663128e-11 5.6082602e-09 -1.2527703e-08 6.836453e-09 -515.83253 0 18942 -515.83253 -515.83253 -1.1162606e-09 -7.2466471e-10 -1.3243863e-09 -1.2997307e-09 -515.83253 0 Loop time of 0.958382 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.832512584 -515.832532256 -515.832532256 Force two-norm initial, final = 0.0935528 1.96556e-12 Force max component initial, final = 0.0648881 1.04604e-12 Final line search alpha, max atom move = 1 1.04604e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84691 | 0.84691 | 0.84691 | 0.0 | 88.37 Neigh | 0.00563 | 0.00563 | 0.00563 | 0.0 | 0.59 Comm | 0.025685 | 0.025685 | 0.025685 | 0.0 | 2.68 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.08 Other | | 0.07918 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4817 ave 4817 max 4817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18942 -515.82343 -515.82343 9.8210546 -76.619489 29.848033 76.234619 -515.82343 0 19000 -515.82345 -515.82345 0.47189987 0.65481823 0.40652625 0.35435515 -515.82345 0 19100 -515.82345 -515.82345 0.048974868 -0.46580577 -0.22073338 0.83346375 -515.82345 0 19200 -515.82345 -515.82345 -0.44361571 -0.24942597 -0.3777315 -0.70368967 -515.82345 0 19300 -515.82345 -515.82345 0.0023282698 0.0042229322 0.00060558324 0.0021562939 -515.82345 0 19400 -515.82345 -515.82345 8.8770592e-06 1.2463541e-05 1.3821803e-05 3.4583351e-07 -515.82345 0 19500 -515.82345 -515.82345 3.019751e-08 2.6518169e-08 7.8007714e-08 -1.3933352e-08 -515.82345 0 19600 -515.82345 -515.82345 1.1733348e-08 2.3850063e-08 1.6388575e-09 9.7111236e-09 -515.82345 0 19624 -515.82345 -515.82345 4.8710324e-09 5.4345525e-09 6.5031407e-09 2.6754041e-09 -515.82345 0 Loop time of 0.797512 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.823434805 -515.823453791 -515.823453791 Force two-norm initial, final = 0.0905102 7.49754e-12 Force max component initial, final = 0.0605171 5.13642e-12 Final line search alpha, max atom move = 1 5.13642e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70308 | 0.70308 | 0.70308 | 0.0 | 88.16 Neigh | 0.005698 | 0.005698 | 0.005698 | 0.0 | 0.71 Comm | 0.021402 | 0.021402 | 0.021402 | 0.0 | 2.68 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.09 Other | | 0.06644 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19624 -515.81458 -515.81458 2.7885379 -77.580777 20.754461 65.19193 -515.81458 0 19700 -515.8146 -515.8146 -0.19409202 0.043843802 -0.50206775 -0.12405212 -515.8146 0 19800 -515.8146 -515.8146 -0.75379601 -0.26907814 -1.742618 -0.24969186 -515.8146 0 19900 -515.8146 -515.8146 -0.0081108003 -0.0099141585 -0.0084660363 -0.0059522062 -515.8146 0 20000 -515.8146 -515.8146 2.3789288e-05 2.8807125e-05 2.9217412e-05 1.3343326e-05 -515.8146 0 20100 -515.8146 -515.8146 -3.513125e-08 -2.4471819e-08 -4.4626552e-08 -3.6295378e-08 -515.8146 0 20121 -515.8146 -515.8146 1.488858e-08 3.1158698e-08 -3.0740494e-08 4.4247536e-08 -515.8146 0 Loop time of 0.550679 on 1 procs for 497 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.81458236 -515.814599142 -515.814599142 Force two-norm initial, final = 0.0835109 6.2704e-11 Force max component initial, final = 0.0612768 3.4948e-11 Final line search alpha, max atom move = 1 3.4948e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49007 | 0.49007 | 0.49007 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014608 | 0.014608 | 0.014608 | 0.0 | 2.65 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.08 Other | | 0.0454 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20121 -515.80605 -515.80605 -30.053904 -97.241261 -14.870716 21.950266 -515.80605 0 20200 -515.80606 -515.80606 1.2419677 2.3155272 1.6202009 -0.20982501 -515.80606 0 20300 -515.80606 -515.80606 -0.061968006 -0.091454165 -0.070568705 -0.023881149 -515.80606 0 20400 -515.80606 -515.80606 0.00098339925 0.0019322018 0.0042547104 -0.0032367145 -515.80606 0 20500 -515.80606 -515.80606 5.5625196e-07 -3.6656433e-06 8.5010774e-06 -3.1666782e-06 -515.80606 0 20510 -515.80606 -515.80606 7.6189692e-06 -1.2547718e-07 1.8135966e-06 2.1168788e-05 -515.80606 0 Loop time of 0.445373 on 1 procs for 389 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.806054379 -515.806063577 -515.806063577 Force two-norm initial, final = 0.080885 3.13261e-08 Force max component initial, final = 0.0768061 1.67197e-08 Final line search alpha, max atom move = 1 1.67197e-08 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39263 | 0.39263 | 0.39263 | 0.0 | 88.16 Neigh | 0.0038629 | 0.0038629 | 0.0038629 | 0.0 | 0.87 Comm | 0.011941 | 0.011941 | 0.011941 | 0.0 | 2.68 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.09 Other | | 0.03648 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20510 -515.79778 -515.79778 10.730877 -63.035644 25.236333 69.991943 -515.79778 0 20600 -515.79779 -515.79779 0.66402172 0.92703663 0.68930183 0.37572669 -515.79779 0 20700 -515.79779 -515.79779 0.28311055 -0.07052814 0.25114165 0.66871815 -515.79779 0 20800 -515.79779 -515.79779 -0.1861456 0.080182325 -0.29330441 -0.34531471 -515.79779 0 20900 -515.79779 -515.79779 -0.00057778456 -0.0085153633 0.019970828 -0.013188819 -515.79779 0 21000 -515.79779 -515.79779 6.8400975e-06 5.8121381e-06 8.0919285e-06 6.6162258e-06 -515.79779 0 21100 -515.79779 -515.79779 -2.9640352e-08 -3.5983944e-08 -2.6881948e-08 -2.6055163e-08 -515.79779 0 21200 -515.79779 -515.79779 -9.1446032e-09 -2.4808094e-08 -6.0333548e-10 -2.02238e-09 -515.79779 0 21232 -515.79779 -515.79779 1.1349383e-09 6.1309135e-10 6.6332025e-10 2.1284032e-09 -515.79779 0 Loop time of 0.806473 on 1 procs for 722 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.797775727 -515.797791169 -515.797791169 Force two-norm initial, final = 0.0787827 2.3905e-12 Force max component initial, final = 0.0552824 1.68107e-12 Final line search alpha, max atom move = 1 1.68107e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71464 | 0.71464 | 0.71464 | 0.0 | 88.61 Neigh | 0.0032771 | 0.0032771 | 0.0032771 | 0.0 | 0.41 Comm | 0.021481 | 0.021481 | 0.021481 | 0.0 | 2.66 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.08 Other | | 0.06626 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21232 -515.7898 -515.7898 -2.1788254 -67.92535 10.137182 51.251692 -515.7898 0 21300 -515.78981 -515.78981 -2.0163129 -2.1719685 -1.8602312 -2.0167392 -515.78981 0 21400 -515.78981 -515.78981 -0.2663545 0.32304423 -0.22897239 -0.89313533 -515.78981 0 21500 -515.78981 -515.78981 -0.16506744 -0.26547523 -0.37662258 0.14689549 -515.78981 0 21600 -515.78981 -515.78981 -0.055612397 -0.12003932 -0.046931047 0.00013317856 -515.78981 0 21700 -515.78981 -515.78981 -0.0012527252 -0.0013600981 -0.0010716644 -0.0013264131 -515.78981 0 21800 -515.78981 -515.78981 -6.2401454e-07 1.2437503e-06 2.4524271e-06 -5.568221e-06 -515.78981 0 21900 -515.78981 -515.78981 1.5372305e-08 1.3077766e-08 4.0322973e-08 -7.2838227e-09 -515.78981 0 21948 -515.78981 -515.78981 -3.7423119e-09 9.5903125e-09 -1.6696979e-08 -4.1202691e-09 -515.78981 0 Loop time of 0.859754 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.789800721 -515.789811193 -515.789811193 Force two-norm initial, final = 0.069226 1.58485e-11 Force max component initial, final = 0.0536506 1.3188e-11 Final line search alpha, max atom move = 1 1.3188e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75886 | 0.75886 | 0.75886 | 0.0 | 88.27 Neigh | 0.0040858 | 0.0040858 | 0.0040858 | 0.0 | 0.48 Comm | 0.023185 | 0.023185 | 0.023185 | 0.0 | 2.70 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.09 Other | | 0.07272 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21948 -515.78213 -515.78213 -1.5405366 -62.914729 9.0219281 49.271191 -515.78213 0 22000 -515.78214 -515.78214 -0.16716941 -2.9308256 -0.55611761 2.985435 -515.78214 0 22100 -515.78214 -515.78214 0.027197563 0.012978994 -0.01050439 0.079118085 -515.78214 0 22200 -515.78214 -515.78214 0.0031150927 0.0053380766 0.0030220533 0.00098514834 -515.78214 0 22300 -515.78214 -515.78214 0.00057269204 0.00086989856 0.00030353921 0.00054463835 -515.78214 0 22400 -515.78214 -515.78214 -4.7647752e-08 -4.4621725e-08 -4.047836e-08 -5.784317e-08 -515.78214 0 22500 -515.78214 -515.78214 -7.0476678e-09 -1.0127409e-08 -3.4049431e-09 -7.6106515e-09 -515.78214 0 22522 -515.78214 -515.78214 -5.5203534e-10 -1.6381339e-09 -1.703271e-09 1.6852989e-09 -515.78214 0 Loop time of 0.700418 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.7821338 -515.7821432 -515.7821432 Force two-norm initial, final = 0.0649865 3.15496e-12 Force max component initial, final = 0.049693 1.34532e-12 Final line search alpha, max atom move = 1 1.34532e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61882 | 0.61882 | 0.61882 | 0.0 | 88.35 Neigh | 0.002852 | 0.002852 | 0.002852 | 0.0 | 0.41 Comm | 0.018699 | 0.018699 | 0.018699 | 0.0 | 2.67 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.09 Other | | 0.05931 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22522 -515.77479 -515.77479 -0.86281406 -57.832727 7.9793375 47.264947 -515.77479 0 22600 -515.7748 -515.7748 0.026936284 0.025036148 0.0011961661 0.054576539 -515.7748 0 22603 -515.7748 -515.7748 0.091047346 0.099094065 0.083625098 0.090422875 -515.7748 0 Loop time of 0.0942309 on 1 procs for 81 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.7747902 -515.774798558 -515.774798558 Force two-norm initial, final = 0.0607173 0.000163008 Force max component initial, final = 0.0456791 7.82711e-05 Final line search alpha, max atom move = 1 7.82711e-05 Iterations, force evaluations = 81 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078168 | 0.078168 | 0.078168 | 0.0 | 82.95 Neigh | 0.0061603 | 0.0061603 | 0.0061603 | 0.0 | 6.54 Comm | 0.0027592 | 0.0027592 | 0.0027592 | 0.0 | 2.93 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.07 Other | | 0.007057 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25129 ave 25129 max 25129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25129 Ave neighs/atom = 216.629 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22603 -515.76778 -515.76778 0.063370758 -52.61585 7.0217105 45.784252 -515.76778 0 22700 -515.76779 -515.76779 0.20433865 2.3418543 -0.97494874 -0.75388966 -515.76779 0 22800 -515.76779 -515.76779 -0.23044212 -0.40058248 -0.011538262 -0.27920563 -515.76779 0 22900 -515.76779 -515.76779 -0.10091407 -0.31373472 0.011825179 -0.00083266409 -515.76779 0 23000 -515.76779 -515.76779 -0.0043755292 -0.037688006 0.039338262 -0.014776843 -515.76779 0 23100 -515.76779 -515.76779 -0.0016949748 -0.0010578907 -0.0010573623 -0.0029696713 -515.76779 0 23184 -515.76779 -515.76779 -1.5270497e-05 -1.6078196e-05 -1.5139323e-05 -1.4593973e-05 -515.76779 0 Loop time of 0.661962 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.767780155 -515.767787611 -515.767787611 Force two-norm initial, final = 0.0566787 3.32936e-08 Force max component initial, final = 0.0415586 1.26996e-08 Final line search alpha, max atom move = 1 1.26996e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58443 | 0.58443 | 0.58443 | 0.0 | 88.29 Neigh | 0.0053306 | 0.0053306 | 0.0053306 | 0.0 | 0.81 Comm | 0.017702 | 0.017702 | 0.017702 | 0.0 | 2.67 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.09 Other | | 0.05383 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25123 ave 25123 max 25123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25123 Ave neighs/atom = 216.578 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23184 -515.76111 -515.76111 0.68677731 -47.608521 5.866919 43.801934 -515.76111 0 23200 -515.76112 -515.76112 7.0115942 13.889655 -2.6081396 9.753267 -515.76112 0 23300 -515.76112 -515.76112 -0.16755553 0.1968719 -0.013304359 -0.68623413 -515.76112 0 23400 -515.76112 -515.76112 0.26693616 0.24236335 0.14869217 0.40975297 -515.76112 0 23500 -515.76112 -515.76112 -0.026089025 -0.081143116 -0.11439303 0.11726907 -515.76112 0 23600 -515.76112 -515.76112 0.00057574918 -0.004606281 0.0012455357 0.0050879928 -515.76112 0 23700 -515.76112 -515.76112 -0.000984791 -0.0011185627 -0.00058322045 -0.0012525899 -515.76112 0 23779 -515.76112 -515.76112 6.4651719e-06 7.5873243e-06 4.886588e-06 6.9216033e-06 -515.76112 0 Loop time of 0.672073 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.761113126 -515.761119577 -515.761119577 Force two-norm initial, final = 0.0525138 9.56756e-09 Force max component initial, final = 0.0376037 5.99298e-09 Final line search alpha, max atom move = 1 5.99298e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59738 | 0.59738 | 0.59738 | 0.0 | 88.89 Neigh | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.14 Comm | 0.017852 | 0.017852 | 0.017852 | 0.0 | 2.66 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.08 Other | | 0.0552 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23779 -515.7548 -515.7548 1.320729 -42.509798 4.7738941 41.698091 -515.7548 0 23800 -515.7548 -515.7548 1.2015855 0.653934 1.5642877 1.3865348 -515.7548 0 23900 -515.7548 -515.7548 -0.022198115 -0.16105864 0.042988798 0.051475497 -515.7548 0 24000 -515.7548 -515.7548 -0.025986636 -0.03962783 -0.016571205 -0.021760871 -515.7548 0 24100 -515.7548 -515.7548 -0.00030736556 -0.00041352295 -0.00016132506 -0.00034724865 -515.7548 0 24159 -515.7548 -515.7548 4.3508536e-05 4.485025e-05 4.4294979e-05 4.1380378e-05 -515.7548 0 Loop time of 0.437012 on 1 procs for 380 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.754797331 -515.754802862 -515.754802862 Force two-norm initial, final = 0.0482912 1.02421e-07 Force max component initial, final = 0.0335765 3.54258e-08 Final line search alpha, max atom move = 1 3.54258e-08 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38737 | 0.38737 | 0.38737 | 0.0 | 88.64 Neigh | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.21 Comm | 0.011813 | 0.011813 | 0.011813 | 0.0 | 2.70 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.10 Other | | 0.03641 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25145 ave 25145 max 25145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25145 Ave neighs/atom = 216.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24159 -515.74884 -515.74884 2.1180997 -37.380807 3.6876888 40.047418 -515.74884 0 24200 -515.74884 -515.74884 -0.48960085 -0.22711804 -0.60872575 -0.63295875 -515.74884 0 24273 -515.74884 -515.74884 -0.00022785021 0.0051562033 -0.016053156 0.010213402 -515.74884 0 Loop time of 0.136978 on 1 procs for 114 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.748840137 -515.748844845 -515.748844845 Force two-norm initial, final = 0.0443682 4.34722e-05 Force max component initial, final = 0.0316317 1.26797e-05 Final line search alpha, max atom move = 1 1.26797e-05 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11916 | 0.11916 | 0.11916 | 0.0 | 86.99 Neigh | 0.0028915 | 0.0028915 | 0.0028915 | 0.0 | 2.11 Comm | 0.0037293 | 0.0037293 | 0.0037293 | 0.0 | 2.72 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.08 Other | | 0.01106 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24273 -515.74325 -515.74325 3.038307 -32.225859 2.5888753 38.751905 -515.74325 0 24300 -515.74325 -515.74325 -1.9950969 -4.1217363 2.8879256 -4.75148 -515.74325 0 24400 -515.74325 -515.74325 -0.32748925 -1.3700194 0.91107433 -0.52352268 -515.74325 0 24500 -515.74325 -515.74325 -0.013831841 -0.0073926922 -0.02120666 -0.01289617 -515.74325 0 24600 -515.74325 -515.74325 -8.680171e-05 -3.2399935e-05 -0.00014753641 -8.0468781e-05 -515.74325 0 24700 -515.74325 -515.74325 4.806425e-09 -1.8705111e-08 1.5509077e-08 1.7615308e-08 -515.74325 0 24795 -515.74325 -515.74325 -2.0063788e-09 -6.7172286e-09 1.0276643e-09 -3.2957206e-10 -515.74325 0 Loop time of 0.610597 on 1 procs for 522 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.743247921 -515.743251877 -515.743251877 Force two-norm initial, final = 0.0407466 6.00069e-12 Force max component initial, final = 0.0306085 5.30574e-12 Final line search alpha, max atom move = 1 5.30574e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53975 | 0.53975 | 0.53975 | 0.0 | 88.40 Neigh | 0.0029314 | 0.0029314 | 0.0029314 | 0.0 | 0.48 Comm | 0.016329 | 0.016329 | 0.016329 | 0.0 | 2.67 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.08 Other | | 0.05099 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24795 -515.73803 -515.73803 4.1350494 -27.055373 1.5336303 37.926891 -515.73803 0 24800 -515.73803 -515.73803 -3.1474932 0.25821182 -10.408899 0.70820706 -515.73803 0 24900 -515.73803 -515.73803 -0.20597201 -0.49644022 -0.62959359 0.50811779 -515.73803 0 25000 -515.73803 -515.73803 -0.026531914 -0.02412392 -0.063073252 0.0076014301 -515.73803 0 25100 -515.73803 -515.73803 0.0088463922 0.0072221279 -0.0040009394 0.023317988 -515.73803 0 25200 -515.73803 -515.73803 -7.0349365e-06 -4.4042736e-06 -1.1998595e-05 -4.7019409e-06 -515.73803 0 25211 -515.73803 -515.73803 6.4566299e-06 -0.00015867232 -0.00011648506 0.00029452727 -515.73803 0 Loop time of 0.48877 on 1 procs for 416 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.738025926 -515.738029264 -515.738029264 Force two-norm initial, final = 0.0375801 2.81832e-07 Force max component initial, final = 0.029957 2.32633e-07 Final line search alpha, max atom move = 1 2.32633e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43149 | 0.43149 | 0.43149 | 0.0 | 88.28 Neigh | 0.0028498 | 0.0028498 | 0.0028498 | 0.0 | 0.58 Comm | 0.013096 | 0.013096 | 0.013096 | 0.0 | 2.68 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.08 Other | | 0.04082 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25211 -515.73318 -515.73318 5.4279454 -21.853949 0.47693279 37.660852 -515.73318 0 25300 -515.73318 -515.73318 0.07590748 0.10316113 0.03625084 0.08831047 -515.73318 0 25400 -515.73318 -515.73318 -0.005832081 -0.011314039 -0.0063473512 0.00016514783 -515.73318 0 25500 -515.73318 -515.73318 0.00031218761 0.00034122279 0.00039377865 0.0002015614 -515.73318 0 25600 -515.73318 -515.73318 1.7872932e-05 2.7042929e-05 3.2001e-05 -5.4251339e-06 -515.73318 0 25700 -515.73318 -515.73318 4.7701067e-10 4.8804712e-09 -5.8925343e-09 2.4430951e-09 -515.73318 0 25754 -515.73318 -515.73318 4.34935e-09 -1.251504e-09 5.4919434e-09 8.8076107e-09 -515.73318 0 Loop time of 0.616627 on 1 procs for 543 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.733178446 -515.733181256 -515.733181256 Force two-norm initial, final = 0.0350272 1.03699e-11 Force max component initial, final = 0.0297469 6.95675e-12 Final line search alpha, max atom move = 1 6.95675e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54838 | 0.54838 | 0.54838 | 0.0 | 88.93 Neigh | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.15 Comm | 0.016259 | 0.016259 | 0.016259 | 0.0 | 2.64 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.09 Other | | 0.05039 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25133 ave 25133 max 25133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25133 Ave neighs/atom = 216.664 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25754 -515.72871 -515.72871 6.8737574 -16.636036 -0.5680234 37.825332 -515.72871 0 25800 -515.72871 -515.72871 1.0465551 1.1518724 0.27423901 1.7135539 -515.72871 0 25900 -515.72871 -515.72871 0.11423138 0.011136378 0.17482766 0.15673009 -515.72871 0 25944 -515.72871 -515.72871 0.029646964 0.041651306 0.012619463 0.034670122 -515.72871 0 Loop time of 0.224638 on 1 procs for 190 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.728708675 -515.72871106 -515.72871106 Force two-norm initial, final = 0.033144 4.45035e-05 Force max component initial, final = 0.029877 3.28993e-05 Final line search alpha, max atom move = 1 3.28993e-05 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19877 | 0.19877 | 0.19877 | 0.0 | 88.48 Neigh | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.43 Comm | 0.0059631 | 0.0059631 | 0.0059631 | 0.0 | 2.65 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.08 Other | | 0.01873 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25154 ave 25154 max 25154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25154 Ave neighs/atom = 216.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25944 -515.72462 -515.72462 8.3468637 -11.38546 -1.6048409 38.030892 -515.72462 0 26000 -515.72462 -515.72462 0.2742883 0.2035149 0.33158123 0.28776877 -515.72462 0 26100 -515.72462 -515.72462 0.11116332 -0.49231369 0.39541282 0.43039083 -515.72462 0 26200 -515.72462 -515.72462 -0.10820646 -0.12704959 -0.12944447 -0.068125304 -515.72462 0 26300 -515.72462 -515.72462 0.00021658879 0.018406258 -0.010399802 -0.0073566894 -515.72462 0 26400 -515.72462 -515.72462 0.0022507524 0.002003442 0.0020406172 0.0027081981 -515.72462 0 26500 -515.72462 -515.72462 1.0909248e-05 7.4310591e-06 8.6348438e-06 1.6661842e-05 -515.72462 0 26598 -515.72462 -515.72462 -2.2914531e-08 6.802793e-08 -3.1116834e-08 -1.0565469e-07 -515.72462 0 Loop time of 0.760961 on 1 procs for 654 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.72461889 -515.724620924 -515.724620924 Force two-norm initial, final = 0.0317613 1.19817e-10 Force max component initial, final = 0.0300395 8.34529e-11 Final line search alpha, max atom move = 1 8.34529e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67357 | 0.67357 | 0.67357 | 0.0 | 88.52 Neigh | 0.003056 | 0.003056 | 0.003056 | 0.0 | 0.40 Comm | 0.020133 | 0.020133 | 0.020133 | 0.0 | 2.65 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.09 Other | | 0.0634 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26598 -515.72091 -515.72091 9.4949897 -6.2650443 -2.6992788 37.449292 -515.72091 0 26600 -515.72091 -515.72091 -0.7842877 0.53226849 0.22136159 -3.1064932 -515.72091 0 26700 -515.72091 -515.72091 -0.099368099 -1.0159646 0.54303684 0.17482347 -515.72091 0 26800 -515.72091 -515.72091 0.011708503 0.00019928491 0.019087103 0.015839121 -515.72091 0 26900 -515.72091 -515.72091 3.448037e-05 0.00011493007 1.8100531e-05 -2.9589493e-05 -515.72091 0 27000 -515.72091 -515.72091 9.7757989e-08 -1.9968676e-06 -8.013724e-07 3.091514e-06 -515.72091 0 27037 -515.72091 -515.72091 -3.3164513e-07 -4.4067534e-07 -1.9322401e-07 -3.6103604e-07 -515.72091 0 Loop time of 0.493698 on 1 procs for 439 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.720910587 -515.720912306 -515.720912306 Force two-norm initial, final = 0.030339 4.75802e-10 Force max component initial, final = 0.0295803 3.48081e-10 Final line search alpha, max atom move = 1 3.48081e-10 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43857 | 0.43857 | 0.43857 | 0.0 | 88.83 Neigh | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.20 Comm | 0.013095 | 0.013095 | 0.013095 | 0.0 | 2.65 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.08 Other | | 0.04053 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25170 ave 25170 max 25170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25170 Ave neighs/atom = 216.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27037 -515.71758 -515.71758 10.101251 -1.1901664 -3.8463493 35.340269 -515.71758 0 27100 -515.71759 -515.71759 -3.4291852 -2.0785449 -3.9119737 -4.297037 -515.71759 0 27200 -515.71759 -515.71759 0.0037597685 0.36455787 0.25083954 -0.6041181 -515.71759 0 27300 -515.71759 -515.71759 -0.020914065 -0.031091327 -0.028815364 -0.0028355045 -515.71759 0 27400 -515.71759 -515.71759 -0.00014450826 -0.00025728164 0.00025252305 -0.0004287662 -515.71759 0 27500 -515.71759 -515.71759 -4.3811374e-05 2.1892018e-05 -7.1202524e-06 -0.00014620589 -515.71759 0 27600 -515.71759 -515.71759 1.1681683e-07 1.3571189e-07 6.3223029e-08 1.5151557e-07 -515.71759 0 27700 -515.71759 -515.71759 -3.4536814e-10 2.6929091e-09 -6.4179673e-09 2.6889538e-09 -515.71759 0 27759 -515.71759 -515.71759 -8.5248889e-10 -3.0696891e-09 1.5888968e-09 -1.0766743e-09 -515.71759 0 Loop time of 0.846553 on 1 procs for 722 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.717584722 -515.717586098 -515.717586098 Force two-norm initial, final = 0.0282796 3.36313e-12 Force max component initial, final = 0.0279146 2.4247e-12 Final line search alpha, max atom move = 1 2.4247e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75141 | 0.75141 | 0.75141 | 0.0 | 88.76 Neigh | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.11 Comm | 0.022488 | 0.022488 | 0.022488 | 0.0 | 2.66 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.09 Other | | 0.07082 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27759 -515.71464 -515.71464 9.995427 3.7854233 -5.0732434 31.274101 -515.71464 0 27800 -515.71464 -515.71464 -1.1790067 -1.930472 -0.85751609 -0.74903199 -515.71464 0 27900 -515.71464 -515.71464 -0.04680241 -0.10274333 -0.17242557 0.13476167 -515.71464 0 28000 -515.71464 -515.71464 -0.013950054 -0.04810371 -0.0022308982 0.008484447 -515.71464 0 28100 -515.71464 -515.71464 -0.0048829764 -0.0071187658 -0.0068847539 -0.00064540947 -515.71464 0 28200 -515.71464 -515.71464 5.1485566e-05 1.5108915e-05 2.5404064e-05 0.00011394372 -515.71464 0 28300 -515.71464 -515.71464 1.9404357e-08 5.9320285e-09 -3.4872788e-08 8.715383e-08 -515.71464 0 28400 -515.71464 -515.71464 7.7356755e-09 1.312905e-08 7.650933e-09 2.4270434e-09 -515.71464 0 28467 -515.71464 -515.71464 -6.0822313e-10 -7.2974038e-11 6.6956557e-11 -1.8186519e-09 -515.71464 0 Loop time of 0.827935 on 1 procs for 708 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.714641875 -515.714642872 -515.714642872 Force two-norm initial, final = 0.0253223 2.20107e-12 Force max component initial, final = 0.0247029 1.43652e-12 Final line search alpha, max atom move = 1 1.43652e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73528 | 0.73528 | 0.73528 | 0.0 | 88.81 Neigh | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.11 Comm | 0.021947 | 0.021947 | 0.021947 | 0.0 | 2.65 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.08 Other | | 0.06894 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25178 ave 25178 max 25178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25178 Ave neighs/atom = 217.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28467 -515.71208 -515.71208 9.5967538 9.2443148 -6.3673782 25.913325 -515.71208 0 28500 -515.71208 -515.71208 -0.059043222 -0.14907942 -0.14473282 0.11668257 -515.71208 0 28600 -515.71208 -515.71208 0.0079542378 0.0077462771 0.0086845172 0.0074319192 -515.71208 0 28700 -515.71208 -515.71208 -0.00019683913 -0.00024604054 -0.00017691663 -0.00016756023 -515.71208 0 28800 -515.71208 -515.71208 2.9994688e-05 2.1822031e-05 2.9243355e-05 3.8918678e-05 -515.71208 0 28900 -515.71208 -515.71208 -7.7174748e-08 -7.9131095e-08 -8.3565716e-08 -6.8827434e-08 -515.71208 0 28958 -515.71208 -515.71208 -1.693663e-08 -1.1437682e-08 -5.3152064e-09 -3.4057001e-08 -515.71208 0 Loop time of 0.580598 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.712081853 -515.712082516 -515.712082516 Force two-norm initial, final = 0.0223918 3.27684e-11 Force max component initial, final = 0.0204687 2.69012e-11 Final line search alpha, max atom move = 1 2.69012e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51509 | 0.51509 | 0.51509 | 0.0 | 88.72 Neigh | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.19 Comm | 0.015888 | 0.015888 | 0.015888 | 0.0 | 2.74 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.09 Other | | 0.0479 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28958 -515.7099 -515.7099 10.280145 17.467919 -7.7175577 21.090073 -515.7099 0 29000 -515.7099 -515.7099 -0.2271687 -0.28640399 -0.0517704 -0.34333169 -515.7099 0 29100 -515.7099 -515.7099 0.0001534121 -0.00093877827 0.0009684399 0.00043057466 -515.7099 0 29200 -515.7099 -515.7099 3.4130705e-06 2.3379933e-06 2.0768874e-06 5.8243309e-06 -515.7099 0 29300 -515.7099 -515.7099 5.2616856e-07 6.9386341e-07 3.2036836e-07 5.6427392e-07 -515.7099 0 29400 -515.7099 -515.7099 -2.0670054e-09 -5.5148646e-09 -4.926722e-09 4.2405705e-09 -515.7099 0 29500 -515.7099 -515.7099 -2.9701014e-10 -2.3954741e-09 -4.7815662e-09 6.2860099e-09 -515.7099 0 29577 -515.7099 -515.7099 -3.814473e-10 -1.0401687e-09 -1.0561829e-09 9.5200974e-10 -515.7099 0 Loop time of 0.720201 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.709901009 -515.709901521 -515.709901521 Force two-norm initial, final = 0.0225622 1.93161e-12 Force max component initial, final = 0.0166589 8.34283e-13 Final line search alpha, max atom move = 1 8.34283e-13 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64008 | 0.64008 | 0.64008 | 0.0 | 88.87 Neigh | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.13 Comm | 0.019052 | 0.019052 | 0.019052 | 0.0 | 2.65 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.09 Other | | 0.05937 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29577 -515.70809 -515.70809 13.377859 29.479473 -9.031634 19.685737 -515.70809 0 29600 -515.70809 -515.70809 1.1972562 -1.4167354 2.0620478 2.9464562 -515.70809 0 29700 -515.70809 -515.70809 0.28650359 -0.15798613 0.028106533 0.98939037 -515.70809 0 29728 -515.70809 -515.70809 0.072253782 -0.075035647 0.2268563 0.064940692 -515.70809 0 Loop time of 0.176838 on 1 procs for 151 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.708085537 -515.708086157 -515.708086157 Force two-norm initial, final = 0.0290014 0.000208369 Force max component initial, final = 0.0232858 0.000179196 Final line search alpha, max atom move = 1 0.000179196 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15731 | 0.15731 | 0.15731 | 0.0 | 88.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046563 | 0.0046563 | 0.0046563 | 0.0 | 2.63 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.08 Other | | 0.01468 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29728 -515.70663 -515.70663 9.1737441 27.202515 -10.032266 10.350984 -515.70663 0 29800 -515.70663 -515.70663 -0.0017132883 -0.0042720162 -0.008061668 0.0071938194 -515.70663 0 29900 -515.70663 -515.70663 -0.0060718118 -0.010942362 -0.0039944577 -0.0032786159 -515.70663 0 30000 -515.70663 -515.70663 8.9938397e-07 -1.0012341e-05 1.9381599e-05 -6.6711057e-06 -515.70663 0 30100 -515.70663 -515.70663 -5.9666807e-07 -6.1107089e-07 -6.3519888e-07 -5.4373444e-07 -515.70663 0 30200 -515.70663 -515.70663 -9.2225262e-09 -1.6214212e-08 4.2583399e-09 -1.5711707e-08 -515.70663 0 30300 -515.70663 -515.70663 -1.7052661e-09 1.0041481e-09 -1.9365274e-09 -4.1834191e-09 -515.70663 0 30336 -515.70663 -515.70663 2.4363784e-09 1.5370204e-09 1.0436166e-08 -4.6640506e-09 -515.70663 0 Loop time of 0.691851 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.706631131 -515.706631696 -515.706631696 Force two-norm initial, final = 0.024567 9.53236e-12 Force max component initial, final = 0.0214874 8.24368e-12 Final line search alpha, max atom move = 1 8.24368e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61639 | 0.61639 | 0.61639 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018232 | 0.018232 | 0.018232 | 0.0 | 2.64 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.08 Other | | 0.05656 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25188 ave 25188 max 25188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25188 Ave neighs/atom = 217.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30336 -515.70556 -515.70556 6.1801544 26.114894 -11.388792 3.814361 -515.70556 0 30400 -515.70556 -515.70556 -0.022941365 -0.14307385 0.057708881 0.016540879 -515.70556 0 30500 -515.70556 -515.70556 -0.0054439982 -0.00529805 -0.0037707373 -0.0072632073 -515.70556 0 30600 -515.70556 -515.70556 6.8522817e-06 1.0987717e-05 1.6599643e-06 7.9091632e-06 -515.70556 0 30700 -515.70556 -515.70556 1.7185317e-07 2.3638864e-07 1.2937306e-07 1.4979782e-07 -515.70556 0 30726 -515.70556 -515.70556 -1.8578448e-08 -2.4561561e-08 -1.7745496e-08 -1.3428287e-08 -515.70556 0 Loop time of 0.445603 on 1 procs for 390 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70555553 -515.705556507 -515.705556507 Force two-norm initial, final = 0.0231913 2.85826e-11 Force max component initial, final = 0.0206284 1.94013e-11 Final line search alpha, max atom move = 1 1.94013e-11 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39596 | 0.39596 | 0.39596 | 0.0 | 88.86 Neigh | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.26 Comm | 0.011839 | 0.011839 | 0.011839 | 0.0 | 2.66 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.08 Other | | 0.03618 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30726 -515.70486 -515.70486 8.8054132 33.354535 -12.420841 5.4825456 -515.70486 0 30781 -515.70486 -515.70486 0.10109845 0.16964181 0.15692046 -0.023266931 -515.70486 0 Loop time of 0.066798 on 1 procs for 55 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704856705 -515.704858013 -515.704858013 Force two-norm initial, final = 0.0289778 0.00026577 Force max component initial, final = 0.0263471 0.000134001 Final line search alpha, max atom move = 1 0.000134001 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059382 | 0.059382 | 0.059382 | 0.0 | 88.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.08 Other | | 0.005631 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30781 -515.70458 -515.70458 -6.2825718 8.7787571 -13.23172 -14.394752 -515.70458 0 30800 -515.70459 -515.70459 -0.41087208 -3.3292325 -1.0919354 3.1885517 -515.70459 0 30900 -515.70459 -515.70459 -2.973281 -1.6759079 -3.8241207 -3.4198145 -515.70459 0 31000 -515.70459 -515.70459 -0.26241651 0.38519924 0.40612076 -1.5785695 -515.70459 0 31100 -515.70459 -515.70459 -0.035687564 -0.11535027 -0.044816713 0.053104287 -515.70459 0 31200 -515.70459 -515.70459 0.00031132781 -0.00015574159 -0.00019329406 0.0012830191 -515.70459 0 31233 -515.70459 -515.70459 -0.00062893162 -0.00047970844 -0.0005429879 -0.00086409852 -515.70459 0 Loop time of 0.533114 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704584818 -515.704589172 -515.704589172 Force two-norm initial, final = 0.0188148 1.24417e-06 Force max component initial, final = 0.0113706 6.82563e-07 Final line search alpha, max atom move = 1 6.82563e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47159 | 0.47159 | 0.47159 | 0.0 | 88.46 Neigh | 0.003305 | 0.003305 | 0.003305 | 0.0 | 0.62 Comm | 0.014043 | 0.014043 | 0.014043 | 0.0 | 2.63 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.08 Other | | 0.04365 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31233 -515.70471 -515.70471 2.3752039 25.934983 -14.369144 -4.4402273 -515.70471 0 31300 -515.70472 -515.70472 -0.54397862 0.62616449 0.53073894 -2.7888393 -515.70472 0 31400 -515.70472 -515.70472 0.046924892 0.040672545 0.048158643 0.051943487 -515.70472 0 31500 -515.70472 -515.70472 0.00046484266 -0.0010536121 -0.0003794065 0.0028275466 -515.70472 0 31600 -515.70472 -515.70472 0.00016171813 0.0001567551 0.00016944084 0.00015895845 -515.70472 0 31700 -515.70472 -515.70472 -5.8740135e-09 -1.2825192e-08 2.9958236e-08 -3.4755085e-08 -515.70472 0 31800 -515.70472 -515.70472 3.3453179e-09 7.2728453e-09 -5.0522274e-09 7.8153359e-09 -515.70472 0 31884 -515.70472 -515.70472 -3.0288585e-09 -1.0005397e-08 2.7654935e-09 -1.8466717e-09 -515.70472 0 Loop time of 0.758409 on 1 procs for 651 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70471215 -515.704715705 -515.704715705 Force two-norm initial, final = 0.0250983 8.48788e-12 Force max component initial, final = 0.0204863 7.90329e-12 Final line search alpha, max atom move = 1 7.90329e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67334 | 0.67334 | 0.67334 | 0.0 | 88.78 Neigh | 0.002769 | 0.002769 | 0.002769 | 0.0 | 0.37 Comm | 0.019906 | 0.019906 | 0.019906 | 0.0 | 2.62 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.08 Other | | 0.06163 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31884 -515.70523 -515.70523 5.8379135 35.126063 -15.412277 -2.2000447 -515.70523 0 31900 -515.70524 -515.70524 -0.41425818 -1.5985144 3.3182996 -2.9625598 -515.70524 0 32000 -515.70524 -515.70524 -0.13497972 0.019318724 0.13385834 -0.55811622 -515.70524 0 32100 -515.70524 -515.70524 0.28612006 0.25541946 0.33404305 0.26889768 -515.70524 0 32103 -515.70524 -515.70524 0.11614603 0.067504272 0.097141561 0.18379225 -515.70524 0 Loop time of 0.259366 on 1 procs for 219 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.705233019 -515.70523729 -515.70523729 Force two-norm initial, final = 0.0316865 0.000188821 Force max component initial, final = 0.0277464 0.00014518 Final line search alpha, max atom move = 1 0.00014518 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23101 | 0.23101 | 0.23101 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067959 | 0.0067959 | 0.0067959 | 0.0 | 2.62 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.08 Other | | 0.0213 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32103 -515.70613 -515.70613 9.5845329 46.289544 -16.461157 -1.0747885 -515.70613 0 32200 -515.70613 -515.70613 0.097059929 0.11609183 0.14419294 0.030895018 -515.70613 0 32300 -515.70613 -515.70613 0.0029130434 0.016003149 0.0057714737 -0.013035492 -515.70613 0 32400 -515.70613 -515.70613 -0.0020117371 -0.003272605 -0.0053279592 0.0025653529 -515.70613 0 32500 -515.70613 -515.70613 1.6305745e-06 -0.0001390959 -5.870564e-05 0.00020269327 -515.70613 0 32508 -515.70613 -515.70613 2.1248876e-06 8.8132591e-05 -9.4433091e-05 1.2675163e-05 -515.70613 0 Loop time of 0.462612 on 1 procs for 405 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.706125737 -515.706130629 -515.706130629 Force two-norm initial, final = 0.0400403 1.03086e-07 Force max component initial, final = 0.0365646 7.45947e-08 Final line search alpha, max atom move = 1 7.45947e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41173 | 0.41173 | 0.41173 | 0.0 | 89.00 Neigh | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.21 Comm | 0.012233 | 0.012233 | 0.012233 | 0.0 | 2.64 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.08 Other | | 0.03724 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32508 -515.70739 -515.70739 2.1307947 41.468114 -17.93438 -17.14135 -515.70739 0 32600 -515.70741 -515.70741 6.1447632 -5.6223025 12.298927 11.757666 -515.70741 0 32700 -515.70742 -515.70742 -1.7764004 -0.32923158 -4.6653116 -0.33465787 -515.70742 0 32800 -515.70742 -515.70742 -1.6051837 -0.33509228 -2.4700453 -2.0104136 -515.70742 0 32900 -515.70742 -515.70742 -0.19958927 -0.26379729 -0.13784244 -0.19712808 -515.70742 0 33000 -515.70742 -515.70742 -0.029722788 -0.055380706 -0.002819765 -0.030967893 -515.70742 0 33100 -515.70742 -515.70742 -0.001522802 -0.0018858799 -0.00061451582 -0.0020680103 -515.70742 0 33108 -515.70742 -515.70742 -0.00092777803 -0.00038121976 -0.0025896232 0.0001875089 -515.70742 0 Loop time of 0.743892 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.707387008 -515.707417461 -515.707417461 Force two-norm initial, final = 0.0397019 2.27055e-06 Force max component initial, final = 0.0327562 2.0455e-06 Final line search alpha, max atom move = 1 2.0455e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63091 | 0.63091 | 0.63091 | 0.0 | 84.81 Neigh | 0.0323 | 0.0323 | 0.0323 | 0.0 | 4.34 Comm | 0.020772 | 0.020772 | 0.020772 | 0.0 | 2.79 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.08 Other | | 0.05922 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33108 -515.70913 -515.70913 -15.590848 42.321787 -21.054414 -68.039916 -515.70913 0 33200 -515.70914 -515.70914 -1.9528358 -2.120723 -1.6000003 -2.1377842 -515.70914 0 33300 -515.70914 -515.70914 0.10220033 0.081983291 0.025666552 0.19895114 -515.70914 0 33400 -515.70914 -515.70914 0.10249853 0.0037645385 0.21988272 0.083848346 -515.70914 0 33500 -515.70914 -515.70914 0.088319042 0.1231202 0.12399262 0.0178443 -515.70914 0 33600 -515.70914 -515.70914 0.0012930897 -0.0009051912 0.0024271268 0.0023573334 -515.70914 0 33700 -515.70914 -515.70914 7.3081745e-06 8.52802e-06 4.7793664e-06 8.6171371e-06 -515.70914 0 33800 -515.70914 -515.70914 2.3172356e-07 1.093115e-06 -1.0333782e-06 6.3543387e-07 -515.70914 0 33892 -515.70914 -515.70914 5.3079788e-08 1.8441504e-08 6.9867453e-08 7.0930405e-08 -515.70914 0 Loop time of 0.926835 on 1 procs for 784 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.709132273 -515.70914363 -515.70914363 Force two-norm initial, final = 0.0670641 8.04233e-11 Force max component initial, final = 0.0537438 5.60276e-11 Final line search alpha, max atom move = 1 5.60276e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82053 | 0.82053 | 0.82053 | 0.0 | 88.53 Neigh | 0.0047901 | 0.0047901 | 0.0047901 | 0.0 | 0.52 Comm | 0.024502 | 0.024502 | 0.024502 | 0.0 | 2.64 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.08 Other | | 0.07609 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33892 -515.71122 -515.71122 -2.5259022 45.045077 -20.475019 -32.147765 -515.71122 0 33900 -515.71123 -515.71123 2.0329552 3.759628 2.1309015 0.20833612 -515.71123 0 34000 -515.71123 -515.71123 -2.3652554 -0.31933807 -2.3017523 -4.4746758 -515.71123 0 34100 -515.71123 -515.71123 0.067235224 0.030342959 0.13711016 0.034252552 -515.71123 0 34200 -515.71123 -515.71123 0.14396304 0.11336485 0.28635376 0.032170499 -515.71123 0 34300 -515.71123 -515.71123 0.0067452616 -0.001952678 0.027399472 -0.0052110097 -515.71123 0 34400 -515.71123 -515.71123 9.435823e-05 -0.0002267742 6.7842164e-05 0.00044200673 -515.71123 0 34500 -515.71123 -515.71123 9.2470726e-05 1.6613183e-05 7.040581e-05 0.00019039318 -515.71123 0 34600 -515.71123 -515.71123 2.086857e-08 8.0695492e-08 5.6115323e-08 -7.4205106e-08 -515.71123 0 34700 -515.71123 -515.71123 1.2829152e-07 1.4725779e-07 9.9702656e-08 1.3791412e-07 -515.71123 0 34722 -515.71123 -515.71123 2.1566676e-11 5.3739896e-09 -1.3409571e-08 8.100281e-09 -515.71123 0 Loop time of 0.950551 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.711222045 -515.711230133 -515.711230133 Force two-norm initial, final = 0.0483198 2.37219e-11 Force max component initial, final = 0.0355803 1.05919e-11 Final line search alpha, max atom move = 1 1.05919e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84683 | 0.84683 | 0.84683 | 0.0 | 89.09 Neigh | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 0.15 Comm | 0.024605 | 0.024605 | 0.024605 | 0.0 | 2.59 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.08 Other | | 0.07672 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34722 -515.71375 -515.71375 -19.584688 35.134681 -22.660741 -71.228003 -515.71375 0 34800 -515.71377 -515.71377 0.54060618 -4.0711482 8.1717452 -2.4787784 -515.71377 0 34900 -515.71377 -515.71377 0.048520577 0.1270138 0.14476493 -0.126217 -515.71377 0 35000 -515.71377 -515.71377 0.0056293449 -0.033451702 -0.09173128 0.14207102 -515.71377 0 35100 -515.71377 -515.71377 -0.0012648917 -6.7522714e-05 -0.002276576 -0.0014505763 -515.71377 0 35200 -515.71377 -515.71377 -4.8976359e-06 -5.8451705e-06 -3.0064813e-06 -5.8412559e-06 -515.71377 0 35300 -515.71377 -515.71377 2.7725401e-08 3.762907e-08 2.3262358e-08 2.2284774e-08 -515.71377 0 35360 -515.71377 -515.71377 3.5989307e-09 1.4307282e-09 4.3865613e-09 4.9795025e-09 -515.71377 0 Loop time of 0.749619 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713753547 -515.713769247 -515.713769247 Force two-norm initial, final = 0.0669895 8.03954e-12 Force max component initial, final = 0.0562612 3.93323e-12 Final line search alpha, max atom move = 1 3.93323e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6586 | 0.6586 | 0.6586 | 0.0 | 87.86 Neigh | 0.00981 | 0.00981 | 0.00981 | 0.0 | 1.31 Comm | 0.019928 | 0.019928 | 0.019928 | 0.0 | 2.66 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.08 Other | | 0.06047 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35360 -515.71669 -515.71669 -18.648269 41.574886 -23.821294 -73.698398 -515.71669 0 35400 -515.7167 -515.7167 -1.8235306 0.24883344 -10.378676 4.6592506 -515.7167 0 35500 -515.7167 -515.7167 -0.63958339 -0.31576454 -3.6224819 2.0194963 -515.7167 0 35600 -515.7167 -515.7167 -0.32236126 -1.0883341 -0.68997486 0.81122518 -515.7167 0 35700 -515.71671 -515.71671 0.65265451 0.37919308 0.86262401 0.71614643 -515.71671 0 35800 -515.71671 -515.71671 -0.0030670274 -0.014148173 0.0048899336 5.7156745e-05 -515.71671 0 35900 -515.71671 -515.71671 0.0030126055 0.0014006962 -0.012060331 0.019697451 -515.71671 0 36000 -515.71671 -515.71671 0.0012319473 0.0028806661 -0.00097921151 0.0017943873 -515.71671 0 36100 -515.71671 -515.71671 -3.481193e-05 -0.00046702707 0.00034816453 1.4426756e-05 -515.71671 0 36145 -515.71671 -515.71671 -2.2531562e-07 -2.2164932e-07 -2.1735478e-07 -2.3694278e-07 -515.71671 0 Loop time of 0.923551 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.716687927 -515.716705029 -515.716705029 Force two-norm initial, final = 0.0712554 5.11917e-10 Force max component initial, final = 0.0582114 1.87154e-10 Final line search alpha, max atom move = 1 1.87154e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81497 | 0.81497 | 0.81497 | 0.0 | 88.24 Neigh | 0.0072527 | 0.0072527 | 0.0072527 | 0.0 | 0.79 Comm | 0.024795 | 0.024795 | 0.024795 | 0.0 | 2.68 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.08 Other | | 0.0756 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36145 -515.72003 -515.72003 -16.859518 47.790987 -24.856331 -73.513209 -515.72003 0 36200 -515.72004 -515.72004 -2.2292641 -1.0763589 -4.2060315 -1.4054018 -515.72004 0 36300 -515.72004 -515.72004 1.0011937 2.063911 0.4252435 0.51442665 -515.72004 0 36400 -515.72004 -515.72004 -0.69477238 -0.5781362 -1.2329523 -0.27322859 -515.72004 0 36500 -515.72004 -515.72004 0.049726179 0.049994106 0.052415449 0.046768983 -515.72004 0 36600 -515.72004 -515.72004 -0.00018705109 -0.00063293575 0.00094304679 -0.00087126431 -515.72004 0 36700 -515.72004 -515.72004 -6.8666651e-06 -1.1178734e-05 3.3319126e-06 -1.2753174e-05 -515.72004 0 36800 -515.72004 -515.72004 -7.255438e-09 -1.2642366e-07 -5.2252569e-08 1.5690991e-07 -515.72004 0 36900 -515.72004 -515.72004 9.8765317e-09 2.0984178e-08 7.0674549e-09 1.5779625e-09 -515.72004 0 36928 -515.72004 -515.72004 -4.0334345e-10 2.8744093e-09 -3.504512e-09 -5.7992769e-10 -515.72004 0 Loop time of 0.914356 on 1 procs for 783 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.720025221 -515.720043152 -515.720043152 Force two-norm initial, final = 0.073891 5.6873e-12 Force max component initial, final = 0.0580641 2.76798e-12 Final line search alpha, max atom move = 1 2.76798e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81066 | 0.81066 | 0.81066 | 0.0 | 88.66 Neigh | 0.004297 | 0.004297 | 0.004297 | 0.0 | 0.47 Comm | 0.024119 | 0.024119 | 0.024119 | 0.0 | 2.64 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.09 Other | | 0.07433 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36928 -515.72375 -515.72375 -14.885479 54.080173 -25.862441 -72.874168 -515.72375 0 37000 -515.72377 -515.72377 0.57524785 -4.4311704 3.7378819 2.419032 -515.72377 0 37100 -515.72377 -515.72377 0.17040124 0.11201856 0.42017781 -0.020992638 -515.72377 0 37200 -515.72377 -515.72377 0.036221442 0.43231853 0.0091607903 -0.332815 -515.72377 0 37300 -515.72377 -515.72377 -0.0076693436 -0.050080962 -0.10257389 0.12964682 -515.72377 0 37400 -515.72377 -515.72377 -3.6498305e-05 -0.00011466928 -1.0818963e-05 1.5993327e-05 -515.72377 0 37500 -515.72377 -515.72377 -4.6134125e-05 -9.4971254e-05 -1.2144235e-05 -3.1286886e-05 -515.72377 0 37600 -515.72377 -515.72377 -1.332721e-07 -1.1412122e-07 -1.4421913e-07 -1.4147594e-07 -515.72377 0 37625 -515.72377 -515.72377 -8.3065937e-09 -8.708492e-09 -3.7691605e-09 -1.2442129e-08 -515.72377 0 Loop time of 0.806369 on 1 procs for 697 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.723748202 -515.72376688 -515.72376688 Force two-norm initial, final = 0.0765095 1.82933e-11 Force max component initial, final = 0.0575583 9.82734e-12 Final line search alpha, max atom move = 1 9.82734e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71358 | 0.71358 | 0.71358 | 0.0 | 88.49 Neigh | 0.0061722 | 0.0061722 | 0.0061722 | 0.0 | 0.77 Comm | 0.021172 | 0.021172 | 0.021172 | 0.0 | 2.63 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.08 Other | | 0.06464 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37625 -515.72784 -515.72784 -12.93716 60.31611 -26.853506 -72.274084 -515.72784 0 37700 -515.72786 -515.72786 0.70661366 0.23526823 3.2210528 -1.33648 -515.72786 0 37800 -515.72786 -515.72786 0.19449051 2.6359782 -1.0972414 -0.95526523 -515.72786 0 37900 -515.72786 -515.72786 -0.37048265 -0.5654924 0.045623978 -0.59157952 -515.72786 0 38000 -515.72786 -515.72786 0.010127131 0.0053448198 0.0056435615 0.019393013 -515.72786 0 38100 -515.72786 -515.72786 4.5877949e-06 4.6909837e-06 6.1388594e-06 2.9335416e-06 -515.72786 0 38200 -515.72786 -515.72786 1.6156934e-07 2.817505e-07 4.248281e-07 -2.2187057e-07 -515.72786 0 38284 -515.72786 -515.72786 3.8253087e-09 5.5069983e-09 1.0177611e-08 -4.2086829e-09 -515.72786 0 Loop time of 0.756344 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.727839068 -515.727858478 -515.727858478 Force two-norm initial, final = 0.0793537 1.04416e-11 Force max component initial, final = 0.0570834 8.03838e-12 Final line search alpha, max atom move = 1 8.03838e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67149 | 0.67149 | 0.67149 | 0.0 | 88.78 Neigh | 0.0034153 | 0.0034153 | 0.0034153 | 0.0 | 0.45 Comm | 0.019793 | 0.019793 | 0.019793 | 0.0 | 2.62 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.09 Other | | 0.06088 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38284 -515.73228 -515.73228 -11.122446 66.486604 -27.839133 -72.01481 -515.73228 0 38300 -515.7323 -515.7323 3.9405254 -0.53625103 8.243117 4.1147102 -515.7323 0 38400 -515.7323 -515.7323 2.3386435 5.796349 -1.9759621 3.1955436 -515.7323 0 38500 -515.7323 -515.7323 -0.98767648 -2.243758 -1.3774269 0.65815542 -515.7323 0 38600 -515.7323 -515.7323 -0.59856112 0.090349291 -0.67747867 -1.208554 -515.7323 0 38700 -515.7323 -515.7323 -0.20349036 -0.34202667 -0.067757014 -0.2006874 -515.7323 0 38800 -515.7323 -515.7323 -0.010019823 0.0050674054 -0.014031199 -0.021095676 -515.7323 0 38900 -515.7323 -515.7323 -0.00036538324 0.00066439169 -0.0015567124 -0.000203829 -515.7323 0 39000 -515.7323 -515.7323 1.3432559e-06 2.6513208e-07 9.5542444e-08 3.6690932e-06 -515.7323 0 39100 -515.7323 -515.7323 3.6398008e-08 2.9759487e-07 -1.9214711e-07 3.7462653e-09 -515.7323 0 39180 -515.7323 -515.7323 -3.2764731e-09 -1.0711604e-09 -1.3333333e-08 4.5750746e-09 -515.7323 0 Loop time of 1.0411 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.732279245 -515.732299482 -515.732299482 Force two-norm initial, final = 0.0825513 1.20479e-11 Force max component initial, final = 0.0568777 1.05307e-11 Final line search alpha, max atom move = 1 1.05307e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92486 | 0.92486 | 0.92486 | 0.0 | 88.83 Neigh | 0.0028775 | 0.0028775 | 0.0028775 | 0.0 | 0.28 Comm | 0.027229 | 0.027229 | 0.027229 | 0.0 | 2.62 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.08 Other | | 0.08509 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39180 -515.73707 -515.73707 -70.687366 65.892283 -35.80457 -242.14981 -515.73707 0 39200 -515.73713 -515.73713 -18.65083 -12.357274 -19.655441 -23.939775 -515.73713 0 39300 -515.73716 -515.73716 1.3388647 -6.6582399 4.0358718 6.6389621 -515.73716 0 39400 -515.73716 -515.73716 -0.16888665 -0.38923321 -0.27809216 0.16066543 -515.73716 0 39500 -515.73716 -515.73716 -0.16457173 0.16493372 -0.1771599 -0.48148901 -515.73716 0 39600 -515.73716 -515.73716 0.011584039 0.011338376 -0.010092814 0.033506555 -515.73716 0 39700 -515.73716 -515.73716 0.010990775 -0.0004697722 0.02009717 0.013344929 -515.73716 0 39800 -515.73716 -515.73716 0.00013540927 1.9546368e-05 -0.00010618044 0.00049286189 -515.73716 0 39900 -515.73716 -515.73716 0.00011208479 0.00047820938 -0.00022190251 7.9947514e-05 -515.73716 0 39943 -515.73716 -515.73716 7.6933912e-06 4.5219248e-06 1.0903888e-05 7.6543607e-06 -515.73716 0 Loop time of 0.909597 on 1 procs for 763 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.737069134 -515.737163122 -515.737163122 Force two-norm initial, final = 0.201906 1.1126e-08 Force max component initial, final = 0.191249 8.61132e-09 Final line search alpha, max atom move = 1 8.61132e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79481 | 0.79481 | 0.79481 | 0.0 | 87.38 Neigh | 0.016759 | 0.016759 | 0.016759 | 0.0 | 1.84 Comm | 0.024283 | 0.024283 | 0.024283 | 0.0 | 2.67 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.08 Other | | 0.07289 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25185 ave 25185 max 25185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25185 Ave neighs/atom = 217.112 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39943 -515.7423 -515.7423 -1.8744462 79.729476 -29.312597 -56.040218 -515.7423 0 40000 -515.74232 -515.74232 -2.1059513 -3.0785164 -0.83218458 -2.4071529 -515.74232 0 40100 -515.74232 -515.74232 -0.50725824 -1.5242345 0.21779752 -0.21533769 -515.74232 0 40200 -515.74233 -515.74233 -0.046105059 -0.19108523 0.78848704 -0.73571699 -515.74233 0 40300 -515.74233 -515.74233 -0.0003784701 0.0029054049 2.7745457e-05 -0.0040685606 -515.74233 0 40400 -515.74233 -515.74233 0.00033638103 5.3532239e-05 0.00040786765 0.0005477432 -515.74233 0 40500 -515.74233 -515.74233 1.6877077e-05 8.5360461e-05 -3.1553832e-05 -3.1753977e-06 -515.74233 0 40600 -515.74233 -515.74233 1.2679864e-07 5.9115322e-07 -9.1784157e-07 7.0708429e-07 -515.74233 0 40700 -515.74233 -515.74233 -3.7059379e-09 1.3946797e-09 -7.4198317e-09 -5.0926616e-09 -515.74233 0 40764 -515.74233 -515.74233 -1.1338628e-08 2.45101e-10 -1.3011431e-08 -2.1249554e-08 -515.74233 0 Loop time of 0.946572 on 1 procs for 821 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.742304927 -515.742325078 -515.742325078 Force two-norm initial, final = 0.0825401 2.06727e-11 Force max component initial, final = 0.0629666 1.67822e-11 Final line search alpha, max atom move = 1 1.67822e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84098 | 0.84098 | 0.84098 | 0.0 | 88.84 Neigh | 0.0024579 | 0.0024579 | 0.0024579 | 0.0 | 0.26 Comm | 0.024881 | 0.024881 | 0.024881 | 0.0 | 2.63 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.08 Other | | 0.07736 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40764 -515.74776 -515.74776 -13.815908 84.277164 -31.794211 -93.930675 -515.74776 0 40800 -515.74778 -515.74778 -0.48634685 -2.4060787 1.2854236 -0.3383855 -515.74778 0 40900 -515.74779 -515.74779 -0.81611889 0.43730778 -1.6158314 -1.2698331 -515.74779 0 41000 -515.74779 -515.74779 -0.32158842 0.25028899 -0.68276739 -0.53228687 -515.74779 0 41100 -515.74779 -515.74779 0.18250705 0.071080336 0.082662206 0.39377862 -515.74779 0 41200 -515.74779 -515.74779 -0.00049772742 -0.0039604779 -0.0042023337 0.0066696293 -515.74779 0 41300 -515.74779 -515.74779 -6.1816011e-06 -2.7525772e-05 -7.3384859e-05 8.2365828e-05 -515.74779 0 41400 -515.74779 -515.74779 -4.193142e-07 7.0251026e-07 -1.0646652e-06 -8.9578767e-07 -515.74779 0 41500 -515.74779 -515.74779 -4.929073e-09 -2.6428719e-09 -1.1017109e-08 -1.1272385e-09 -515.74779 0 41549 -515.74779 -515.74779 -6.1964125e-09 -1.2842879e-08 3.6236869e-09 -9.3700457e-09 -515.74779 0 Loop time of 0.93458 on 1 procs for 785 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.747759185 -515.74778762 -515.74778762 Force two-norm initial, final = 0.104794 1.33789e-11 Force max component initial, final = 0.0741813 1.01421e-11 Final line search alpha, max atom move = 1 1.01421e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82463 | 0.82463 | 0.82463 | 0.0 | 88.24 Neigh | 0.0075338 | 0.0075338 | 0.0075338 | 0.0 | 0.81 Comm | 0.024662 | 0.024662 | 0.024662 | 0.0 | 2.64 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.08 Other | | 0.07683 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41549 -515.75351 -515.75351 -12.295766 91.131199 -32.808461 -95.210036 -515.75351 0 41600 -515.75354 -515.75354 -2.5030778 -6.4050041 -1.988532 0.88430272 -515.75354 0 41700 -515.75354 -515.75354 -0.96432826 0.52662017 -1.8243032 -1.5953017 -515.75354 0 41800 -515.75354 -515.75354 1.0139618 1.3075612 0.87096983 0.86335431 -515.75354 0 41900 -515.75354 -515.75354 -0.16326306 -0.035458261 -0.30061795 -0.15371299 -515.75354 0 42000 -515.75354 -515.75354 -0.071041139 -0.088398596 -0.087132209 -0.037592613 -515.75354 0 42100 -515.75354 -515.75354 -1.5722153e-05 -0.00054410797 0.00032293584 0.00017400566 -515.75354 0 42200 -515.75354 -515.75354 1.1510305e-05 6.9072679e-05 -0.00012264257 8.8100806e-05 -515.75354 0 42300 -515.75354 -515.75354 -7.1083618e-07 -1.0905287e-06 -2.9410228e-07 -7.4787757e-07 -515.75354 0 42400 -515.75354 -515.75354 1.6687828e-08 -8.9248429e-08 1.4675779e-07 -7.445873e-09 -515.75354 0 42415 -515.75354 -515.75354 -1.456357e-08 -2.2724638e-08 -2.5891111e-08 4.9250391e-09 -515.75354 0 Loop time of 1.01445 on 1 procs for 866 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.753508059 -515.753537573 -515.753537573 Force two-norm initial, final = 0.109268 3.8805e-11 Force max component initial, final = 0.0751902 2.04467e-11 Final line search alpha, max atom move = 1 2.04467e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89717 | 0.89717 | 0.89717 | 0.0 | 88.44 Neigh | 0.0078957 | 0.0078957 | 0.0078957 | 0.0 | 0.78 Comm | 0.026469 | 0.026469 | 0.026469 | 0.0 | 2.61 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.08 Other | | 0.08192 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42415 -515.75952 -515.75952 -7.8828598 103.34769 -33.689768 -93.3065 -515.75952 0 42500 -515.75954 -515.75954 -5.8434368 -3.0974056 -7.9223594 -6.5105454 -515.75954 0 42600 -515.75955 -515.75955 0.038471833 -0.10908643 -0.0011409261 0.22564286 -515.75955 0 42700 -515.75955 -515.75955 -0.12204335 -0.099635283 -0.12264533 -0.14384944 -515.75955 0 42800 -515.75955 -515.75955 0.01607015 0.035440761 0.010869936 0.0018997512 -515.75955 0 42900 -515.75955 -515.75955 2.0121791e-05 2.9396659e-05 -0.00010810505 0.00013907376 -515.75955 0 42917 -515.75955 -515.75955 -4.5322322e-07 -4.718192e-06 6.3821714e-07 2.7203052e-06 -515.75955 0 Loop time of 0.60376 on 1 procs for 502 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.759515793 -515.759545324 -515.759545324 Force two-norm initial, final = 0.115052 3.91935e-08 Force max component initial, final = 0.0816151 7.21219e-09 Final line search alpha, max atom move = 1 7.21219e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52888 | 0.52888 | 0.52888 | 0.0 | 87.60 Neigh | 0.0090797 | 0.0090797 | 0.0090797 | 0.0 | 1.50 Comm | 0.016754 | 0.016754 | 0.016754 | 0.0 | 2.77 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.08 Other | | 0.04842 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42917 -515.76574 -515.76574 -5.7124393 109.20096 -34.518743 -91.81953 -515.76574 0 43000 -515.76577 -515.76577 0.19581914 1.2775425 2.639599 -3.3296841 -515.76577 0 43100 -515.76577 -515.76577 -0.10894121 0.29591873 0.20135237 -0.82409474 -515.76577 0 43200 -515.76577 -515.76577 -0.1598816 -0.37039981 -0.10999288 0.00074789231 -515.76577 0 43300 -515.76577 -515.76577 -0.0015484568 -0.0023817557 0.033149372 -0.035412987 -515.76577 0 43400 -515.76577 -515.76577 -5.3031144e-06 -3.2952914e-06 -1.3340442e-05 7.2639028e-07 -515.76577 0 43476 -515.76577 -515.76577 3.3002117e-08 -7.8992856e-08 7.216908e-08 1.0583013e-07 -515.76577 0 Loop time of 0.661731 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.765744905 -515.765774527 -515.765774527 Force two-norm initial, final = 0.117832 1.24763e-10 Force max component initial, final = 0.0862361 8.35769e-11 Final line search alpha, max atom move = 1 8.35769e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58585 | 0.58585 | 0.58585 | 0.0 | 88.53 Neigh | 0.004555 | 0.004555 | 0.004555 | 0.0 | 0.69 Comm | 0.017326 | 0.017326 | 0.017326 | 0.0 | 2.62 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.08 Other | | 0.05337 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43476 -515.77218 -515.77218 -6.5630348 106.55413 -35.242846 -91.000387 -515.77218 0 43500 -515.77221 -515.77221 -0.85850213 -10.276584 2.6109037 5.0901739 -515.77221 0 43600 -515.77221 -515.77221 -0.15672873 -0.67027363 -0.10792867 0.30801611 -515.77221 0 43700 -515.77221 -515.77221 -0.013558791 -0.010739668 -0.02582991 -0.0041067961 -515.77221 0 43800 -515.77221 -515.77221 -7.1016345e-05 0.00043990847 -0.00022454889 -0.00042840862 -515.77221 0 43900 -515.77221 -515.77221 -3.6046415e-07 5.9444266e-06 -4.472198e-06 -2.553621e-06 -515.77221 0 44000 -515.77221 -515.77221 -3.3903699e-09 -6.5114164e-09 -1.078957e-10 -3.5517975e-09 -515.77221 0 44043 -515.77221 -515.77221 2.9486608e-09 7.749001e-09 1.7209096e-09 -6.2392827e-10 -515.77221 0 Loop time of 0.670341 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.772184006 -515.772213953 -515.772213953 Force two-norm initial, final = 0.116114 6.6217e-12 Force max component initial, final = 0.0841446 6.11894e-12 Final line search alpha, max atom move = 1 6.11894e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58313 | 0.58313 | 0.58313 | 0.0 | 86.99 Neigh | 0.015134 | 0.015134 | 0.015134 | 0.0 | 2.26 Comm | 0.018014 | 0.018014 | 0.018014 | 0.0 | 2.69 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.08 Other | | 0.05341 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44043 -515.77881 -515.77881 -13.414595 87.534214 -35.953307 -91.824692 -515.77881 0 44100 -515.77884 -515.77884 -1.4027368 -12.590673 -3.9127833 12.295246 -515.77884 0 44200 -515.77884 -515.77884 -0.34210108 -0.45047919 -0.37339416 -0.20242989 -515.77884 0 44300 -515.77884 -515.77884 -0.037006573 -0.0035481017 -0.2248494 0.11737779 -515.77884 0 44400 -515.77884 -515.77884 0.074479127 0.053312192 0.11110914 0.059016049 -515.77884 0 44450 -515.77884 -515.77884 -0.17581345 -0.13110428 -0.18297169 -0.21336436 -515.77884 0 Loop time of 0.472499 on 1 procs for 407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.778811918 -515.778842771 -515.778842771 Force two-norm initial, final = 0.106501 0.000245309 Force max component initial, final = 0.0725118 0.000168493 Final line search alpha, max atom move = 1 0.000168493 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41791 | 0.41791 | 0.41791 | 0.0 | 88.45 Neigh | 0.0043371 | 0.0043371 | 0.0043371 | 0.0 | 0.92 Comm | 0.01241 | 0.01241 | 0.01241 | 0.0 | 2.63 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.09 Other | | 0.03735 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44450 -515.78563 -515.78563 1.4266372 126.89106 -36.795766 -85.815378 -515.78563 0 44500 -515.78566 -515.78566 -3.7692473 -4.8049398 -5.7032044 -0.79959781 -515.78566 0 44600 -515.78566 -515.78566 -0.10792589 -0.16035365 -0.028433176 -0.13499083 -515.78566 0 44700 -515.78566 -515.78566 0.085737595 0.0688879 0.10058857 0.087736314 -515.78566 0 44800 -515.78566 -515.78566 -0.018975474 -0.15392977 0.058059076 0.038944271 -515.78566 0 44830 -515.78566 -515.78566 0.0036803709 0.0035770305 0.0038076311 0.0036564512 -515.78566 0 Loop time of 0.478781 on 1 procs for 380 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.785633854 -515.785662839 -515.785662839 Force two-norm initial, final = 0.12621 7.25917e-06 Force max component initial, final = 0.100201 3.00675e-06 Final line search alpha, max atom move = 1 3.00675e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41661 | 0.41661 | 0.41661 | 0.0 | 87.01 Neigh | 0.010178 | 0.010178 | 0.010178 | 0.0 | 2.13 Comm | 0.012545 | 0.012545 | 0.012545 | 0.0 | 2.62 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.09 Other | | 0.03895 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44830 -515.79259 -515.79259 -13.307158 93.975948 -45.539597 -88.357823 -515.79259 0 44900 -515.79262 -515.79262 -0.14891468 -1.4518809 -1.0250268 2.0301637 -515.79262 0 45000 -515.79262 -515.79262 -0.2774119 -0.35186749 -0.13514453 -0.34522369 -515.79262 0 45100 -515.79262 -515.79262 0.0017731602 0.00080799529 0.011689908 -0.0071784227 -515.79262 0 45200 -515.79262 -515.79262 4.2957897e-05 5.5854111e-05 3.3115845e-05 3.9903734e-05 -515.79262 0 45300 -515.79262 -515.79262 -8.9216017e-08 -4.1734103e-08 -1.0748154e-07 -1.1843241e-07 -515.79262 0 45355 -515.79262 -515.79262 3.4471595e-09 2.2439924e-09 5.0164343e-09 3.0810519e-09 -515.79262 0 Loop time of 0.650732 on 1 procs for 525 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.792592561 -515.792623088 -515.792623088 Force two-norm initial, final = 0.110366 6.21228e-12 Force max component initial, final = 0.0742084 3.96123e-12 Final line search alpha, max atom move = 1 3.96123e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57107 | 0.57107 | 0.57107 | 0.0 | 87.76 Neigh | 0.0081723 | 0.0081723 | 0.0081723 | 0.0 | 1.26 Comm | 0.01742 | 0.01742 | 0.01742 | 0.0 | 2.68 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.08 Other | | 0.05339 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45355 -515.79968 -515.79968 6.5388869 127.73831 -28.049385 -80.072267 -515.79968 0 45400 -515.79971 -515.79971 -6.1665245 -5.8210173 -16.383544 3.7049874 -515.79971 0 45500 -515.79971 -515.79971 -0.54560828 0.2753941 -0.99392795 -0.91829098 -515.79971 0 45600 -515.79971 -515.79971 0.086146456 -0.54477647 0.19540379 0.60781205 -515.79971 0 45700 -515.79971 -515.79971 0.028621472 0.13790424 0.038544191 -0.090584011 -515.79971 0 45800 -515.79971 -515.79971 -0.0013176412 0.0017678959 -0.0067257126 0.001004893 -515.79971 0 45834 -515.79971 -515.79971 0.00012657832 0.00011184067 0.0002510251 1.6869196e-05 -515.79971 0 Loop time of 0.561827 on 1 procs for 479 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.79968433 -515.7997116 -515.7997116 Force two-norm initial, final = 0.122897 9.83909e-07 Force max component initial, final = 0.100867 2.1898e-07 Final line search alpha, max atom move = 1 2.1898e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49589 | 0.49589 | 0.49589 | 0.0 | 88.26 Neigh | 0.0053108 | 0.0053108 | 0.0053108 | 0.0 | 0.95 Comm | 0.014845 | 0.014845 | 0.014845 | 0.0 | 2.64 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.08 Other | | 0.04523 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45834 -515.8069 -515.8069 -20.193533 75.27411 -50.021711 -85.832998 -515.8069 0 45900 -515.80693 -515.80693 0.93041815 1.3173751 3.2775884 -1.8037091 -515.80693 0 46000 -515.80693 -515.80693 -0.16925576 1.2017502 -0.74614415 -0.96337338 -515.80693 0 46100 -515.80693 -515.80693 -0.13627834 0.019837648 -0.86763846 0.43896581 -515.80693 0 46200 -515.80693 -515.80693 -0.27777099 0.22313448 -0.64221043 -0.41423701 -515.80693 0 46300 -515.80693 -515.80693 0.0015138575 0.0014971209 0.00073622765 0.002308224 -515.80693 0 46366 -515.80693 -515.80693 0.00020963624 0.0017246726 -0.0058395637 0.0047437998 -515.80693 0 Loop time of 0.623988 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.806899824 -515.806930211 -515.806930211 Force two-norm initial, final = 0.101109 6.21025e-06 Force max component initial, final = 0.0677766 4.61109e-06 Final line search alpha, max atom move = 1 4.61109e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55188 | 0.55188 | 0.55188 | 0.0 | 88.44 Neigh | 0.0052874 | 0.0052874 | 0.0052874 | 0.0 | 0.85 Comm | 0.016456 | 0.016456 | 0.016456 | 0.0 | 2.64 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.08 Other | | 0.04973 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25163 ave 25163 max 25163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25163 Ave neighs/atom = 216.922 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46366 -515.81418 -515.81418 -14.56829 87.521986 -49.927063 -81.299793 -515.81418 0 46400 -515.8142 -515.8142 -3.5937825 -2.8146208 -5.9620944 -2.0046323 -515.8142 0 46500 -515.81421 -515.81421 -0.23921024 -1.2906633 -1.0546144 1.627647 -515.81421 0 46600 -515.81421 -515.81421 -0.8787747 -0.19329173 -0.72501797 -1.7180144 -515.81421 0 46700 -515.81421 -515.81421 0.10298468 -0.14481075 0.74917572 -0.29541094 -515.81421 0 46800 -515.81421 -515.81421 -0.0064747351 -0.0013089624 -0.00087908151 -0.017236161 -515.81421 0 46900 -515.81421 -515.81421 1.553501e-07 2.2793847e-08 -9.6456443e-06 1.0088901e-05 -515.81421 0 47000 -515.81421 -515.81421 1.66904e-07 6.164315e-07 1.8264609e-07 -2.9836559e-07 -515.81421 0 47065 -515.81421 -515.81421 1.4394159e-08 9.6903666e-09 -8.1972439e-09 4.1689355e-08 -515.81421 0 Loop time of 0.829402 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.814177391 -515.814206093 -515.814206093 Force two-norm initial, final = 0.104687 3.56225e-11 Force max component initial, final = 0.0691088 3.29193e-11 Final line search alpha, max atom move = 1 3.29193e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73435 | 0.73435 | 0.73435 | 0.0 | 88.54 Neigh | 0.0051239 | 0.0051239 | 0.0051239 | 0.0 | 0.62 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 2.62 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.08 Other | | 0.06733 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47065 -515.82146 -515.82146 -8.4205439 98.208863 -47.217988 -76.252507 -515.82146 0 47100 -515.82148 -515.82148 -1.4594835 0.22000126 11.729963 -16.328414 -515.82148 0 47200 -515.82148 -515.82148 -0.72845627 -2.9127012 -1.8244008 2.5517332 -515.82148 0 47300 -515.82148 -515.82148 -0.020607301 -1.3769472 1.0659947 0.24913058 -515.82148 0 47400 -515.82148 -515.82148 -0.50556617 -1.1402626 -0.071518818 -0.30491714 -515.82148 0 47500 -515.82148 -515.82148 -0.0045417997 -0.0056275992 -0.019072837 0.011075037 -515.82148 0 47600 -515.82148 -515.82148 -0.0005042384 -0.00070132877 -0.00060052425 -0.00021086218 -515.82148 0 47700 -515.82148 -515.82148 -3.6203954e-06 -6.5851241e-06 -1.1756845e-06 -3.1003777e-06 -515.82148 0 47766 -515.82148 -515.82148 -1.7858499e-06 -1.2116806e-06 -8.39751e-06 4.2516408e-06 -515.82148 0 Loop time of 0.834899 on 1 procs for 701 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.821457942 -515.821484722 -515.821484722 Force two-norm initial, final = 0.107252 7.93371e-09 Force max component initial, final = 0.077546 6.63071e-09 Final line search alpha, max atom move = 1 6.63071e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73531 | 0.73531 | 0.73531 | 0.0 | 88.07 Neigh | 0.010185 | 0.010185 | 0.010185 | 0.0 | 1.22 Comm | 0.021996 | 0.021996 | 0.021996 | 0.0 | 2.63 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.08 Other | | 0.06659 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47766 -515.82873 -515.82873 -22.144487 75.550892 -65.013005 -76.971349 -515.82873 0 47800 -515.82876 -515.82876 -2.5151071 -5.1566646 -2.7419094 0.35325272 -515.82876 0 47900 -515.82876 -515.82876 -0.70253466 -0.77890659 0.072324432 -1.4010218 -515.82876 0 48000 -515.82876 -515.82876 -0.0062662667 -0.0060032906 -0.0067860357 -0.0060094739 -515.82876 0 48100 -515.82876 -515.82876 3.6054382e-05 -0.00023732155 -0.00063187835 0.00097736304 -515.82876 0 48200 -515.82876 -515.82876 -2.1504699e-07 -2.0286954e-07 -1.9128171e-07 -2.5098973e-07 -515.82876 0 48300 -515.82876 -515.82876 9.0907484e-08 1.2366589e-07 3.7755306e-08 1.1130125e-07 -515.82876 0 48342 -515.82876 -515.82876 1.712531e-08 -4.0776971e-09 5.194388e-08 3.5097476e-09 -515.82876 0 Loop time of 0.692444 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.828731064 -515.828758699 -515.828758699 Force two-norm initial, final = 0.101969 4.25159e-11 Force max component initial, final = 0.0607758 4.10144e-11 Final line search alpha, max atom move = 1 4.10144e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61221 | 0.61221 | 0.61221 | 0.0 | 88.41 Neigh | 0.0053108 | 0.0053108 | 0.0053108 | 0.0 | 0.77 Comm | 0.018183 | 0.018183 | 0.018183 | 0.0 | 2.63 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.08 Other | | 0.05606 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48342 -515.83589 -515.83589 -19.328274 80.19138 -65.923105 -72.253096 -515.83589 0 48400 -515.83592 -515.83592 -1.0785385 -0.97313033 3.4240553 -5.6865406 -515.83592 0 48500 -515.83592 -515.83592 1.1691589 1.6468069 0.92672335 0.93394646 -515.83592 0 48600 -515.83592 -515.83592 0.014449564 -0.01248591 0.59912817 -0.54329357 -515.83592 0 48700 -515.83592 -515.83592 0.0048942459 0.0012197311 -0.0053322591 0.018795266 -515.83592 0 48717 -515.83592 -515.83592 0.012780886 0.054432495 -0.081092035 0.065002197 -515.83592 0 Loop time of 0.451666 on 1 procs for 375 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.835893214 -515.835919124 -515.835919124 Force two-norm initial, final = 0.102249 0.000115915 Force max component initial, final = 0.063317 6.40284e-05 Final line search alpha, max atom move = 1 6.40284e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39836 | 0.39836 | 0.39836 | 0.0 | 88.20 Neigh | 0.0043118 | 0.0043118 | 0.0043118 | 0.0 | 0.95 Comm | 0.01196 | 0.01196 | 0.01196 | 0.0 | 2.65 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.08 Other | | 0.03657 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48717 -515.84292 -515.84292 -14.552736 87.778654 -64.937062 -66.499799 -515.84292 0 48800 -515.84294 -515.84294 -4.3583366 -5.8607795 -1.9354374 -5.278793 -515.84294 0 48900 -515.84294 -515.84294 0.081664155 -0.1437175 0.4212667 -0.032556736 -515.84294 0 48938 -515.84294 -515.84294 -0.060262597 -0.05587123 -0.043300743 -0.081615819 -515.84294 0 Loop time of 0.269135 on 1 procs for 221 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.842916204 -515.84293986 -515.84293986 Force two-norm initial, final = 0.103113 9.30371e-05 Force max component initial, final = 0.0693064 6.44416e-05 Final line search alpha, max atom move = 1 6.44416e-05 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23691 | 0.23691 | 0.23691 | 0.0 | 88.03 Neigh | 0.002919 | 0.002919 | 0.002919 | 0.0 | 1.08 Comm | 0.0071261 | 0.0071261 | 0.0071261 | 0.0 | 2.65 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.08 Other | | 0.02191 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48938 -515.84975 -515.84975 -16.571372 83.537013 -70.637714 -62.613416 -515.84975 0 49000 -515.84977 -515.84977 -4.5805469 -0.78833848 -7.2865019 -5.6668003 -515.84977 0 49100 -515.84977 -515.84977 0.22797176 0.16629788 0.29790422 0.21971318 -515.84977 0 49200 -515.84977 -515.84977 -0.024008487 0.079521705 -0.012210509 -0.13933666 -515.84977 0 49300 -515.84977 -515.84977 -8.3775009e-05 -0.0021359931 0.0024229889 -0.00053832082 -515.84977 0 49349 -515.84977 -515.84977 -0.00067490456 0.00044726363 -0.0024958156 2.3838319e-05 -515.84977 0 Loop time of 0.468554 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.849748818 -515.84977125 -515.84977125 Force two-norm initial, final = 0.101643 2.02012e-06 Force max component initial, final = 0.0659564 1.97059e-06 Final line search alpha, max atom move = 1 1.97059e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41492 | 0.41492 | 0.41492 | 0.0 | 88.55 Neigh | 0.0043471 | 0.0043471 | 0.0043471 | 0.0 | 0.93 Comm | 0.012157 | 0.012157 | 0.012157 | 0.0 | 2.59 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.09 Other | | 0.03664 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49349 -515.85634 -515.85634 -11.872359 90.156602 -69.661835 -56.111844 -515.85634 0 49400 -515.85636 -515.85636 -0.68288362 1.7495806 -3.6643727 -0.13385879 -515.85636 0 49500 -515.85636 -515.85636 -0.81285989 1.5666993 -1.315658 -2.689621 -515.85636 0 49600 -515.85636 -515.85636 -0.0062719587 -0.076008723 0.086877976 -0.029685129 -515.85636 0 49700 -515.85636 -515.85636 0.0048796543 0.0041756844 0.0054829963 0.0049802821 -515.85636 0 49800 -515.85636 -515.85636 -3.5366365e-06 -6.3068363e-07 -6.599219e-06 -3.3800068e-06 -515.85636 0 49899 -515.85636 -515.85636 7.8234722e-08 1.2010484e-07 2.7291185e-08 8.7308137e-08 -515.85636 0 Loop time of 0.695739 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.856340379 -515.856360445 -515.856360445 Force two-norm initial, final = 0.102159 1.38763e-10 Force max component initial, final = 0.0711817 9.48217e-11 Final line search alpha, max atom move = 1 9.48217e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6161 | 0.6161 | 0.6161 | 0.0 | 88.55 Neigh | 0.0028389 | 0.0028389 | 0.0028389 | 0.0 | 0.41 Comm | 0.018057 | 0.018057 | 0.018057 | 0.0 | 2.60 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.08 Other | | 0.05805 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49899 -515.86266 -515.86266 -4.7801508 100.52524 -66.28931 -48.576378 -515.86266 0 49900 -515.86266 -515.86266 7.4595842 3.8550065 2.4060578 16.117688 -515.86266 0 50000 -515.86268 -515.86268 -3.3114157 -1.8480062 -5.4295457 -2.6566952 -515.86268 0 50100 -515.86268 -515.86268 0.76499965 -0.031863307 1.3864642 0.94039801 -515.86268 0 50200 -515.86268 -515.86268 -0.23477916 -0.19218008 -0.96691206 0.45475465 -515.86268 0 50300 -515.86268 -515.86268 0.040173811 -0.2761197 0.25413713 0.14250401 -515.86268 0 50400 -515.86268 -515.86268 0.0019037173 0.0042769574 -0.0001142225 0.0015484171 -515.86268 0 50500 -515.86268 -515.86268 0.00012181741 0.00017092971 0.00022327628 -2.8753743e-05 -515.86268 0 50600 -515.86268 -515.86268 2.5344074e-06 -5.5880861e-07 4.8725239e-06 3.289507e-06 -515.86268 0 50700 -515.86268 -515.86268 -7.0343559e-09 -1.8776227e-08 -1.1694244e-08 9.3674026e-09 -515.86268 0 50740 -515.86268 -515.86268 1.7117439e-09 3.8206962e-10 4.7880404e-09 -3.4878217e-11 -515.86268 0 Loop time of 0.958599 on 1 procs for 841 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.862660803 -515.862678172 -515.862678172 Force two-norm initial, final = 0.104101 7.76775e-12 Force max component initial, final = 0.0793671 3.78036e-12 Final line search alpha, max atom move = 1 3.78036e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85023 | 0.85023 | 0.85023 | 0.0 | 88.70 Neigh | 0.0074897 | 0.0074897 | 0.0074897 | 0.0 | 0.78 Comm | 0.024945 | 0.024945 | 0.024945 | 0.0 | 2.60 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.08 Other | | 0.07496 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50740 -515.86868 -515.86868 -0.12539389 106.43279 -65.413471 -41.395504 -515.86868 0 50800 -515.86869 -515.86869 0.67711007 0.01502148 1.4879244 0.52838431 -515.86869 0 50900 -515.86869 -515.86869 0.097732953 -0.065347855 -0.50365853 0.86220525 -515.86869 0 51000 -515.86869 -515.86869 0.37514019 0.25516999 0.47388617 0.39636441 -515.86869 0 51100 -515.86869 -515.86869 -0.011833735 -0.021571288 -0.014526986 0.00059706872 -515.86869 0 51200 -515.86869 -515.86869 0.022286355 0.083232087 0.056640095 -0.073013118 -515.86869 0 51300 -515.86869 -515.86869 0.00028270725 0.001083306 0.00066007942 -0.00089526366 -515.86869 0 51400 -515.86869 -515.86869 0.00044728841 0.0028688039 0.002286586 -0.0038135247 -515.86869 0 51500 -515.86869 -515.86869 1.0668514e-07 4.7926488e-07 -1.0800025e-06 9.2079308e-07 -515.86869 0 51600 -515.86869 -515.86869 4.8660893e-10 3.1557384e-09 5.1229582e-09 -6.8188698e-09 -515.86869 0 51646 -515.86869 -515.86869 1.0502839e-10 2.9627829e-08 -2.1387886e-08 -7.9248572e-09 -515.86869 0 Loop time of 1.0613 on 1 procs for 906 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.868675992 -515.868691111 -515.868691111 Force two-norm initial, final = 0.105256 2.96194e-11 Force max component initial, final = 0.0840307 2.33905e-11 Final line search alpha, max atom move = 1 2.33905e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94539 | 0.94539 | 0.94539 | 0.0 | 89.08 Neigh | 0.0024559 | 0.0024559 | 0.0024559 | 0.0 | 0.23 Comm | 0.027359 | 0.027359 | 0.027359 | 0.0 | 2.58 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.08 Other | | 0.08504 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51646 -515.87435 -515.87435 3.7765386 110.73604 -65.271813 -34.134614 -515.87435 0 51700 -515.87436 -515.87436 0.69992209 -2.6356559 2.5733443 2.1620778 -515.87436 0 51800 -515.87436 -515.87436 0.4281238 -0.63834081 1.2220909 0.70062131 -515.87436 0 51900 -515.87436 -515.87436 -0.13748939 0.67794239 -0.71584685 -0.37456371 -515.87436 0 52000 -515.87436 -515.87436 -0.12407438 -0.1217995 -0.13157777 -0.11884586 -515.87436 0 52100 -515.87436 -515.87436 -0.015379762 -0.029272599 -0.0085623607 -0.0083043271 -515.87436 0 52200 -515.87436 -515.87436 -3.0329357e-05 0.00013697711 -5.4151653e-05 -0.00017381353 -515.87436 0 52300 -515.87436 -515.87436 -6.3646834e-06 5.7034143e-05 -6.7566833e-05 -8.5613605e-06 -515.87436 0 52400 -515.87436 -515.87436 6.6817457e-08 5.0130652e-08 1.4084805e-07 9.4736709e-09 -515.87436 0 52473 -515.87436 -515.87436 1.4281034e-08 2.4125758e-08 9.5856965e-09 9.1316465e-09 -515.87436 0 Loop time of 0.966956 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.874347204 -515.874360282 -515.874360282 Force two-norm initial, final = 0.106137 2.96173e-11 Force max component initial, final = 0.0874278 1.90467e-11 Final line search alpha, max atom move = 1 1.90467e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85634 | 0.85634 | 0.85634 | 0.0 | 88.56 Neigh | 0.0070252 | 0.0070252 | 0.0070252 | 0.0 | 0.73 Comm | 0.025157 | 0.025157 | 0.025157 | 0.0 | 2.60 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.08 Other | | 0.07747 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52473 -515.87961 -515.87961 -1.8498483 102.02934 -69.491645 -38.087244 -515.87961 0 52500 -515.87962 -515.87962 -3.8309198 3.1447481 -4.9520573 -9.6854501 -515.87962 0 52600 -515.87962 -515.87962 -0.046651906 -0.12631279 0.026015723 -0.039658651 -515.87962 0 52700 -515.87962 -515.87962 -0.20974657 -0.67037424 0.0046217215 0.036512818 -515.87962 0 52800 -515.87962 -515.87962 -0.0081919024 -0.010893643 -0.0057851742 -0.0078968899 -515.87962 0 52900 -515.87962 -515.87962 8.4101206e-06 8.6209751e-05 5.8727045e-05 -0.00011970643 -515.87962 0 53000 -515.87962 -515.87962 5.3349195e-08 4.849361e-08 3.8226111e-07 -2.7070713e-07 -515.87962 0 53100 -515.87962 -515.87962 -3.6832662e-09 -2.3372674e-09 -4.1430885e-09 -4.5694427e-09 -515.87962 0 53200 -515.87962 -515.87962 9.0935466e-10 -1.2074124e-09 2.7185159e-09 1.2169605e-09 -515.87962 0 53298 -515.87962 -515.87962 1.9016324e-10 3.5242544e-10 -7.3719398e-10 9.5525826e-10 -515.87962 0 Loop time of 1.00836 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.879608414 -515.879620858 -515.879620858 Force two-norm initial, final = 0.103032 1.84674e-12 Force max component initial, final = 0.0805536 7.542e-13 Final line search alpha, max atom move = 1 7.542e-13 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.896 | 0.896 | 0.896 | 0.0 | 88.86 Neigh | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 0.15 Comm | 0.0262 | 0.0262 | 0.0262 | 0.0 | 2.60 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.08 Other | | 0.08365 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53298 -515.88448 -515.88448 29.322055 141.93371 -56.948227 2.9806798 -515.88448 0 53300 -515.88448 -515.88448 -2.1763733 -8.5272294 -0.20610993 2.2042193 -515.88448 0 53400 -515.88449 -515.88449 1.3393092 -0.18851394 0.91815521 3.2882864 -515.88449 0 53500 -515.88449 -515.88449 0.23629507 0.27748044 0.86262871 -0.43122394 -515.88449 0 53600 -515.88449 -515.88449 0.53273767 0.69558006 0.47508047 0.42755248 -515.88449 0 53700 -515.88449 -515.88449 -0.0067779264 -0.0058151364 -0.015976794 0.0014581516 -515.88449 0 53800 -515.88449 -515.88449 -0.0095502931 -0.033925833 0.0027918037 0.0024831501 -515.88449 0 53900 -515.88449 -515.88449 -3.631426e-05 -3.3000638e-06 -3.6857457e-05 -6.878526e-05 -515.88449 0 54000 -515.88449 -515.88449 3.2673356e-08 2.7855307e-07 8.65934e-07 -1.046467e-06 -515.88449 0 54100 -515.88449 -515.88449 -8.4634375e-08 -6.9855522e-08 -1.2122497e-07 -6.2822636e-08 -515.88449 0 54122 -515.88449 -515.88449 -4.3974981e-09 -4.8349448e-09 -3.0407396e-09 -5.3168099e-09 -515.88449 0 Loop time of 0.976097 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.884476724 -515.884487667 -515.884487667 Force two-norm initial, final = 0.121388 8.71199e-12 Force max component initial, final = 0.112058 4.19775e-12 Final line search alpha, max atom move = 1 4.19775e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86843 | 0.86843 | 0.86843 | 0.0 | 88.97 Neigh | 0.0024128 | 0.0024128 | 0.0024128 | 0.0 | 0.25 Comm | 0.02515 | 0.02515 | 0.02515 | 0.0 | 2.58 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.08 Other | | 0.07909 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25210 ave 25210 max 25210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25210 Ave neighs/atom = 217.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54122 -515.88885 -515.88885 -4.3145878 95.08238 -73.70315 -34.322994 -515.88885 0 54200 -515.88886 -515.88886 0.12863895 0.84932538 0.40514814 -0.86855667 -515.88886 0 54300 -515.88886 -515.88886 -0.19291529 -0.4447637 -0.31822173 0.18423955 -515.88886 0 54400 -515.88886 -515.88886 0.092916479 0.11504297 0.11820095 0.045505513 -515.88886 0 54500 -515.88886 -515.88886 -0.014484864 -0.012248031 -0.01534701 -0.015859552 -515.88886 0 54600 -515.88886 -515.88886 -8.8103705e-05 -0.00017230181 -8.3528805e-06 -8.3656419e-05 -515.88886 0 54642 -515.88886 -515.88886 -3.0671193e-06 -3.8072289e-06 -4.2771253e-06 -1.1170035e-06 -515.88886 0 Loop time of 0.621962 on 1 procs for 520 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.888850752 -515.888859905 -515.888859905 Force two-norm initial, final = 0.0994984 4.87018e-09 Force max component initial, final = 0.0750695 3.37698e-09 Final line search alpha, max atom move = 1 3.37698e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54738 | 0.54738 | 0.54738 | 0.0 | 88.01 Neigh | 0.007741 | 0.007741 | 0.007741 | 0.0 | 1.24 Comm | 0.016368 | 0.016368 | 0.016368 | 0.0 | 2.63 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.05 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.08 Other | | 0.04964 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54642 -515.89265 -515.89265 2.5414351 101.90504 -72.110978 -22.169759 -515.89265 0 54700 -515.89266 -515.89266 -0.24928621 -0.14318169 -0.34612444 -0.25855251 -515.89266 0 54800 -515.89266 -515.89266 -0.0078647735 -0.011906166 -0.0048962532 -0.0067919012 -515.89266 0 54900 -515.89266 -515.89266 0.0001960751 0.0012730767 -0.0019390852 0.0012542338 -515.89266 0 55000 -515.89266 -515.89266 -7.1206281e-07 -1.479564e-05 4.5129797e-05 -3.2470345e-05 -515.89266 0 55100 -515.89266 -515.89266 -3.7535945e-09 -4.1117397e-08 1.6807192e-08 1.3049421e-08 -515.89266 0 55174 -515.89266 -515.89266 -5.2149647e-10 -1.7702075e-09 -1.0636195e-09 1.2693376e-09 -515.89266 0 Loop time of 0.639931 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.892654975 -515.892661939 -515.892661939 Force two-norm initial, final = 0.100609 3.09346e-12 Force max component initial, final = 0.0804557 1.39754e-12 Final line search alpha, max atom move = 1 1.39754e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56853 | 0.56853 | 0.56853 | 0.0 | 88.84 Neigh | 0.0019233 | 0.0019233 | 0.0019233 | 0.0 | 0.30 Comm | 0.016535 | 0.016535 | 0.016535 | 0.0 | 2.58 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.08 Other | | 0.05233 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55174 -515.89583 -515.89583 6.4485022 104.40581 -71.763329 -13.296979 -515.89583 0 55200 -515.89584 -515.89584 -0.25128386 -0.28520334 -0.045363868 -0.42328438 -515.89584 0 55300 -515.89584 -515.89584 0.012385035 0.064086355 -0.034335044 0.0074037927 -515.89584 0 55368 -515.89584 -515.89584 0.012214776 -0.0018084037 0.08676212 -0.04830939 -515.89584 0 Loop time of 0.226202 on 1 procs for 194 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.895833264 -515.895838773 -515.895838773 Force two-norm initial, final = 0.100913 8.06642e-05 Force max component initial, final = 0.0824301 6.85029e-05 Final line search alpha, max atom move = 1 6.85029e-05 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20144 | 0.20144 | 0.20144 | 0.0 | 89.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058613 | 0.0058613 | 0.0058613 | 0.0 | 2.59 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.08 Other | | 0.01868 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55368 -515.8983 -515.8983 6.2080753 100.76501 -73.067413 -9.073371 -515.8983 0 55400 -515.8983 -515.8983 -2.0055802 -1.7210871 -1.1396841 -3.1559694 -515.8983 0 55500 -515.8983 -515.8983 -0.0085274285 -0.027311651 0.0038563477 -0.0021269826 -515.8983 0 55600 -515.8983 -515.8983 0.00029934161 0.0020085355 -0.0022304649 0.0011199542 -515.8983 0 55700 -515.8983 -515.8983 0.00056850389 -5.9776459e-05 0.0010004977 0.00076479043 -515.8983 0 55796 -515.8983 -515.8983 -4.2509145e-07 -1.6166216e-06 1.0414366e-06 -7.0008944e-07 -515.8983 0 Loop time of 0.511981 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.898295534 -515.898300033 -515.898300033 Force two-norm initial, final = 0.0987544 1.64987e-09 Force max component initial, final = 0.0795558 1.2763e-09 Final line search alpha, max atom move = 1 1.2763e-09 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45604 | 0.45604 | 0.45604 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013381 | 0.013381 | 0.013381 | 0.0 | 2.61 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.08 Other | | 0.04205 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55796 -515.90002 -515.90002 6.0122312 96.930379 -74.454008 -4.4396778 -515.90002 0 55800 -515.90002 -515.90002 10.236116 12.768264 13.852442 4.0876407 -515.90002 0 55900 -515.90002 -515.90002 0.012245427 0.026412561 0.023162138 -0.012838418 -515.90002 0 56000 -515.90002 -515.90002 0.0033159279 0.0044302916 0.0034842784 0.0020332137 -515.90002 0 56100 -515.90002 -515.90002 0.0019325475 0.0019206271 0.0029159071 0.00096110848 -515.90002 0 56200 -515.90002 -515.90002 -0.00021241106 -0.00033518586 -0.00013544017 -0.00016660714 -515.90002 0 56300 -515.90002 -515.90002 -3.22041e-08 -3.1851383e-08 -3.8741025e-08 -2.6019892e-08 -515.90002 0 56400 -515.90002 -515.90002 -4.5039822e-09 -8.6617801e-09 -1.3317595e-08 8.4674287e-09 -515.90002 0 56496 -515.90002 -515.90002 1.9372743e-09 2.0704621e-09 1.7515725e-09 1.9897883e-09 -515.90002 0 Loop time of 0.800865 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.900016207 -515.900019976 -515.900019976 Force two-norm initial, final = 0.0966935 3.00279e-12 Force max component initial, final = 0.0765286 1.6346e-12 Final line search alpha, max atom move = 1 1.6346e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71539 | 0.71539 | 0.71539 | 0.0 | 89.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020638 | 0.020638 | 0.020638 | 0.0 | 2.58 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.08 Other | | 0.06401 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56496 -515.90099 -515.90099 1.0526936 86.67421 -77.92542 -5.5907089 -515.90099 0 56500 -515.90099 -515.90099 2.3216149 -8.4453991 3.9148398 11.495404 -515.90099 0 56600 -515.90099 -515.90099 0.90247342 0.17910337 2.0184952 0.50982168 -515.90099 0 56700 -515.90099 -515.90099 0.13006784 0.056234106 0.20263694 0.13133248 -515.90099 0 56800 -515.90099 -515.90099 0.019875874 0.019216735 0.015910658 0.024500229 -515.90099 0 56900 -515.90099 -515.90099 0.00053282607 0.0072712933 0.0052552185 -0.010928034 -515.90099 0 57000 -515.90099 -515.90099 0.00040989393 -3.7159938e-06 0.00061623325 0.00061716453 -515.90099 0 57066 -515.90099 -515.90099 8.3303884e-07 1.3083241e-06 -1.0273786e-06 2.218171e-06 -515.90099 0 Loop time of 0.674379 on 1 procs for 570 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.900986049 -515.900989376 -515.900989376 Force two-norm initial, final = 0.0922224 9.0571e-09 Force max component initial, final = 0.0684313 1.86967e-09 Final line search alpha, max atom move = 1 1.86967e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60155 | 0.60155 | 0.60155 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01739 | 0.01739 | 0.01739 | 0.0 | 2.58 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.09 Other | | 0.05468 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57066 -515.90124 -515.90124 33.39928 125.72867 -64.344872 38.814041 -515.90124 0 57100 -515.90124 -515.90124 0.42297665 -1.1345178 5.3298744 -2.9264267 -515.90124 0 57200 -515.90124 -515.90124 0.022715114 0.038941017 0.11910738 -0.089903058 -515.90124 0 57293 -515.90124 -515.90124 0.015481275 0.025284326 0.019303823 0.0018556764 -515.90124 0 Loop time of 0.286729 on 1 procs for 227 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.901237152 -515.901243689 -515.901243689 Force two-norm initial, final = 0.115737 4.05657e-05 Force max component initial, final = 0.0992657 1.99619e-05 Final line search alpha, max atom move = 1 1.99619e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25514 | 0.25514 | 0.25514 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007453 | 0.007453 | 0.007453 | 0.0 | 2.60 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.10 Other | | 0.02382 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57293 -515.90085 -515.90085 -20.757344 -112.25711 72.631595 -22.646513 -515.90085 0 57300 -515.90085 -515.90085 -3.7070225 -1.6985403 -6.2201812 -3.2023458 -515.90085 0 57400 -515.90085 -515.90085 1.4668162 1.6820959 1.8990886 0.81926392 -515.90085 0 57500 -515.90085 -515.90085 -0.28393253 -0.22905558 -0.26906202 -0.35367998 -515.90085 0 57600 -515.90085 -515.90085 0.25448437 0.092065678 0.53688072 0.13450672 -515.90085 0 57700 -515.90085 -515.90085 0.10367772 0.1152995 0.12702746 0.068706205 -515.90085 0 57800 -515.90085 -515.90085 1.9996093e-05 3.8885924e-05 1.5360522e-05 5.7418341e-06 -515.90085 0 57900 -515.90085 -515.90085 1.6494218e-08 2.8478425e-08 3.1889161e-08 -1.0884934e-08 -515.90085 0 57990 -515.90085 -515.90085 1.1413983e-09 2.5651809e-09 -6.8523294e-10 1.544247e-09 -515.90085 0 Loop time of 0.83467 on 1 procs for 697 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.90084513 -515.90085016 -515.90085016 Force two-norm initial, final = 0.107194 1.08803e-11 Force max component initial, final = 0.0886314 2.68231e-12 Final line search alpha, max atom move = 1 2.68231e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74416 | 0.74416 | 0.74416 | 0.0 | 89.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021567 | 0.021567 | 0.021567 | 0.0 | 2.58 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.08 Other | | 0.06813 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57990 -515.89964 -515.89964 5.8475492 -81.053629 83.870157 14.72612 -515.89964 0 58000 -515.89965 -515.89965 1.6901236 1.4231593 2.1875082 1.4597033 -515.89965 0 58100 -515.89965 -515.89965 -0.021152148 -0.1402617 0.011824853 0.064980398 -515.89965 0 58200 -515.89965 -515.89965 -0.0011793934 -0.0032690477 0.0024007856 -0.0026699182 -515.89965 0 58300 -515.89965 -515.89965 -4.9469393e-05 -0.00018619339 -0.000303564 0.00034134921 -515.89965 0 58368 -515.89965 -515.89965 -7.0260236e-07 -9.7408102e-07 -3.4590331e-07 -7.8782274e-07 -515.89965 0 Loop time of 0.455161 on 1 procs for 378 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.899644031 -515.899648098 -515.899648098 Force two-norm initial, final = 0.0929629 7.92291e-09 Force max component initial, final = 0.066218 2.04128e-09 Final line search alpha, max atom move = 1 2.04128e-09 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40287 | 0.40287 | 0.40287 | 0.0 | 88.51 Neigh | 0.0022027 | 0.0022027 | 0.0022027 | 0.0 | 0.48 Comm | 0.011776 | 0.011776 | 0.011776 | 0.0 | 2.59 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.08 Other | | 0.03785 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25202 ave 25202 max 25202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25202 Ave neighs/atom = 217.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58368 -515.89766 -515.89766 1.5253604 -90.499593 80.819917 14.255757 -515.89766 0 58400 -515.89766 -515.89766 -0.086782367 0.15128518 -0.25203833 -0.15959394 -515.89766 0 58500 -515.89766 -515.89766 -0.052906667 -0.0040287219 -0.068003284 -0.086687995 -515.89766 0 58600 -515.89766 -515.89766 -0.00033300024 0.0031063769 -0.0031821735 -0.00092320415 -515.89766 0 58700 -515.89766 -515.89766 2.3550495e-05 0.00013680837 -7.3616059e-05 7.4591709e-06 -515.89766 0 58800 -515.89766 -515.89766 1.5090949e-07 -4.9710775e-07 8.440753e-07 1.0576093e-07 -515.89766 0 58818 -515.89766 -515.89766 2.6677097e-08 -8.4167446e-08 2.5498282e-07 -9.0784079e-08 -515.89766 0 Loop time of 0.523933 on 1 procs for 450 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.897655733 -515.897660127 -515.897660127 Force two-norm initial, final = 0.0966523 2.37308e-10 Force max component initial, final = 0.0714524 2.01309e-10 Final line search alpha, max atom move = 1 2.01309e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46684 | 0.46684 | 0.46684 | 0.0 | 89.10 Neigh | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.23 Comm | 0.013545 | 0.013545 | 0.013545 | 0.0 | 2.59 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.09 Other | | 0.04178 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58818 -515.89489 -515.89489 2.8174629 -92.328978 80.313258 20.468109 -515.89489 0 58900 -515.8949 -515.8949 -0.69231406 -0.087089804 -2.2304619 0.24060955 -515.8949 0 59000 -515.8949 -515.8949 -0.030348666 0.19266709 -0.16428905 -0.11942405 -515.8949 0 59100 -515.8949 -515.8949 -0.00065289595 0.0033496961 -0.0011745063 -0.0041338776 -515.8949 0 59200 -515.8949 -515.8949 -4.9224737e-06 -8.4343054e-05 0.00021497577 -0.00014540014 -515.8949 0 59206 -515.8949 -515.8949 2.0291647e-05 2.0631789e-05 2.3588119e-05 1.6655032e-05 -515.8949 0 Loop time of 0.468776 on 1 procs for 388 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.894894425 -515.894899925 -515.894899925 Force two-norm initial, final = 0.0982706 3.15446e-08 Force max component initial, final = 0.0728968 1.86229e-08 Final line search alpha, max atom move = 1 1.86229e-08 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4166 | 0.4166 | 0.4166 | 0.0 | 88.87 Neigh | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.25 Comm | 0.012275 | 0.012275 | 0.012275 | 0.0 | 2.62 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.08 Other | | 0.03827 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59206 -515.89141 -515.89141 4.5513627 -93.177236 79.911719 26.919605 -515.89141 0 59300 -515.89141 -515.89141 -0.22108503 -0.28536139 0.045823939 -0.42371763 -515.89141 0 59400 -515.89141 -515.89141 0.029961798 0.037137643 -8.8090061e-05 0.052835841 -515.89141 0 59500 -515.89141 -515.89141 3.7956647e-07 0.00010130559 0.00032202026 -0.00042218714 -515.89141 0 59600 -515.89141 -515.89141 -2.3906764e-08 -1.0286132e-05 -1.1343894e-06 1.1348802e-05 -515.89141 0 59700 -515.89141 -515.89141 -7.1008759e-09 1.7291221e-08 -6.8267132e-09 -3.1767135e-08 -515.89141 0 59741 -515.89141 -515.89141 -2.5976519e-10 9.8437103e-10 1.8853123e-09 -3.6489789e-09 -515.89141 0 Loop time of 0.639253 on 1 procs for 535 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.891407611 -515.891414511 -515.891414511 Force two-norm initial, final = 0.0996767 5.39405e-12 Force max component initial, final = 0.0735667 2.88097e-12 Final line search alpha, max atom move = 1 2.88097e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56898 | 0.56898 | 0.56898 | 0.0 | 89.01 Neigh | 0.0019221 | 0.0019221 | 0.0019221 | 0.0 | 0.30 Comm | 0.016501 | 0.016501 | 0.016501 | 0.0 | 2.58 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.08 Other | | 0.05123 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25194 ave 25194 max 25194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25194 Ave neighs/atom = 217.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59741 -515.88726 -515.88726 8.982383 -89.979497 80.628646 36.298 -515.88726 0 59800 -515.88727 -515.88727 -0.34166005 -0.48093587 2.1558384 -2.6998827 -515.88727 0 59900 -515.88727 -515.88727 -0.0032808379 -0.00039631324 -0.027757025 0.018310824 -515.88727 0 59901 -515.88727 -515.88727 0.07916027 -0.033699449 0.1154837 0.15569656 -515.88727 0 Loop time of 0.180364 on 1 procs for 160 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.887257774 -515.887266511 -515.887266511 Force two-norm initial, final = 0.100246 0.000156349 Force max component initial, final = 0.0710422 0.000122927 Final line search alpha, max atom move = 1 0.000122927 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16036 | 0.16036 | 0.16036 | 0.0 | 88.91 Neigh | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.61 Comm | 0.0046549 | 0.0046549 | 0.0046549 | 0.0 | 2.58 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.08 Other | | 0.01407 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59901 -515.88249 -515.88249 14.024516 -85.754487 81.620667 46.207369 -515.88249 0 60000 -515.8825 -515.8825 -0.0098032055 -0.03463469 0.011866434 -0.0066413598 -515.8825 0 60064 -515.8825 -515.8825 -0.027185155 0.050432918 -0.078894308 -0.053094074 -515.8825 0 Loop time of 0.189292 on 1 procs for 163 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882488579 -515.882499595 -515.882499595 Force two-norm initial, final = 0.101195 8.51054e-05 Force max component initial, final = 0.0677068 6.22888e-05 Final line search alpha, max atom move = 1 6.22888e-05 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16808 | 0.16808 | 0.16808 | 0.0 | 88.79 Neigh | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.48 Comm | 0.0048864 | 0.0048864 | 0.0048864 | 0.0 | 2.58 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.07 Other | | 0.01525 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60064 -515.87718 -515.87718 -4.8956828 -112.60759 71.377715 26.542828 -515.87718 0 60100 -515.87719 -515.87719 0.0054114654 -1.047965 0.3296302 0.73456918 -515.87719 0 60200 -515.87719 -515.87719 -0.28684103 -0.16639428 -0.32687372 -0.36725508 -515.87719 0 60300 -515.87719 -515.87719 -0.051507602 -0.39398816 -0.04601693 0.28548228 -515.87719 0 60400 -515.87719 -515.87719 0.21733239 0.17624619 0.17993735 0.29581363 -515.87719 0 60500 -515.87719 -515.87719 0.00088201594 -0.0018438022 0.0019848792 0.0025049708 -515.87719 0 60600 -515.87719 -515.87719 7.6185777e-05 0.00085102946 -0.0013882206 0.00076574842 -515.87719 0 60700 -515.87719 -515.87719 -1.8697497e-08 -2.5411332e-06 1.2865365e-06 1.1985042e-06 -515.87719 0 60771 -515.87719 -515.87719 -1.0984074e-07 1.319129e-06 -1.1488584e-06 -4.9979279e-07 -515.87719 0 Loop time of 0.827124 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.877182754 -515.877194791 -515.877194791 Force two-norm initial, final = 0.10825 1.43983e-09 Force max component initial, final = 0.0889093 1.04157e-09 Final line search alpha, max atom move = 1 1.04157e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73578 | 0.73578 | 0.73578 | 0.0 | 88.96 Neigh | 0.0028496 | 0.0028496 | 0.0028496 | 0.0 | 0.34 Comm | 0.021324 | 0.021324 | 0.021324 | 0.0 | 2.58 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.08 Other | | 0.06633 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60771 -515.87137 -515.87137 17.515566 -84.619397 80.212282 56.953812 -515.87137 0 60800 -515.87138 -515.87138 -0.33544829 -0.36181938 -0.23380817 -0.41071733 -515.87138 0 60900 -515.87138 -515.87138 -0.39297962 -0.3828321 -0.53181345 -0.2642933 -515.87138 0 61000 -515.87138 -515.87138 0.00073564013 0.0095111068 0.00055860713 -0.0078627936 -515.87138 0 61100 -515.87138 -515.87138 3.1629161e-05 2.9524504e-05 2.9932342e-05 3.5430636e-05 -515.87138 0 61200 -515.87138 -515.87138 -6.5663402e-08 -1.4678933e-08 -1.4058482e-07 -4.1726459e-08 -515.87138 0 61300 -515.87138 -515.87138 -5.6764909e-09 -8.1879921e-09 -7.5743826e-09 -1.2670981e-09 -515.87138 0 61362 -515.87138 -515.87138 1.9472326e-09 9.3861919e-10 2.9921953e-09 1.9108834e-09 -515.87138 0 Loop time of 0.712584 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.87136659 -515.871381785 -515.871381785 Force two-norm initial, final = 0.103704 3.35336e-12 Force max component initial, final = 0.0668111 2.36243e-12 Final line search alpha, max atom move = 1 2.36243e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63422 | 0.63422 | 0.63422 | 0.0 | 89.00 Neigh | 0.0018861 | 0.0018861 | 0.0018861 | 0.0 | 0.26 Comm | 0.018387 | 0.018387 | 0.018387 | 0.0 | 2.58 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.08 Other | | 0.05741 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61362 -515.86509 -515.86509 13.737307 -90.838979 76.884876 55.166023 -515.86509 0 61400 -515.8651 -515.8651 4.0128446 5.0491135 1.6883116 5.3011086 -515.8651 0 61500 -515.8651 -515.8651 0.71030689 0.47045546 0.87264134 0.78782387 -515.8651 0 61600 -515.8651 -515.8651 0.43395656 0.74109 0.47138166 0.089398031 -515.8651 0 61700 -515.8651 -515.8651 0.30208456 -0.062602148 0.73987083 0.22898501 -515.8651 0 61800 -515.8651 -515.8651 -0.041096928 -0.12258627 -0.055589935 0.054885421 -515.8651 0 61859 -515.8651 -515.8651 -0.00052793601 -0.016786177 0.0043472187 0.01085515 -515.8651 0 Loop time of 0.59561 on 1 procs for 497 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.865087923 -515.86510428 -515.86510428 Force two-norm initial, final = 0.104964 1.72275e-05 Force max component initial, final = 0.0717227 1.32544e-05 Final line search alpha, max atom move = 1 1.32544e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52867 | 0.52867 | 0.52867 | 0.0 | 88.76 Neigh | 0.0023649 | 0.0023649 | 0.0023649 | 0.0 | 0.40 Comm | 0.015574 | 0.015574 | 0.015574 | 0.0 | 2.61 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.08 Other | | 0.04842 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61859 -515.85839 -515.85839 17.130894 -87.208755 76.898645 61.702793 -515.85839 0 61900 -515.85841 -515.85841 0.41545015 -0.29291893 1.0195364 0.51973293 -515.85841 0 62000 -515.85841 -515.85841 0.053746992 0.066131666 0.062056472 0.033052837 -515.85841 0 62056 -515.85841 -515.85841 -0.0053797778 0.01112625 -0.0024856676 -0.024779916 -515.85841 0 Loop time of 0.235001 on 1 procs for 197 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.858389313 -515.858407981 -515.858407981 Force two-norm initial, final = 0.105537 2.79103e-05 Force max component initial, final = 0.0688571 1.95651e-05 Final line search alpha, max atom move = 1 1.95651e-05 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20868 | 0.20868 | 0.20868 | 0.0 | 88.80 Neigh | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.41 Comm | 0.0062242 | 0.0062242 | 0.0062242 | 0.0 | 2.65 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.07 Other | | 0.01892 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62056 -515.85131 -515.85131 21.374683 -81.713511 77.776942 68.060617 -515.85131 0 62100 -515.85133 -515.85133 0.61784367 7.0041456 2.8156195 -7.966234 -515.85133 0 62200 -515.85133 -515.85133 0.8970188 3.8034121 -2.0585669 0.94621124 -515.85133 0 62300 -515.85133 -515.85133 -0.43763343 -0.5990727 -0.12349496 -0.59033264 -515.85133 0 62400 -515.85133 -515.85133 -0.083706898 -0.19682309 -0.20368811 0.14939051 -515.85133 0 62500 -515.85133 -515.85133 -0.0004762985 -0.00054778517 -0.00053626538 -0.00034484496 -515.85133 0 62600 -515.85133 -515.85133 -1.6050041e-06 -6.3594695e-05 9.1092919e-05 -3.2313236e-05 -515.85133 0 62700 -515.85133 -515.85133 2.0799698e-07 1.8115674e-06 -6.4375693e-07 -5.4381957e-07 -515.85133 0 62800 -515.85133 -515.85133 -2.2263377e-08 -1.5577249e-08 -2.5319241e-08 -2.589364e-08 -515.85133 0 62810 -515.85133 -515.85133 -5.380066e-09 -1.225438e-08 7.8360709e-10 -4.6694252e-09 -515.85133 0 Loop time of 0.916831 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851312247 -515.851333384 -515.851333384 Force two-norm initial, final = 0.105863 1.21918e-11 Force max component initial, final = 0.0645191 9.67633e-12 Final line search alpha, max atom move = 1 9.67633e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81407 | 0.81407 | 0.81407 | 0.0 | 88.79 Neigh | 0.002852 | 0.002852 | 0.002852 | 0.0 | 0.31 Comm | 0.023731 | 0.023731 | 0.023731 | 0.0 | 2.59 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.03 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.08 Other | | 0.0752 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62810 -515.84389 -515.84389 28.142051 -71.664905 81.232197 74.858862 -515.84389 0 62900 -515.84391 -515.84391 -3.1124715 -0.65378247 -2.371974 -6.311658 -515.84391 0 63000 -515.84391 -515.84391 -1.2713416 -0.21510991 -1.5134515 -2.0854635 -515.84391 0 63100 -515.84391 -515.84391 -0.48565176 -0.77042312 -0.93911164 0.25257948 -515.84391 0 63200 -515.84391 -515.84391 0.0025407226 -0.030633635 0.012266226 0.025989577 -515.84391 0 63300 -515.84391 -515.84391 -0.00019171803 2.3214527e-05 -0.00017798245 -0.00042038615 -515.84391 0 63400 -515.84391 -515.84391 -2.505236e-06 -1.2122387e-05 5.1566427e-06 -5.4996393e-07 -515.84391 0 63454 -515.84391 -515.84391 -1.3909642e-06 -1.1347107e-06 -2.2524406e-06 -7.8574126e-07 -515.84391 0 Loop time of 0.788365 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.843890431 -515.843914433 -515.843914433 Force two-norm initial, final = 0.106076 2.21617e-09 Force max component initial, final = 0.06414 1.77848e-09 Final line search alpha, max atom move = 1 1.77848e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69569 | 0.69569 | 0.69569 | 0.0 | 88.24 Neigh | 0.0070391 | 0.0070391 | 0.0070391 | 0.0 | 0.89 Comm | 0.020882 | 0.020882 | 0.020882 | 0.0 | 2.65 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.08 Other | | 0.06401 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63454 -515.83616 -515.83616 30.858297 -68.073887 80.618704 80.030074 -515.83616 0 63500 -515.83618 -515.83618 0.94775923 14.47188 4.7938841 -16.422486 -515.83618 0 63600 -515.83618 -515.83618 -0.09640421 -0.1159027 -0.026862468 -0.14644746 -515.83618 0 63700 -515.83618 -515.83618 0.026279602 0.056158827 0.05866372 -0.035983742 -515.83618 0 63787 -515.83618 -515.83618 -2.9522784e-05 -0.00021195871 1.1389606e-05 0.00011200075 -515.83618 0 Loop time of 0.393182 on 1 procs for 333 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.836156549 -515.836182771 -515.836182771 Force two-norm initial, final = 0.106853 2.58124e-07 Force max component initial, final = 0.0636569 1.67373e-07 Final line search alpha, max atom move = 1 1.67373e-07 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34706 | 0.34706 | 0.34706 | 0.0 | 88.27 Neigh | 0.0041893 | 0.0041893 | 0.0041893 | 0.0 | 1.07 Comm | 0.010283 | 0.010283 | 0.010283 | 0.0 | 2.62 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.08 Other | | 0.03127 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63787 -515.82817 -515.82817 28.718721 -72.293184 75.061754 83.387595 -515.82817 0 63800 -515.82819 -515.82819 -2.1758015 0.069446716 -3.0296935 -3.5671577 -515.82819 0 63900 -515.82819 -515.82819 1.1105811 0.97166863 1.7401889 0.61988591 -515.82819 0 64000 -515.82819 -515.82819 1.3423407 0.40475146 0.9848704 2.6374001 -515.82819 0 64100 -515.82819 -515.82819 0.078018728 -0.65154737 -0.46409293 1.3496965 -515.82819 0 64200 -515.82819 -515.82819 0.10353812 0.091396068 0.094587841 0.12463046 -515.82819 0 64227 -515.82819 -515.82819 -0.00011020453 -0.0082760553 0.0030375002 0.0049079415 -515.82819 0 Loop time of 0.528809 on 1 procs for 440 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.828166553 -515.828193952 -515.828193952 Force two-norm initial, final = 0.107738 8.68277e-06 Force max component initial, final = 0.0658446 6.53533e-06 Final line search alpha, max atom move = 1 6.53533e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46457 | 0.46457 | 0.46457 | 0.0 | 87.85 Neigh | 0.0075006 | 0.0075006 | 0.0075006 | 0.0 | 1.42 Comm | 0.013916 | 0.013916 | 0.013916 | 0.0 | 2.63 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.08 Other | | 0.04229 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64227 -515.81997 -515.81997 34.111305 -63.637357 77.164673 88.806599 -515.81997 0 64300 -515.81999 -515.81999 4.0118568 3.385974 2.0109277 6.6386688 -515.81999 0 64400 -515.82 -515.82 0.15762438 -0.14846744 0.44902742 0.17231315 -515.82 0 64500 -515.82 -515.82 -0.021056683 -0.069050598 -0.22149183 0.22737238 -515.82 0 64600 -515.82 -515.82 0.0043663319 -0.0026768535 -0.0018580444 0.017633894 -515.82 0 64686 -515.82 -515.82 0.00064560868 0.00048897833 0.00025253882 0.0011953089 -515.82 0 Loop time of 0.529391 on 1 procs for 459 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.819965592 -515.819995373 -515.819995373 Force two-norm initial, final = 0.108164 1.54716e-06 Force max component initial, final = 0.0701251 9.43852e-07 Final line search alpha, max atom move = 1 9.43852e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4636 | 0.4636 | 0.4636 | 0.0 | 87.57 Neigh | 0.0099256 | 0.0099256 | 0.0099256 | 0.0 | 1.87 Comm | 0.014127 | 0.014127 | 0.014127 | 0.0 | 2.67 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.08 Other | | 0.04124 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25191 ave 25191 max 25191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25191 Ave neighs/atom = 217.164 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64686 -515.81159 -515.81159 18.456959 -89.947311 57.690645 87.627542 -515.81159 0 64700 -515.81161 -515.81161 -0.97071765 0.019110063 -0.69964309 -2.2316199 -515.81161 0 64800 -515.81162 -515.81162 -0.44729218 -0.96197481 -0.32584022 -0.054061528 -515.81162 0 64900 -515.81162 -515.81162 -0.10169007 -0.0063538886 -0.14477856 -0.15393777 -515.81162 0 65000 -515.81162 -515.81162 -0.0025786908 -0.0054556268 -0.00010914601 -0.0021712995 -515.81162 0 65100 -515.81162 -515.81162 -0.0002247159 0.002898495 0.000804522 -0.0043771647 -515.81162 0 65148 -515.81162 -515.81162 -6.8102434e-05 -0.00010023904 -2.9958526e-05 -7.4109731e-05 -515.81162 0 Loop time of 0.547888 on 1 procs for 462 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.811587064 -515.81161572 -515.81161572 Force two-norm initial, final = 0.111409 1.05587e-07 Force max component initial, final = 0.0710275 7.91591e-08 Final line search alpha, max atom move = 1 7.91591e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48499 | 0.48499 | 0.48499 | 0.0 | 88.52 Neigh | 0.0037482 | 0.0037482 | 0.0037482 | 0.0 | 0.68 Comm | 0.0143 | 0.0143 | 0.0143 | 0.0 | 2.61 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.09 Other | | 0.04424 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65148 -515.80313 -515.80313 37.209932 -59.472744 73.592948 97.509591 -515.80313 0 65200 -515.80316 -515.80316 -0.52403875 2.0143296 -0.65586259 -2.9305832 -515.80316 0 65300 -515.80316 -515.80316 -0.016911566 -0.04199635 -0.019502555 0.010764206 -515.80316 0 65400 -515.80316 -515.80316 0.0046486946 0.0044473175 0.0093615462 0.00013722018 -515.80316 0 65500 -515.80316 -515.80316 5.8235887e-05 -1.1883366e-07 -5.0446537e-05 0.00022527303 -515.80316 0 65600 -515.80316 -515.80316 -3.1933619e-07 -4.5974821e-07 -3.9822392e-07 -1.0003644e-07 -515.80316 0 65634 -515.80316 -515.80316 -9.9134772e-09 -6.7617928e-08 2.502436e-08 1.2853136e-08 -515.80316 0 Loop time of 0.58187 on 1 procs for 486 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.803128504 -515.803161795 -515.803161795 Force two-norm initial, final = 0.110024 5.80927e-11 Force max component initial, final = 0.0770006 5.33991e-11 Final line search alpha, max atom move = 1 5.33991e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5126 | 0.5126 | 0.5126 | 0.0 | 88.10 Neigh | 0.0066478 | 0.0066478 | 0.0066478 | 0.0 | 1.14 Comm | 0.015307 | 0.015307 | 0.015307 | 0.0 | 2.63 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.09 Other | | 0.04671 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4837 ave 4837 max 4837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25183 ave 25183 max 25183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25183 Ave neighs/atom = 217.095 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65634 -515.7946 -515.7946 26.353757 -82.36358 63.152542 98.27231 -515.7946 0 65700 -515.79464 -515.79464 -7.2911568 1.4546293 -16.405652 -6.9224483 -515.79464 0 65800 -515.79464 -515.79464 0.077004254 0.11782566 1.076447 -0.96325989 -515.79464 0 65900 -515.79464 -515.79464 -0.056370284 -0.50126681 0.53459601 -0.20244005 -515.79464 0 66000 -515.79464 -515.79464 -0.11345163 -0.10661928 -0.15620459 -0.077531015 -515.79464 0 66100 -515.79464 -515.79464 0.00078424807 -0.0073205687 0.00028963716 0.0093836758 -515.79464 0 66125 -515.79464 -515.79464 0.0038920968 0.0045189656 0.0098050821 -0.0026477573 -515.79464 0 Loop time of 0.577691 on 1 procs for 491 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.794603135 -515.794635806 -515.794635806 Force two-norm initial, final = 0.115329 8.87078e-06 Force max component initial, final = 0.077605 7.74301e-06 Final line search alpha, max atom move = 1 7.74301e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50667 | 0.50667 | 0.50667 | 0.0 | 87.71 Neigh | 0.0098166 | 0.0098166 | 0.0098166 | 0.0 | 1.70 Comm | 0.015238 | 0.015238 | 0.015238 | 0.0 | 2.64 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.08 Other | | 0.04541 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66125 -515.78606 -515.78606 38.121321 -53.326052 63.712765 103.97725 -515.78606 0 66200 -515.78609 -515.78609 0.30947926 1.2720644 -0.031708736 -0.31191792 -515.78609 0 66300 -515.78609 -515.78609 0.015778897 0.013573804 0.017221575 0.016541312 -515.78609 0 66400 -515.78609 -515.78609 0.0016297543 0.0024143307 0.00071888734 0.0017560449 -515.78609 0 66439 -515.78609 -515.78609 -4.3449045e-05 9.3044632e-05 -5.402217e-05 -0.0001693696 -515.78609 0 Loop time of 0.381045 on 1 procs for 314 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.786058952 -515.786093259 -515.786093259 Force two-norm initial, final = 0.107999 1.59539e-07 Force max component initial, final = 0.0821118 1.33751e-07 Final line search alpha, max atom move = 1 1.33751e-07 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33095 | 0.33095 | 0.33095 | 0.0 | 86.85 Neigh | 0.009268 | 0.009268 | 0.009268 | 0.0 | 2.43 Comm | 0.010209 | 0.010209 | 0.010209 | 0.0 | 2.68 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.15 Other | | 0.02999 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66439 -515.77756 -515.77756 4.9217462 -111.84486 41.090241 85.519856 -515.77756 0 66500 -515.77759 -515.77759 -0.22452474 -2.5758938 -5.0433122 6.9456319 -515.77759 0 66600 -515.77759 -515.77759 0.2501454 0.42029521 -0.38969574 0.71983674 -515.77759 0 66700 -515.77759 -515.77759 -0.48513239 -0.49201016 -0.40222818 -0.56115885 -515.77759 0 66800 -515.77759 -515.77759 0.054228341 0.11478864 -0.25232594 0.30022231 -515.77759 0 66819 -515.77759 -515.77759 0.006391926 0.060564032 -0.01688966 -0.024498594 -515.77759 0 Loop time of 0.458223 on 1 procs for 380 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.777558943 -515.777586308 -515.777586308 Force two-norm initial, final = 0.117962 8.57169e-05 Force max component initial, final = 0.0883273 4.78318e-05 Final line search alpha, max atom move = 1 4.78318e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40461 | 0.40461 | 0.40461 | 0.0 | 88.30 Neigh | 0.0038311 | 0.0038311 | 0.0038311 | 0.0 | 0.84 Comm | 0.012111 | 0.012111 | 0.012111 | 0.0 | 2.64 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.08 Other | | 0.03722 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66819 -515.76911 -515.76911 31.383705 -90.516278 48.96013 135.70726 -515.76911 0 66900 -515.76915 -515.76915 -0.096627773 1.6347521 -1.8030863 -0.12154914 -515.76915 0 67000 -515.76915 -515.76915 -0.25954599 -0.8506385 0.49286496 -0.42086442 -515.76915 0 67100 -515.76915 -515.76915 -0.031393343 -0.19437388 0.12655981 -0.026365951 -515.76915 0 67200 -515.76915 -515.76915 0.041589412 0.10607455 0.048830529 -0.03013684 -515.76915 0 67300 -515.76915 -515.76915 6.9296879e-05 0.00017504285 0.00013210188 -9.9254093e-05 -515.76915 0 67400 -515.76915 -515.76915 1.0853814e-07 -6.1176403e-07 6.7630646e-07 2.6107199e-07 -515.76915 0 67485 -515.76915 -515.76915 -4.7815166e-09 -7.3756236e-09 -1.7016081e-09 -5.267318e-09 -515.76915 0 Loop time of 0.786163 on 1 procs for 666 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.769110352 -515.769153822 -515.769153822 Force two-norm initial, final = 0.136682 8.54302e-12 Force max component initial, final = 0.107173 5.82519e-12 Final line search alpha, max atom move = 1 5.82519e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69469 | 0.69469 | 0.69469 | 0.0 | 88.36 Neigh | 0.0071909 | 0.0071909 | 0.0071909 | 0.0 | 0.91 Comm | 0.020677 | 0.020677 | 0.020677 | 0.0 | 2.63 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.08 Other | | 0.06287 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4830 ave 4830 max 4830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67485 -515.76075 -515.76075 12.050053 -93.30607 44.31782 85.13841 -515.76075 0 67500 -515.76078 -515.76078 -0.29096268 0.23232079 -2.0817794 0.97657053 -515.76078 0 67600 -515.76078 -515.76078 -0.36042996 0.0019947712 0.059290347 -1.142575 -515.76078 0 67700 -515.76078 -515.76078 -0.065747043 -0.16203895 -0.10122794 0.066025766 -515.76078 0 67800 -515.76078 -515.76078 0.014010872 0.029880482 -0.0029147012 0.015066835 -515.76078 0 67900 -515.76078 -515.76078 6.9031145e-05 0.00013212013 6.7211028e-05 7.7622725e-06 -515.76078 0 68000 -515.76078 -515.76078 -7.296392e-10 -9.3797579e-08 -1.0537704e-07 1.969857e-07 -515.76078 0 68100 -515.76078 -515.76078 -2.9082759e-08 -3.2222993e-08 -1.0929797e-08 -4.4095486e-08 -515.76078 0 68158 -515.76078 -515.76078 -2.1074865e-08 -4.7217217e-08 -3.6008586e-09 -1.2406521e-08 -515.76078 0 Loop time of 0.79774 on 1 procs for 673 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.76075305 -515.760781223 -515.760781223 Force two-norm initial, final = 0.10811 4.24714e-11 Force max component initial, final = 0.0736891 3.7292e-11 Final line search alpha, max atom move = 1 3.7292e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70603 | 0.70603 | 0.70603 | 0.0 | 88.50 Neigh | 0.0059228 | 0.0059228 | 0.0059228 | 0.0 | 0.74 Comm | 0.020911 | 0.020911 | 0.020911 | 0.0 | 2.62 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.08 Other | | 0.06411 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4838 ave 4838 max 4838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68158 -515.75249 -515.75249 7.4943394 -107.71763 44.32338 85.877264 -515.75249 0 68200 -515.75252 -515.75252 -9.371677 -14.868845 -3.2709834 -9.9752024 -515.75252 0 68300 -515.75252 -515.75252 0.20256505 -0.089084887 -0.38775804 1.0845381 -515.75252 0 68400 -515.75252 -515.75252 0.12813503 0.032240179 0.17960317 0.17256173 -515.75252 0 68500 -515.75252 -515.75252 0.25414649 0.19843964 0.17031257 0.39368726 -515.75252 0 68558 -515.75252 -515.75252 -0.078468997 -0.089391835 -0.10719688 -0.03881828 -515.75252 0 Loop time of 0.484084 on 1 procs for 400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.752488188 -515.752515907 -515.752515907 Force two-norm initial, final = 0.116393 0.000115271 Force max component initial, final = 0.0850717 8.46599e-05 Final line search alpha, max atom move = 1 8.46599e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42655 | 0.42655 | 0.42655 | 0.0 | 88.11 Neigh | 0.0051286 | 0.0051286 | 0.0051286 | 0.0 | 1.06 Comm | 0.01277 | 0.01277 | 0.01277 | 0.0 | 2.64 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.08 Other | | 0.03916 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68558 -515.74432 -515.74432 11.871866 -98.934085 44.811485 89.738199 -515.74432 0 68600 -515.74435 -515.74435 0.82133812 -0.022928197 0.91922852 1.567714 -515.74435 0 68700 -515.74435 -515.74435 -0.031378733 -0.30327149 0.10718988 0.1019454 -515.74435 0 68800 -515.74435 -515.74435 -0.068633101 -0.27397165 -0.37014596 0.4382183 -515.74435 0 68820 -515.74435 -515.74435 -0.085759146 -0.15380131 -0.26889234 0.16541621 -515.74435 0 Loop time of 0.307428 on 1 procs for 262 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.744321808 -515.744350177 -515.744350177 Force two-norm initial, final = 0.113452 0.000307026 Force max component initial, final = 0.0781356 0.000212364 Final line search alpha, max atom move = 1 0.000212364 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27077 | 0.27077 | 0.27077 | 0.0 | 88.08 Neigh | 0.0038569 | 0.0038569 | 0.0038569 | 0.0 | 1.25 Comm | 0.0081182 | 0.0081182 | 0.0081182 | 0.0 | 2.64 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.08 Other | | 0.02435 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68820 -515.73629 -515.73629 -3.9755961 -114.27655 29.822067 72.527691 -515.73629 0 68900 -515.73631 -515.73631 1.7036566 1.2270067 1.991565 1.8923981 -515.73631 0 69000 -515.73631 -515.73631 -1.287599 -1.0870456 -0.45012834 -2.3256231 -515.73631 0 69100 -515.73631 -515.73631 0.027276188 0.10804698 0.11915374 -0.14537216 -515.73631 0 69200 -515.73631 -515.73631 0.013694193 0.043894491 0.048544603 -0.051356514 -515.73631 0 69300 -515.73631 -515.73631 4.4976858e-05 0.0020051316 0.00039965569 -0.0022698567 -515.73631 0 69400 -515.73631 -515.73631 -7.9379591e-06 -2.6788675e-05 -3.456552e-05 3.7540318e-05 -515.73631 0 69500 -515.73631 -515.73631 2.8347981e-07 2.0850679e-06 2.2924246e-06 -3.527053e-06 -515.73631 0 69600 -515.73631 -515.73631 -2.4983577e-09 -2.4881641e-09 -4.8192732e-09 -1.8763566e-10 -515.73631 0 69689 -515.73631 -515.73631 -3.8000031e-08 -4.2369471e-08 -2.9937305e-08 -4.1693317e-08 -515.73631 0 Loop time of 1.03498 on 1 procs for 869 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.736289868 -515.736313847 -515.736313847 Force two-norm initial, final = 0.111408 5.28059e-11 Force max component initial, final = 0.0902538 3.34643e-11 Final line search alpha, max atom move = 1 3.34643e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91972 | 0.91972 | 0.91972 | 0.0 | 88.86 Neigh | 0.0028112 | 0.0028112 | 0.0028112 | 0.0 | 0.27 Comm | 0.027009 | 0.027009 | 0.027009 | 0.0 | 2.61 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.08 Other | | 0.08443 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69689 -515.72841 -515.72841 12.826234 -94.72857 44.289904 88.917367 -515.72841 0 69700 -515.72843 -515.72843 -3.1035516 -3.7850981 -4.1453563 -1.3802004 -515.72843 0 69800 -515.72843 -515.72843 0.80818906 0.64460033 1.3167085 0.46325836 -515.72843 0 69900 -515.72843 -515.72843 -0.023143101 0.19208159 -0.27721365 0.015702758 -515.72843 0 70000 -515.72843 -515.72843 -0.023249559 0.0054697134 -0.052224877 -0.022993512 -515.72843 0 70100 -515.72843 -515.72843 -0.00046574552 -0.00048079948 -0.00047321606 -0.00044322102 -515.72843 0 70200 -515.72843 -515.72843 -1.5782939e-07 -1.5467708e-07 -7.2171962e-07 4.0290854e-07 -515.72843 0 70300 -515.72843 -515.72843 3.7278288e-09 1.5393474e-09 9.0863589e-09 5.5778007e-10 -515.72843 0 70305 -515.72843 -515.72843 -3.9672653e-09 -2.5871098e-09 2.0618229e-10 -9.5208686e-09 -515.72843 0 Loop time of 0.72554 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.728407412 -515.728434972 -515.728434972 Force two-norm initial, final = 0.11054 1.16221e-11 Force max component initial, final = 0.0748152 7.51926e-12 Final line search alpha, max atom move = 1 7.51926e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6401 | 0.6401 | 0.6401 | 0.0 | 88.22 Neigh | 0.0079231 | 0.0079231 | 0.0079231 | 0.0 | 1.09 Comm | 0.01905 | 0.01905 | 0.01905 | 0.0 | 2.63 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.08 Other | | 0.05776 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4831 ave 4831 max 4831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70305 -515.72069 -515.72069 6.9978802 -90.672137 35.719287 75.94649 -515.72069 0 70400 -515.72071 -515.72071 0.35012351 2.4154172 1.0722556 -2.4373023 -515.72071 0 70500 -515.72072 -515.72072 -1.5291246 -1.2790388 -0.7906443 -2.5176906 -515.72072 0 70600 -515.72072 -515.72072 -0.56287221 -0.8748199 -1.0081163 0.19431956 -515.72072 0 70700 -515.72072 -515.72072 0.010031654 0.012813767 0.050565077 -0.033283882 -515.72072 0 70800 -515.72072 -515.72072 -3.4072662e-05 -0.00039668532 0.00015590346 0.00013856388 -515.72072 0 Loop time of 0.584697 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.720691842 -515.720715826 -515.720715826 Force two-norm initial, final = 0.0997614 1.15755e-06 Force max component initial, final = 0.0716125 3.13315e-07 Final line search alpha, max atom move = 1 3.13315e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51861 | 0.51861 | 0.51861 | 0.0 | 88.70 Neigh | 0.00283 | 0.00283 | 0.00283 | 0.0 | 0.48 Comm | 0.015303 | 0.015303 | 0.015303 | 0.0 | 2.62 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.08 Other | | 0.04738 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70800 -515.71317 -515.71317 -2.4026629 -88.963582 31.92789 49.827704 -515.71317 0 70900 -515.71319 -515.71319 1.0674687 -0.0028520842 3.4447489 -0.23949069 -515.71319 0 71000 -515.71319 -515.71319 -0.40495957 -0.32018706 -0.69574738 -0.19894426 -515.71319 0 71100 -515.71319 -515.71319 -0.0050341759 -0.0346736 0.061838138 -0.042267066 -515.71319 0 71200 -515.71319 -515.71319 0.0045608578 0.0040600791 0.0018731089 0.0077493854 -515.71319 0 71211 -515.71319 -515.71319 -0.0012331923 -0.0028900377 0.0026259403 -0.0034354795 -515.71319 0 Loop time of 0.460655 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713171609 -515.713189288 -515.713189288 Force two-norm initial, final = 0.0866066 4.95641e-06 Force max component initial, final = 0.0702638 2.7133e-06 Final line search alpha, max atom move = 1 2.7133e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40853 | 0.40853 | 0.40853 | 0.0 | 88.68 Neigh | 0.003473 | 0.003473 | 0.003473 | 0.0 | 0.75 Comm | 0.012074 | 0.012074 | 0.012074 | 0.0 | 2.62 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.08 Other | | 0.03612 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71211 -515.70586 -515.70586 11.515487 -81.308263 29.842363 86.01236 -515.70586 0 71300 -515.70589 -515.70589 0.16823277 1.1321216 -1.1529046 0.52548138 -515.70589 0 71400 -515.7059 -515.7059 -0.54375397 -1.0034879 -0.72903567 0.1012617 -515.7059 0 71500 -515.7059 -515.7059 -1.262646 -1.2383151 -1.0336271 -1.5159958 -515.7059 0 71600 -515.7059 -515.7059 0.023500288 0.014271867 0.030261979 0.025967018 -515.7059 0 71700 -515.7059 -515.7059 0.0011740968 0.00064133543 0.0016200728 0.0012608821 -515.7059 0 71800 -515.7059 -515.7059 0.00014361721 -0.00021873323 0.00039837388 0.00025121098 -515.7059 0 71837 -515.7059 -515.7059 -7.8172764e-05 -7.0363119e-05 -9.5236965e-05 -6.8918209e-05 -515.7059 0 Loop time of 0.760245 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.705863418 -515.705896084 -515.705896084 Force two-norm initial, final = 0.0985957 1.09324e-07 Force max component initial, final = 0.067933 7.52198e-08 Final line search alpha, max atom move = 1 7.52198e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66062 | 0.66062 | 0.66062 | 0.0 | 86.90 Neigh | 0.018453 | 0.018453 | 0.018453 | 0.0 | 2.43 Comm | 0.020392 | 0.020392 | 0.020392 | 0.0 | 2.68 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.09 Other | | 0.05999 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71837 -515.69885 -515.69885 4.5728204 -77.565516 29.011836 62.272141 -515.69885 0 71900 -515.69887 -515.69887 -0.015377784 -0.58794741 -0.0040397576 0.54585382 -515.69887 0 72000 -515.69887 -515.69887 -0.13901652 -0.10642435 -0.19460975 -0.11601544 -515.69887 0 72100 -515.69887 -515.69887 -0.02681872 -0.021400126 -0.028070817 -0.030985217 -515.69887 0 72200 -515.69887 -515.69887 -0.00036627508 8.1706469e-05 -0.00012190851 -0.0010586232 -515.69887 0 72300 -515.69887 -515.69887 6.8421372e-07 7.6064916e-07 6.3303671e-07 6.5895529e-07 -515.69887 0 72400 -515.69887 -515.69887 6.7540239e-09 2.6681165e-08 -1.9627377e-08 1.3208284e-08 -515.69887 0 72450 -515.69887 -515.69887 2.2691028e-09 1.2762856e-08 1.4477429e-08 -2.0432977e-08 -515.69887 0 Loop time of 0.74388 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698847315 -515.698865173 -515.698865173 Force two-norm initial, final = 0.0839833 2.2329e-11 Force max component initial, final = 0.0612629 1.61381e-11 Final line search alpha, max atom move = 1 1.61381e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66133 | 0.66133 | 0.66133 | 0.0 | 88.90 Neigh | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.13 Comm | 0.019252 | 0.019252 | 0.019252 | 0.0 | 2.59 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.08 Other | | 0.06158 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72450 -515.69208 -515.69208 7.0688237 -71.602836 28.514587 64.29472 -515.69208 0 72500 -515.69209 -515.69209 0.0062030526 0.1094452 -0.020171106 -0.070664936 -515.69209 0 72600 -515.69209 -515.69209 -0.21483805 -0.44348988 -0.46772318 0.26669891 -515.69209 0 72700 -515.69209 -515.69209 -0.18088594 -0.076720992 0.0087913822 -0.47472822 -515.69209 0 72800 -515.69209 -515.69209 -0.030593282 -0.024541549 -0.064051789 -0.0031865081 -515.69209 0 72900 -515.69209 -515.69209 -0.0028408022 -0.0025774108 -0.0061733472 0.00022835137 -515.69209 0 73000 -515.69209 -515.69209 -3.327181e-05 -3.6702355e-05 -2.4624453e-05 -3.8488621e-05 -515.69209 0 73100 -515.69209 -515.69209 -5.2134387e-07 -1.6685236e-06 7.3161637e-07 -6.2712434e-07 -515.69209 0 73134 -515.69209 -515.69209 -7.1460605e-08 -1.9173206e-07 -5.5118992e-08 3.246924e-08 -515.69209 0 Loop time of 0.818884 on 1 procs for 684 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.692076483 -515.692093914 -515.692093914 Force two-norm initial, final = 0.0813832 2.20427e-10 Force max component initial, final = 0.0565538 1.51441e-10 Final line search alpha, max atom move = 1 1.51441e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72666 | 0.72666 | 0.72666 | 0.0 | 88.74 Neigh | 0.0033433 | 0.0033433 | 0.0033433 | 0.0 | 0.41 Comm | 0.021383 | 0.021383 | 0.021383 | 0.0 | 2.61 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.08 Other | | 0.06668 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73134 -515.68559 -515.68559 -1.5545695 -73.636409 16.87549 52.09721 -515.68559 0 73200 -515.6856 -515.6856 0.28112775 -0.32345954 -0.59401099 1.7608538 -515.6856 0 73300 -515.6856 -515.6856 0.024470501 0.061133865 0.051731119 -0.03945348 -515.6856 0 73400 -515.6856 -515.6856 -0.12953146 -0.13801556 0.010340636 -0.26091946 -515.6856 0 73500 -515.6856 -515.6856 0.023741913 0.023521074 0.025446734 0.022257932 -515.6856 0 73534 -515.6856 -515.6856 0.00565148 0.0050932193 0.0068021991 0.0050590216 -515.6856 0 Loop time of 0.483178 on 1 procs for 400 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.685586365 -515.685601294 -515.685601294 Force two-norm initial, final = 0.0744373 7.84741e-06 Force max component initial, final = 0.0581605 5.3726e-06 Final line search alpha, max atom move = 1 5.3726e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42486 | 0.42486 | 0.42486 | 0.0 | 87.93 Neigh | 0.0057142 | 0.0057142 | 0.0057142 | 0.0 | 1.18 Comm | 0.012808 | 0.012808 | 0.012808 | 0.0 | 2.65 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.08 Other | | 0.03932 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73534 -515.67944 -515.67944 -7.4151144 -73.357728 8.2935304 42.818855 -515.67944 0 73600 -515.67945 -515.67945 -0.48518482 -0.38758786 -1.1146866 0.046719995 -515.67945 0 73700 -515.67945 -515.67945 -0.052262138 -0.062133302 0.014009943 -0.10866306 -515.67945 0 73708 -515.67945 -515.67945 0.013859687 -0.058058146 0.034016324 0.065620884 -515.67945 0 Loop time of 0.197788 on 1 procs for 174 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679436402 -515.679448021 -515.679448021 Force two-norm initial, final = 0.0692547 0.000103698 Force max component initial, final = 0.0579408 5.18289e-05 Final line search alpha, max atom move = 1 5.18289e-05 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17671 | 0.17671 | 0.17671 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050819 | 0.0050819 | 0.0050819 | 0.0 | 2.57 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.07 Other | | 0.01581 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25187 ave 25187 max 25187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25187 Ave neighs/atom = 217.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73708 -515.67359 -515.67359 8.978354 -56.554844 23.276205 60.2137 -515.67359 0 73800 -515.67361 -515.67361 -0.60431835 -0.34575916 -0.1191977 -1.3479982 -515.67361 0 73900 -515.67361 -515.67361 0.91720059 0.3965911 0.9973949 1.3576158 -515.67361 0 73981 -515.67361 -515.67361 -0.2141273 -0.17263776 -0.26614975 -0.2035944 -515.67361 0 Loop time of 0.310325 on 1 procs for 273 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67359349 -515.673607572 -515.673607572 Force two-norm initial, final = 0.0697274 0.000306743 Force max component initial, final = 0.0475591 0.000210216 Final line search alpha, max atom move = 1 0.000210216 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27401 | 0.27401 | 0.27401 | 0.0 | 88.30 Neigh | 0.0037377 | 0.0037377 | 0.0037377 | 0.0 | 1.20 Comm | 0.0081701 | 0.0081701 | 0.0081701 | 0.0 | 2.63 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.08 Other | | 0.02413 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73981 -515.66809 -515.66809 3.0269417 -55.424021 16.238004 48.266842 -515.66809 0 74000 -515.6681 -515.6681 -1.1180942 -0.7546567 -0.6967705 -1.9028553 -515.6681 0 74100 -515.6681 -515.6681 -0.021287493 -0.53616912 0.13080031 0.34150633 -515.6681 0 74200 -515.6681 -515.6681 -0.035945041 0.22409864 -0.23567622 -0.096257544 -515.6681 0 74300 -515.6681 -515.6681 0.08459969 0.043399773 0.2310313 -0.020632003 -515.6681 0 74314 -515.6681 -515.6681 -0.10778885 0.1382584 -0.25032147 -0.21130348 -515.6681 0 Loop time of 0.389726 on 1 procs for 333 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.668093637 -515.668104606 -515.668104606 Force two-norm initial, final = 0.0613061 0.000309116 Force max component initial, final = 0.0437765 0.000197716 Final line search alpha, max atom move = 1 0.000197716 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34606 | 0.34606 | 0.34606 | 0.0 | 88.80 Neigh | 0.0018678 | 0.0018678 | 0.0018678 | 0.0 | 0.48 Comm | 0.01014 | 0.01014 | 0.01014 | 0.0 | 2.60 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.08 Other | | 0.03124 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74314 -515.66293 -515.66293 -1.1625407 -56.848956 15.162422 38.198912 -515.66293 0 74400 -515.66294 -515.66294 -0.95373789 -0.061156589 -2.1120618 -0.68799525 -515.66294 0 74500 -515.66294 -515.66294 -0.17174313 -0.25041616 -0.41193433 0.14712111 -515.66294 0 74600 -515.66294 -515.66294 -0.27416556 -0.36587223 0.011065532 -0.46768999 -515.66294 0 74700 -515.66294 -515.66294 0.00037277294 -0.0011616434 -0.0006244657 0.0029044279 -515.66294 0 74800 -515.66294 -515.66294 -5.4871882e-06 2.8024069e-06 -5.5901753e-06 -1.3673796e-05 -515.66294 0 74900 -515.66294 -515.66294 2.180523e-10 6.4402496e-08 1.4582495e-08 -7.8330835e-08 -515.66294 0 75000 -515.66294 -515.66294 -2.0899513e-08 -2.4619778e-08 -2.771085e-08 -1.036791e-08 -515.66294 0 75033 -515.66294 -515.66294 -2.5101978e-09 -1.7079884e-09 -5.9641076e-09 1.4150255e-10 -515.66294 0 Loop time of 0.826416 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.662932732 -515.6629418 -515.6629418 Force two-norm initial, final = 0.0571098 5.04538e-12 Force max component initial, final = 0.0449022 4.71076e-12 Final line search alpha, max atom move = 1 4.71076e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73318 | 0.73318 | 0.73318 | 0.0 | 88.72 Neigh | 0.0045598 | 0.0045598 | 0.0045598 | 0.0 | 0.55 Comm | 0.021459 | 0.021459 | 0.021459 | 0.0 | 2.60 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.08 Other | | 0.06639 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75033 -515.65815 -515.65815 1.6908966 -48.015484 14.340086 38.748088 -515.65815 0 75100 -515.65815 -515.65815 -0.12819401 -0.29022012 -1.3136124 1.2192505 -515.65815 0 75200 -515.65815 -515.65815 -0.054707031 -0.070834824 -0.044656337 -0.048629933 -515.65815 0 75300 -515.65815 -515.65815 0.00063311526 0.0033315996 -1.1221233e-05 -0.0014210326 -515.65815 0 75400 -515.65815 -515.65815 9.211388e-06 1.5622e-05 3.5365513e-06 8.4756133e-06 -515.65815 0 75500 -515.65815 -515.65815 2.3646596e-09 3.0031043e-09 6.8213149e-09 -2.7304402e-09 -515.65815 0 75549 -515.65815 -515.65815 8.6540435e-09 1.7731523e-08 -1.5757106e-09 9.8063176e-09 -515.65815 0 Loop time of 0.585642 on 1 procs for 516 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.658146319 -515.658154386 -515.658154386 Force two-norm initial, final = 0.0517414 1.62827e-11 Force max component initial, final = 0.0379253 1.40056e-11 Final line search alpha, max atom move = 1 1.40056e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52237 | 0.52237 | 0.52237 | 0.0 | 89.20 Neigh | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.16 Comm | 0.015167 | 0.015167 | 0.015167 | 0.0 | 2.59 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.08 Other | | 0.04658 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75549 -515.65371 -515.65371 -0.11032023 -48.554529 13.260157 34.963411 -515.65371 0 75600 -515.65372 -515.65372 -1.6738017 0.47912802 -2.8549445 -2.6455885 -515.65372 0 75700 -515.65372 -515.65372 -0.090314382 -0.083681356 -0.11961804 -0.067643752 -515.65372 0 75800 -515.65372 -515.65372 -7.6123243e-05 -0.00011360659 -6.3067598e-05 -5.1695539e-05 -515.65372 0 75900 -515.65372 -515.65372 -2.2547347e-07 -1.0548603e-07 -3.3688822e-07 -2.3404616e-07 -515.65372 0 75936 -515.65372 -515.65372 1.5265657e-07 1.9795246e-07 1.8658063e-07 7.3436609e-08 -515.65372 0 Loop time of 0.456969 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.653708645 -515.653715439 -515.653715439 Force two-norm initial, final = 0.0499084 2.51952e-10 Force max component initial, final = 0.0383512 1.56357e-10 Final line search alpha, max atom move = 1 1.56357e-10 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40532 | 0.40532 | 0.40532 | 0.0 | 88.70 Neigh | 0.0024569 | 0.0024569 | 0.0024569 | 0.0 | 0.54 Comm | 0.011906 | 0.011906 | 0.011906 | 0.0 | 2.61 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.09 Other | | 0.03679 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25203 ave 25203 max 25203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25203 Ave neighs/atom = 217.267 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75936 -515.64963 -515.64963 0.55605632 -44.718713 12.156689 34.230193 -515.64963 0 76000 -515.64964 -515.64964 1.0210492 0.62111236 2.0330425 0.4089926 -515.64964 0 76100 -515.64964 -515.64964 0.0011760427 0.00099026864 -0.0072642049 0.0098020642 -515.64964 0 76200 -515.64964 -515.64964 -0.0041417153 -0.0024143786 -0.0044249852 -0.0055857823 -515.64964 0 76300 -515.64964 -515.64964 -5.9050647e-05 -6.8420934e-05 -4.5976792e-05 -6.2754215e-05 -515.64964 0 76400 -515.64964 -515.64964 4.167526e-09 9.5497426e-09 -7.5067567e-09 1.0459592e-08 -515.64964 0 76465 -515.64964 -515.64964 2.6871657e-09 2.666084e-09 3.9575184e-09 1.4378947e-09 -515.64964 0 Loop time of 0.625728 on 1 procs for 529 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.649630848 -515.649636856 -515.649636856 Force two-norm initial, final = 0.046882 7.25102e-12 Force max component initial, final = 0.0353215 3.12588e-12 Final line search alpha, max atom move = 1 3.12588e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55777 | 0.55777 | 0.55777 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016307 | 0.016307 | 0.016307 | 0.0 | 2.61 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.08 Other | | 0.05105 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76465 -515.64591 -515.64591 -0.87901294 -44.146381 11.043741 30.465601 -515.64591 0 76500 -515.64592 -515.64592 0.35607395 -0.56463888 0.64305536 0.98980538 -515.64592 0 76600 -515.64592 -515.64592 -0.079543608 -0.14771735 -0.058619259 -0.032294211 -515.64592 0 76700 -515.64592 -515.64592 -0.00068840936 -0.013274021 -0.0047455318 0.015954324 -515.64592 0 76800 -515.64592 -515.64592 -1.5252721e-05 -0.00010276155 -9.5602684e-06 6.6563661e-05 -515.64592 0 76900 -515.64592 -515.64592 3.3975548e-08 5.0896318e-08 1.1968165e-08 3.9062162e-08 -515.64592 0 77000 -515.64592 -515.64592 -4.3686238e-08 -6.2799123e-08 -9.0535504e-08 2.2275912e-08 -515.64592 0 77040 -515.64592 -515.64592 2.7926888e-09 3.3777236e-09 1.7189633e-09 3.2813794e-09 -515.64592 0 Loop time of 0.683063 on 1 procs for 575 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.645913696 -515.645918777 -515.645918777 Force two-norm initial, final = 0.0444617 4.6122e-12 Force max component initial, final = 0.0348696 2.66798e-12 Final line search alpha, max atom move = 1 2.66798e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60558 | 0.60558 | 0.60558 | 0.0 | 88.66 Neigh | 0.0034137 | 0.0034137 | 0.0034137 | 0.0 | 0.50 Comm | 0.017779 | 0.017779 | 0.017779 | 0.0 | 2.60 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.09 Other | | 0.05552 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25211 ave 25211 max 25211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25211 Ave neighs/atom = 217.336 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77040 -515.64256 -515.64256 1.9948307 -35.491478 9.9239454 31.552025 -515.64256 0 77100 -515.64257 -515.64257 0.050802 -0.32864016 0.025262423 0.45578374 -515.64257 0 77200 -515.64257 -515.64257 -0.25524359 0.17251595 -0.10283503 -0.83541169 -515.64257 0 77300 -515.64257 -515.64257 0.0032876973 0.056924775 0.057673557 -0.10473524 -515.64257 0 77387 -515.64257 -515.64257 -4.6540057e-05 -0.0013661691 -0.0011310491 0.002357598 -515.64257 0 Loop time of 0.424383 on 1 procs for 347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.642564321 -515.642568807 -515.642568807 Force two-norm initial, final = 0.0394763 3.02566e-06 Force max component initial, final = 0.0280334 1.86216e-06 Final line search alpha, max atom move = 1 1.86216e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37635 | 0.37635 | 0.37635 | 0.0 | 88.68 Neigh | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.24 Comm | 0.011234 | 0.011234 | 0.011234 | 0.0 | 2.65 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.08 Other | | 0.03539 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77387 -515.6396 -515.6396 3.9210881 -28.381076 8.7954542 31.348886 -515.6396 0 77400 -515.6396 -515.6396 -1.0592459 -0.29786321 -0.93879351 -1.9410811 -515.6396 0 77500 -515.6396 -515.6396 -0.29068044 -0.32701704 -0.33985241 -0.20517186 -515.6396 0 77600 -515.6396 -515.6396 -0.0069161067 -0.0034114256 -0.015664299 -0.0016725955 -515.6396 0 77700 -515.6396 -515.6396 0.00029142057 0.00039149466 0.00015700363 0.00032576341 -515.6396 0 77786 -515.6396 -515.6396 3.5951133e-07 2.7576266e-07 4.514917e-07 3.5127963e-07 -515.6396 0 Loop time of 0.478932 on 1 procs for 399 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.639598392 -515.639602204 -515.639602204 Force two-norm initial, final = 0.035189 1.98843e-09 Force max component initial, final = 0.0247614 4.62054e-10 Final line search alpha, max atom move = 1 4.62054e-10 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42532 | 0.42532 | 0.42532 | 0.0 | 88.81 Neigh | 0.001893 | 0.001893 | 0.001893 | 0.0 | 0.40 Comm | 0.012424 | 0.012424 | 0.012424 | 0.0 | 2.59 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.08 Other | | 0.03886 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77786 -515.63702 -515.63702 8.6901039 -16.228821 7.6680006 34.631133 -515.63702 0 77800 -515.63702 -515.63702 -10.379712 -5.4277771 -6.3872949 -19.324064 -515.63702 0 77900 -515.63702 -515.63702 0.19889716 0.23460672 0.13134013 0.23074462 -515.63702 0 78000 -515.63702 -515.63702 -0.044476266 -0.054357236 -0.0032943164 -0.075777246 -515.63702 0 78100 -515.63702 -515.63702 0.0025882599 0.0079639736 0.043493524 -0.043692718 -515.63702 0 78200 -515.63702 -515.63702 0.0060383811 0.029840383 0.00070645603 -0.012431696 -515.63702 0 78300 -515.63702 -515.63702 2.6046209e-05 1.1959336e-05 3.8197251e-05 2.7982042e-05 -515.63702 0 78389 -515.63702 -515.63702 -1.5021452e-07 -1.7830331e-07 -7.6434082e-08 -1.9590618e-07 -515.63702 0 Loop time of 0.710934 on 1 procs for 603 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.637016815 -515.637020652 -515.637020652 Force two-norm initial, final = 0.0318769 2.21747e-10 Force max component initial, final = 0.0273541 1.5474e-10 Final line search alpha, max atom move = 1 1.5474e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63142 | 0.63142 | 0.63142 | 0.0 | 88.82 Neigh | 0.001919 | 0.001919 | 0.001919 | 0.0 | 0.27 Comm | 0.018517 | 0.018517 | 0.018517 | 0.0 | 2.60 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.08 Other | | 0.05838 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25208 ave 25208 max 25208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25208 Ave neighs/atom = 217.31 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78389 -515.63484 -515.63484 0.22206324 -27.37012 6.5374298 21.49888 -515.63484 0 78400 -515.63484 -515.63484 -1.305648 2.6354824 4.3580384 -10.910465 -515.63484 0 78500 -515.63484 -515.63484 0.029694477 -0.45724238 0.039612131 0.50671368 -515.63484 0 78600 -515.63484 -515.63484 0.043570869 0.052201038 0.18268783 -0.10417627 -515.63484 0 78700 -515.63484 -515.63484 -0.021213829 -0.021885268 -0.024380739 -0.017375478 -515.63484 0 78800 -515.63484 -515.63484 0.00033934017 -0.0021075633 -0.00563067 0.0087562539 -515.63484 0 78870 -515.63484 -515.63484 3.8161142e-05 4.6707192e-05 2.7904131e-05 3.9872103e-05 -515.63484 0 Loop time of 0.563303 on 1 procs for 481 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.634841291 -515.634843175 -515.634843175 Force two-norm initial, final = 0.0286549 5.34186e-08 Force max component initial, final = 0.021619 3.68933e-08 Final line search alpha, max atom move = 1 3.68933e-08 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50144 | 0.50144 | 0.50144 | 0.0 | 89.02 Neigh | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.26 Comm | 0.014612 | 0.014612 | 0.014612 | 0.0 | 2.59 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.08 Other | | 0.04523 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78870 -515.63304 -515.63304 1.6468034 -21.221501 5.4157049 20.746206 -515.63304 0 78900 -515.63304 -515.63304 -0.063189878 -0.17375802 -0.10139109 0.085579474 -515.63304 0 79000 -515.63304 -515.63304 -0.093753514 -0.14819347 -0.27712671 0.14405964 -515.63304 0 79100 -515.63304 -515.63304 0.017541137 0.001176273 0.016310171 0.035136968 -515.63304 0 79200 -515.63304 -515.63304 -0.0029984572 -0.010695317 -0.0054217498 0.0071216953 -515.63304 0 79300 -515.63304 -515.63304 -3.1577247e-05 -3.0071971e-05 -6.4071553e-05 -5.8821653e-07 -515.63304 0 79400 -515.63304 -515.63304 -6.766376e-09 -1.2792273e-08 5.8682186e-12 -7.5127232e-09 -515.63304 0 79500 -515.63304 -515.63304 -4.4383147e-09 -1.3093335e-08 -1.3012046e-08 1.2790437e-08 -515.63304 0 79573 -515.63304 -515.63304 -2.7334069e-10 -1.8771184e-09 1.6802344e-09 -6.2313805e-10 -515.63304 0 Loop time of 0.849326 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.633041852 -515.633043309 -515.633043309 Force two-norm initial, final = 0.0244204 2.85241e-12 Force max component initial, final = 0.0167624 1.48271e-12 Final line search alpha, max atom move = 1 1.48271e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75558 | 0.75558 | 0.75558 | 0.0 | 88.96 Neigh | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.11 Comm | 0.02194 | 0.02194 | 0.02194 | 0.0 | 2.58 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.09 Other | | 0.06998 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25236 ave 25236 max 25236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25236 Ave neighs/atom = 217.552 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79573 -515.63162 -515.63162 0.66155547 -19.219193 4.2829233 16.920936 -515.63162 0 79600 -515.63162 -515.63162 0.5490891 0.53163996 0.62028173 0.49534562 -515.63162 0 79700 -515.63162 -515.63162 -0.086657729 -0.018392622 -0.31565887 0.074078309 -515.63162 0 79800 -515.63162 -515.63162 0.010155876 0.039060949 -0.056090864 0.047497541 -515.63162 0 79900 -515.63162 -515.63162 -0.0019394103 -0.0058641373 0.0089627746 -0.0089168681 -515.63162 0 80000 -515.63162 -515.63162 0.0002573877 0.0003625313 0.00015224328 0.00025738851 -515.63162 0 80100 -515.63162 -515.63162 -5.147297e-08 -5.2397118e-08 -7.2680868e-08 -2.9340923e-08 -515.63162 0 80200 -515.63162 -515.63162 -1.2344098e-08 -1.3460189e-08 -3.1348541e-08 7.7764347e-09 -515.63162 0 80217 -515.63162 -515.63162 -1.4715925e-09 -1.2927811e-09 3.5522271e-09 -6.6742234e-09 -515.63162 0 Loop time of 0.76531 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.63162217 -515.631623129 -515.631623129 Force two-norm initial, final = 0.0209511 8.05871e-12 Force max component initial, final = 0.0151808 5.2718e-12 Final line search alpha, max atom move = 1 5.2718e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67962 | 0.67962 | 0.67962 | 0.0 | 88.80 Neigh | 0.001477 | 0.001477 | 0.001477 | 0.0 | 0.19 Comm | 0.019911 | 0.019911 | 0.019911 | 0.0 | 2.60 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.09 Other | | 0.0635 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80217 -515.63057 -515.63057 -0.77372807 -17.717555 3.1284006 12.26797 -515.63057 0 80300 -515.63057 -515.63057 -0.71789708 -0.62051212 -0.73500849 -0.79817063 -515.63057 0 80400 -515.63057 -515.63057 -0.0097097456 0.023944448 -0.029303952 -0.023769733 -515.63057 0 80500 -515.63057 -515.63057 0.0046614647 0.0033200664 -0.014031767 0.024696095 -515.63057 0 80600 -515.63057 -515.63057 -0.0030654373 0.0063203618 0.0046988705 -0.020215544 -515.63057 0 80612 -515.63057 -515.63057 -0.020117627 -0.02229465 -0.017657666 -0.020400565 -515.63057 0 Loop time of 0.463948 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.630573463 -515.630574063 -515.630574063 Force two-norm initial, final = 0.0175139 2.76787e-05 Force max component initial, final = 0.0139947 1.76102e-05 Final line search alpha, max atom move = 1 1.76102e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41386 | 0.41386 | 0.41386 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012077 | 0.012077 | 0.012077 | 0.0 | 2.60 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.08 Other | | 0.03757 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25244 ave 25244 max 25244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25244 Ave neighs/atom = 217.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80612 -515.6299 -515.6299 1.5521106 -9.0379391 1.9211073 11.773164 -515.6299 0 80700 -515.6299 -515.6299 0.35867417 0.47102641 0.16816768 0.43682843 -515.6299 0 80800 -515.6299 -515.6299 0.00062195771 -0.0032153203 -0.00093116569 0.0060123591 -515.6299 0 80810 -515.6299 -515.6299 -0.012089067 -0.016773675 -0.012489291 -0.0070042351 -515.6299 0 Loop time of 0.234285 on 1 procs for 198 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629899429 -515.629899805 -515.629899805 Force two-norm initial, final = 0.0120891 1.99704e-05 Force max component initial, final = 0.00929938 1.32492e-05 Final line search alpha, max atom move = 1 1.32492e-05 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20746 | 0.20746 | 0.20746 | 0.0 | 88.55 Neigh | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 0.64 Comm | 0.0060735 | 0.0060735 | 0.0060735 | 0.0 | 2.59 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.11 Modify | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.08 Other | | 0.01882 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80810 -515.62961 -515.62961 2.4842569 -2.4137457 0.7063011 9.1602155 -515.62961 0 80900 -515.62961 -515.62961 0.071301475 0.26852394 0.24159437 -0.29621388 -515.62961 0 81000 -515.62961 -515.62961 0.029134876 0.067042323 0.11628947 -0.095927161 -515.62961 0 81100 -515.62961 -515.62961 0.004729673 0.0076494593 0.033612456 -0.027072896 -515.62961 0 81200 -515.62961 -515.62961 0.00040371466 0.0011232387 0.0017935032 -0.0017055979 -515.62961 0 81300 -515.62961 -515.62961 0.00019867083 0.00019117203 0.00017810778 0.0002267327 -515.62961 0 81400 -515.62961 -515.62961 5.9164069e-05 7.8271638e-05 0.00019979246 -0.00010057189 -515.62961 0 81500 -515.62961 -515.62961 8.0591106e-06 2.044463e-05 -2.4789691e-05 2.8522394e-05 -515.62961 0 81576 -515.62961 -515.62961 5.5690567e-08 -7.3243563e-08 5.5634326e-08 1.8468094e-07 -515.62961 0 Loop time of 0.915813 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629608325 -515.629608533 -515.629608533 Force two-norm initial, final = 0.00774306 2.7066e-10 Force max component initial, final = 0.00723548 1.45876e-10 Final line search alpha, max atom move = 1 1.45876e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81664 | 0.81664 | 0.81664 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0236 | 0.0236 | 0.0236 | 0.0 | 2.58 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.09 Other | | 0.07463 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81576 -515.6297 -515.6297 2.6666448 3.2457683 -0.52495175 5.279118 -515.6297 0 81600 -515.6297 -515.6297 -0.20739333 -0.59532272 0.61498876 -0.64184602 -515.6297 0 81700 -515.6297 -515.6297 -0.00021886489 0.00066264845 -0.0014062244 8.6981282e-05 -515.6297 0 81800 -515.6297 -515.6297 -1.2442984e-06 -4.7434848e-06 -3.497912e-06 4.5085015e-06 -515.6297 0 81900 -515.6297 -515.6297 -1.9383732e-07 -3.7054825e-07 -2.2196264e-07 1.0998926e-08 -515.6297 0 81999 -515.6297 -515.6297 -8.4533353e-09 -8.8857318e-10 -8.2761345e-09 -1.6195298e-08 -515.6297 0 Loop time of 0.52721 on 1 procs for 423 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629702285 -515.62970242 -515.62970242 Force two-norm initial, final = 0.00521457 1.62022e-11 Force max component initial, final = 0.00416988 1.27924e-11 Final line search alpha, max atom move = 1 1.27924e-11 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46908 | 0.46908 | 0.46908 | 0.0 | 88.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013788 | 0.013788 | 0.013788 | 0.0 | 2.62 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.08 Other | | 0.04382 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81999 -515.63018 -515.63018 3.829176 10.472683 -1.7544219 2.7692671 -515.63018 0 82000 -515.63018 -515.63018 -3.1127177 -1.1604358 -5.0939487 -3.0837686 -515.63018 0 82100 -515.63018 -515.63018 0.020056022 0.023749934 0.022295318 0.014122814 -515.63018 0 82200 -515.63018 -515.63018 0.00014371273 0.00035201137 0.00042567168 -0.00034654485 -515.63018 0 82300 -515.63018 -515.63018 -1.1230239e-06 -8.5142549e-07 -8.0608276e-07 -1.7115635e-06 -515.63018 0 82400 -515.63018 -515.63018 -2.4516532e-08 -1.827167e-07 2.937748e-07 -1.8460769e-07 -515.63018 0 82403 -515.63018 -515.63018 2.2434157e-08 -1.3040642e-07 3.5255388e-07 -1.5484499e-07 -515.63018 0 Loop time of 0.47862 on 1 procs for 404 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.630178951 -515.630179137 -515.630179137 Force two-norm initial, final = 0.00893745 3.21866e-10 Force max component initial, final = 0.0082722 2.78478e-10 Final line search alpha, max atom move = 1 2.78478e-10 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42664 | 0.42664 | 0.42664 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012357 | 0.012357 | 0.012357 | 0.0 | 2.58 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.08 Other | | 0.03916 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82403 -515.63103 -515.63103 5.6878415 18.473581 -2.9491752 1.539119 -515.63103 0 82500 -515.63103 -515.63103 0.077571986 0.09053331 -0.011357982 0.15354063 -515.63103 0 82600 -515.63103 -515.63103 -0.0015665365 -0.000932046 -0.0028059743 -0.00096158917 -515.63103 0 82700 -515.63103 -515.63103 2.6704394e-05 1.7924368e-05 5.4093799e-05 8.0950151e-06 -515.63103 0 82800 -515.63103 -515.63103 -1.8088912e-06 -2.5509217e-06 -1.1147922e-06 -1.7609597e-06 -515.63103 0 82834 -515.63103 -515.63103 1.0380309e-07 1.5727754e-07 9.5370269e-08 5.8761465e-08 -515.63103 0 Loop time of 0.534164 on 1 procs for 431 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.6310299 -515.631030234 -515.631030234 Force two-norm initial, final = 0.0151071 1.53247e-10 Force max component initial, final = 0.014592 1.24231e-10 Final line search alpha, max atom move = 1 1.24231e-10 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47503 | 0.47503 | 0.47503 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014 | 0.014 | 0.014 | 0.0 | 2.62 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.09 Other | | 0.04457 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82834 -515.63226 -515.63226 3.3948776 18.586457 -4.1010571 -4.300767 -515.63226 0 82900 -515.63226 -515.63226 -0.025648506 0.016559552 0.089722583 -0.18322765 -515.63226 0 83000 -515.63226 -515.63226 2.3593909e-05 -0.00026031838 -0.00015715491 0.00048825502 -515.63226 0 83100 -515.63226 -515.63226 6.3612682e-05 0.00011758667 4.8513372e-05 2.4738009e-05 -515.63226 0 83200 -515.63226 -515.63226 -1.82044e-07 -4.4013443e-06 3.6649163e-06 1.9029601e-07 -515.63226 0 83300 -515.63226 -515.63226 2.0527564e-07 -3.5968703e-08 2.3689003e-07 4.1490558e-07 -515.63226 0 83376 -515.63226 -515.63226 -1.0815292e-09 -3.9682916e-10 -1.1393081e-09 -1.7084504e-09 -515.63226 0 Loop time of 0.652255 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.632255202 -515.632255833 -515.632255833 Force two-norm initial, final = 0.0159094 3.08764e-12 Force max component initial, final = 0.0146812 1.34949e-12 Final line search alpha, max atom move = 1 1.34949e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58028 | 0.58028 | 0.58028 | 0.0 | 88.97 Neigh | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.14 Comm | 0.016804 | 0.016804 | 0.016804 | 0.0 | 2.58 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.08 Other | | 0.05361 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25228 ave 25228 max 25228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25228 Ave neighs/atom = 217.483 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83376 -515.63386 -515.63386 3.2301425 21.999046 -5.217068 -7.091551 -515.63386 0 83400 -515.63386 -515.63386 -0.10182249 -0.051200895 0.018045571 -0.27231215 -515.63386 0 83500 -515.63386 -515.63386 -0.28472939 -0.062772296 -0.58899295 -0.20242293 -515.63386 0 83600 -515.63386 -515.63386 -0.0039513253 -0.0017444796 -0.0030844735 -0.007025023 -515.63386 0 83700 -515.63386 -515.63386 -0.0027397197 -0.0051862845 -0.0028708817 -0.00016199298 -515.63386 0 83800 -515.63386 -515.63386 -4.149271e-06 8.6243163e-06 -3.2550065e-05 1.1477936e-05 -515.63386 0 83848 -515.63386 -515.63386 -1.4458309e-07 -3.3197674e-07 1.6496025e-07 -2.6673277e-07 -515.63386 0 Loop time of 0.567392 on 1 procs for 472 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.633861676 -515.633862705 -515.633862705 Force two-norm initial, final = 0.0193572 3.62162e-10 Force max component initial, final = 0.0173768 2.62223e-10 Final line search alpha, max atom move = 1 2.62223e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50478 | 0.50478 | 0.50478 | 0.0 | 88.97 Neigh | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.17 Comm | 0.014848 | 0.014848 | 0.014848 | 0.0 | 2.62 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.09 Other | | 0.0462 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83848 -515.63584 -515.63584 3.2626786 25.430498 -6.3039167 -9.3385457 -515.63584 0 83900 -515.63585 -515.63585 -0.59966326 -0.71515608 -0.66159759 -0.4222361 -515.63585 0 84000 -515.63585 -515.63585 0.03495075 0.37288674 -0.59940244 0.33136795 -515.63585 0 84100 -515.63585 -515.63585 -0.012898009 -0.11080917 0.043160852 0.028954295 -515.63585 0 84200 -515.63585 -515.63585 -0.0018501997 -0.0027783435 -0.00084835847 -0.0019238972 -515.63585 0 84295 -515.63585 -515.63585 9.5970482e-08 1.0040935e-07 7.5471355e-08 1.1203074e-07 -515.63585 0 Loop time of 0.530188 on 1 procs for 447 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.63584469 -515.635846265 -515.635846265 Force two-norm initial, final = 0.0227587 1.89981e-10 Force max component initial, final = 0.0200873 8.84923e-11 Final line search alpha, max atom move = 1 8.84923e-11 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47283 | 0.47283 | 0.47283 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013637 | 0.013637 | 0.013637 | 0.0 | 2.57 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.08 Other | | 0.04321 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84295 -515.63824 -515.63824 -1.3825155 20.6162 -7.3801639 -17.383583 -515.63824 0 84300 -515.63824 -515.63824 -5.3477732 -4.9492242 -4.4573263 -6.636769 -515.63824 0 84400 -515.63824 -515.63824 1.1340119 0.94176767 0.23337651 2.2268916 -515.63824 0 84500 -515.63824 -515.63824 0.38250586 0.39528524 0.54646986 0.20576249 -515.63824 0 84600 -515.63824 -515.63824 -0.088419821 -0.045626147 0.049907716 -0.26954103 -515.63824 0 84700 -515.63824 -515.63824 -6.7345665e-05 -0.00026032363 -0.00030478105 0.00036306769 -515.63824 0 84800 -515.63824 -515.63824 -1.0234178e-05 -2.2210675e-05 -9.2411274e-07 -7.5677453e-06 -515.63824 0 84900 -515.63824 -515.63824 -3.0316869e-08 2.6223188e-08 9.70777e-08 -2.142515e-07 -515.63824 0 85000 -515.63824 -515.63824 1.3754219e-07 1.7735647e-07 1.7877603e-07 5.6494072e-08 -515.63824 0 85053 -515.63824 -515.63824 -1.4350878e-08 -1.7340455e-08 -1.8888314e-08 -6.8238635e-09 -515.63824 0 Loop time of 0.897694 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.638236594 -515.638239369 -515.638239369 Force two-norm initial, final = 0.0233185 2.85681e-11 Force max component initial, final = 0.0162845 1.49197e-11 Final line search alpha, max atom move = 1 1.49197e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79968 | 0.79968 | 0.79968 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023127 | 0.023127 | 0.023127 | 0.0 | 2.58 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.08 Other | | 0.07397 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85053 -515.64101 -515.64101 1.3502587 29.014559 -8.4740723 -16.48971 -515.64101 0 85100 -515.64101 -515.64101 -0.45540988 -0.39975527 -0.40542461 -0.56104977 -515.64101 0 85200 -515.64101 -515.64101 -0.001840089 0.010112067 0.016469152 -0.032101486 -515.64101 0 85300 -515.64101 -515.64101 -0.015753948 -0.014217056 -0.019827825 -0.013216962 -515.64101 0 85400 -515.64101 -515.64101 3.779371e-05 2.658185e-05 -1.9979236e-05 0.00010677852 -515.64101 0 85500 -515.64101 -515.64101 1.0315249e-08 3.8851576e-08 -3.8310303e-08 3.0404476e-08 -515.64101 0 85564 -515.64101 -515.64101 -3.8041988e-09 -1.0026086e-09 -1.5382501e-09 -8.8717378e-09 -515.64101 0 Loop time of 0.591839 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.641007652 -515.641010781 -515.641010781 Force two-norm initial, final = 0.0284008 8.94286e-12 Force max component initial, final = 0.0229182 7.00771e-12 Final line search alpha, max atom move = 1 7.00771e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52723 | 0.52723 | 0.52723 | 0.0 | 89.08 Neigh | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.16 Comm | 0.015304 | 0.015304 | 0.015304 | 0.0 | 2.59 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.09 Other | | 0.04771 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25217 ave 25217 max 25217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25217 Ave neighs/atom = 217.388 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85564 -515.64416 -515.64416 3.6304562 37.119171 -9.6001065 -16.627696 -515.64416 0 85600 -515.64416 -515.64416 0.36481683 -0.23220766 1.3937958 -0.067137595 -515.64416 0 85700 -515.64416 -515.64416 0.0299138 0.39209868 -0.13804443 -0.16431285 -515.64416 0 85800 -515.64416 -515.64416 -0.56544115 -0.73194356 -0.53988143 -0.42449847 -515.64416 0 85900 -515.64416 -515.64416 0.031247041 -0.037547884 0.053946388 0.077342619 -515.64416 0 85943 -515.64416 -515.64416 -0.019334427 -0.018715496 -0.019441252 -0.019846532 -515.64416 0 Loop time of 0.465354 on 1 procs for 379 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.644156312 -515.644160031 -515.644160031 Force two-norm initial, final = 0.0342156 3.33923e-05 Force max component initial, final = 0.0293199 1.56766e-05 Final line search alpha, max atom move = 1 1.56766e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41351 | 0.41351 | 0.41351 | 0.0 | 88.86 Neigh | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.21 Comm | 0.011972 | 0.011972 | 0.011972 | 0.0 | 2.57 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.09 Other | | 0.0384 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25220 ave 25220 max 25220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25220 Ave neighs/atom = 217.414 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85943 -515.64767 -515.64767 4.3077752 44.069901 -10.857179 -20.289396 -515.64767 0 86000 -515.64767 -515.64767 2.0627261 3.9696873 -0.97429255 3.1927837 -515.64767 0 86100 -515.64768 -515.64768 0.17508752 -0.95195507 1.0113465 0.46587113 -515.64768 0 86200 -515.64768 -515.64768 -0.18745591 -0.23953247 -0.12645478 -0.19638049 -515.64768 0 86300 -515.64768 -515.64768 -0.039955698 -0.24330121 -0.08617722 0.20961134 -515.64768 0 86400 -515.64768 -515.64768 -0.18999151 -0.26482542 -0.20778093 -0.09736819 -515.64768 0 86500 -515.64768 -515.64768 0.0084042947 -0.045133297 -0.0077428328 0.078089014 -515.64768 0 86600 -515.64768 -515.64768 0.080154457 0.11217178 0.10567786 0.022613735 -515.64768 0 86700 -515.64768 -515.64768 5.0801056e-05 -0.00013652226 -0.00026274461 0.00055167004 -515.64768 0 86769 -515.64768 -515.64768 -1.1665705e-05 2.6757072e-05 -4.0327919e-05 -2.1426267e-05 -515.64768 0 Loop time of 0.996824 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.647667665 -515.647675442 -515.647675442 Force two-norm initial, final = 0.0405162 8.23595e-08 Force max component initial, final = 0.0348102 3.1854e-08 Final line search alpha, max atom move = 1 3.1854e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88648 | 0.88648 | 0.88648 | 0.0 | 88.93 Neigh | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.10 Comm | 0.026018 | 0.026018 | 0.026018 | 0.0 | 2.61 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.09 Other | | 0.0822 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86769 -515.65157 -515.65157 0.042134216 43.902807 -12.268965 -31.50744 -515.65157 0 86800 -515.65157 -515.65157 3.5882259 1.3587986 10.676524 -1.2706449 -515.65157 0 86900 -515.65157 -515.65157 0.0060138373 -0.023853908 0.069453266 -0.027557846 -515.65157 0 86975 -515.65157 -515.65157 -0.12142313 -0.196499 -0.062445601 -0.10532477 -515.65157 0 Loop time of 0.255569 on 1 procs for 206 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.651567075 -515.651573334 -515.651573334 Force two-norm initial, final = 0.0452129 0.000183156 Force max component initial, final = 0.0346778 0.000155207 Final line search alpha, max atom move = 1 0.000155207 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22525 | 0.22525 | 0.22525 | 0.0 | 88.14 Neigh | 0.00229 | 0.00229 | 0.00229 | 0.0 | 0.90 Comm | 0.0066972 | 0.0066972 | 0.0066972 | 0.0 | 2.62 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.08 Other | | 0.02109 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86975 -515.65582 -515.65582 8.7163757 49.536672 -12.56392 -10.823625 -515.65582 0 87000 -515.65583 -515.65583 0.13473311 0.48477384 0.54057844 -0.62115295 -515.65583 0 87100 -515.65583 -515.65583 -0.49324819 -0.23948763 -0.50228427 -0.73797266 -515.65583 0 87200 -515.65583 -515.65583 0.0054923014 -0.002388286 0.0038216361 0.015043554 -515.65583 0 87263 -515.65583 -515.65583 0.00021183155 0.018472023 0.01955804 -0.037394568 -515.65583 0 Loop time of 0.367002 on 1 procs for 288 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.655824239 -515.655829407 -515.655829407 Force two-norm initial, final = 0.0427462 3.66175e-05 Force max component initial, final = 0.0391277 2.95373e-05 Final line search alpha, max atom move = 1 2.95373e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32518 | 0.32518 | 0.32518 | 0.0 | 88.60 Neigh | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.28 Comm | 0.0096171 | 0.0096171 | 0.0096171 | 0.0 | 2.62 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.08 Other | | 0.03082 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87263 -515.66043 -515.66043 -6.1427039 40.483589 -14.502123 -44.409578 -515.66043 0 87300 -515.66044 -515.66044 3.0717267 4.2099136 3.3265863 1.6786801 -515.66044 0 87400 -515.66044 -515.66044 -0.44933591 -2.3874301 0.39945151 0.63997085 -515.66044 0 87500 -515.66044 -515.66044 0.019718442 -0.12064143 -0.14256791 0.32236466 -515.66044 0 87600 -515.66044 -515.66044 0.025575926 0.053548144 -0.025601605 0.048781239 -515.66044 0 87699 -515.66044 -515.66044 0.016291181 0.015370712 0.027070347 0.0064324845 -515.66044 0 Loop time of 0.53343 on 1 procs for 436 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.660429904 -515.660439157 -515.660439157 Force two-norm initial, final = 0.0507092 2.51882e-05 Force max component initial, final = 0.0350781 2.13821e-05 Final line search alpha, max atom move = 1 2.13821e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47405 | 0.47405 | 0.47405 | 0.0 | 88.87 Neigh | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.18 Comm | 0.014013 | 0.014013 | 0.014013 | 0.0 | 2.63 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.08 Other | | 0.04387 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87699 -515.66541 -515.66541 -0.59998661 54.325605 -15.545719 -40.579846 -515.66541 0 87700 -515.66541 -515.66541 0.089426936 -3.1885613 -4.2271396 7.6839817 -515.66541 0 87800 -515.66542 -515.66542 0.63695087 0.67335237 1.2109831 0.026517119 -515.66542 0 87900 -515.66542 -515.66542 -0.050303201 -0.029415192 0.026532684 -0.14802709 -515.66542 0 88000 -515.66542 -515.66542 0.049166079 0.037561772 0.010913462 0.099023003 -515.66542 0 88100 -515.66542 -515.66542 0.00021333367 0.016749517 -0.006263514 -0.0098460021 -515.66542 0 88200 -515.66542 -515.66542 6.3139233e-05 3.1746635e-05 9.7388727e-05 6.0282337e-05 -515.66542 0 88269 -515.66542 -515.66542 -3.4095821e-08 -6.2022354e-07 7.3923435e-07 -2.2129828e-07 -515.66542 0 Loop time of 0.687272 on 1 procs for 570 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.665411481 -515.665421035 -515.665421035 Force two-norm initial, final = 0.0567185 8.86009e-10 Force max component initial, final = 0.0429102 5.839e-10 Final line search alpha, max atom move = 1 5.839e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61246 | 0.61246 | 0.61246 | 0.0 | 89.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018003 | 0.018003 | 0.018003 | 0.0 | 2.62 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.09 Other | | 0.0561 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25212 ave 25212 max 25212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25212 Ave neighs/atom = 217.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88269 -515.67074 -515.67074 -3.9919815 54.704644 -17.411839 -49.26875 -515.67074 0 88300 -515.67075 -515.67075 -0.11042723 -6.6670183 12.944357 -6.6086207 -515.67075 0 88400 -515.67075 -515.67075 0.036980414 0.10380659 0.12133477 -0.11420012 -515.67075 0 88500 -515.67075 -515.67075 -0.00012443547 0.00019864485 -0.0024475075 0.0018755562 -515.67075 0 88600 -515.67075 -515.67075 -5.4514382e-05 -3.3427345e-05 5.8700552e-05 -0.00018881635 -515.67075 0 88700 -515.67075 -515.67075 -1.3934067e-07 -1.1527401e-07 -1.757728e-07 -1.2697519e-07 -515.67075 0 88773 -515.67075 -515.67075 2.5143375e-09 7.8657803e-10 -1.2426961e-08 1.9183396e-08 -515.67075 0 Loop time of 0.616636 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67073845 -515.670750079 -515.670750079 Force two-norm initial, final = 0.0616337 1.91921e-11 Force max component initial, final = 0.0432094 1.51526e-11 Final line search alpha, max atom move = 1 1.51526e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54292 | 0.54292 | 0.54292 | 0.0 | 88.05 Neigh | 0.0063081 | 0.0063081 | 0.0063081 | 0.0 | 1.02 Comm | 0.016345 | 0.016345 | 0.016345 | 0.0 | 2.65 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.08 Other | | 0.05042 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824 ave 4824 max 4824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25189 ave 25189 max 25189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25189 Ave neighs/atom = 217.147 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88773 -515.6764 -515.6764 -6.8717952 57.854608 -21.438418 -57.031575 -515.6764 0 88800 -515.67641 -515.67641 -4.9619875 -5.8774073 -9.9706675 0.96211234 -515.67641 0 88900 -515.67641 -515.67641 0.22824205 -1.4078139 3.4295402 -1.3370001 -515.67641 0 89000 -515.67641 -515.67641 -0.80612399 -0.83871992 -1.4342379 -0.14541411 -515.67641 0 89100 -515.67641 -515.67641 -0.59638586 -0.42018076 -0.39820257 -0.97077425 -515.67641 0 89200 -515.67641 -515.67641 -0.096440801 -0.097600553 -0.11422256 -0.077499296 -515.67641 0 89300 -515.67641 -515.67641 -0.033840315 -0.030271308 -0.045871855 -0.025377783 -515.67641 0 89400 -515.67641 -515.67641 -0.00072336418 -0.0017931922 -0.0041613893 0.003784489 -515.67641 0 89412 -515.67641 -515.67641 -0.0014241753 -0.0021547994 -0.0041856178 0.0020678915 -515.67641 0 Loop time of 0.77121 on 1 procs for 639 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.676396256 -515.676410872 -515.676410872 Force two-norm initial, final = 0.0682927 4.34415e-06 Force max component initial, final = 0.0456971 3.30604e-06 Final line search alpha, max atom move = 1 3.30604e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68247 | 0.68247 | 0.68247 | 0.0 | 88.49 Neigh | 0.0046353 | 0.0046353 | 0.0046353 | 0.0 | 0.60 Comm | 0.020415 | 0.020415 | 0.020415 | 0.0 | 2.65 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.09 Other | | 0.06287 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89412 -515.6824 -515.6824 10.071174 75.116036 -6.0352133 -38.867302 -515.6824 0 89500 -515.68241 -515.68241 0.61315662 -1.0972054 1.1690969 1.7675784 -515.68241 0 89600 -515.68241 -515.68241 -0.020755894 0.15511222 0.33343862 -0.55081852 -515.68241 0 89698 -515.68241 -515.68241 0.0012304965 0.0054105176 -0.0098113661 0.0080923381 -515.68241 0 Loop time of 0.345516 on 1 procs for 286 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.682399542 -515.682411094 -515.682411094 Force two-norm initial, final = 0.0688119 1.163e-05 Force max component initial, final = 0.0593305 7.74957e-06 Final line search alpha, max atom move = 1 7.74957e-06 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30328 | 0.30328 | 0.30328 | 0.0 | 87.78 Neigh | 0.0048072 | 0.0048072 | 0.0048072 | 0.0 | 1.39 Comm | 0.0091937 | 0.0091937 | 0.0091937 | 0.0 | 2.66 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.08 Other | | 0.02791 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89698 -515.68871 -515.68871 -8.4041389 65.94006 -27.628292 -63.524185 -515.68871 0 89700 -515.68872 -515.68872 -16.399023 -23.691575 -14.810756 -10.694737 -515.68872 0 89800 -515.68873 -515.68873 0.78047296 2.2865271 -2.2101881 2.2650799 -515.68873 0 89900 -515.68873 -515.68873 -0.71337953 -0.78739069 -1.1897622 -0.16298569 -515.68873 0 90000 -515.68873 -515.68873 0.16490101 -0.07811324 0.31134642 0.26146986 -515.68873 0 90075 -515.68873 -515.68873 0.046921778 -0.015718264 0.12578183 0.030701771 -515.68873 0 Loop time of 0.446019 on 1 procs for 377 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.68871345 -515.688730678 -515.688730678 Force two-norm initial, final = 0.0776037 0.000123726 Force max component initial, final = 0.052083 9.9349e-05 Final line search alpha, max atom move = 1 9.9349e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39265 | 0.39265 | 0.39265 | 0.0 | 88.03 Neigh | 0.0056031 | 0.0056031 | 0.0056031 | 0.0 | 1.26 Comm | 0.011733 | 0.011733 | 0.011733 | 0.0 | 2.63 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.08 Other | | 0.03559 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90075 -515.69532 -515.69532 -27.435278 69.413446 -30.498297 -121.22098 -515.69532 0 90100 -515.69535 -515.69535 -0.83580632 -0.84265035 -2.8815209 1.2167523 -515.69535 0 90200 -515.69535 -515.69535 -1.1421259 -0.94527651 -2.3721137 -0.10898759 -515.69535 0 90300 -515.69535 -515.69535 1.0128502 0.6753844 1.2574565 1.1057096 -515.69535 0 90400 -515.69535 -515.69535 -0.14980893 -0.38371254 -0.23037356 0.16465931 -515.69535 0 90500 -515.69535 -515.69535 -0.015879457 -0.013907258 -0.015697962 -0.01803315 -515.69535 0 90600 -515.69535 -515.69535 -0.0003341452 -0.0006775106 -0.0011594377 0.00083451271 -515.69535 0 90700 -515.69535 -515.69535 -0.00098367422 -0.00063829789 -0.0012301149 -0.0010826098 -515.69535 0 90800 -515.69535 -515.69535 -7.1398724e-06 -1.9431606e-05 -1.7035482e-05 1.5047471e-05 -515.69535 0 90900 -515.69535 -515.69535 7.9466221e-09 1.0017601e-08 1.5324185e-09 1.2289847e-08 -515.69535 0 91000 -515.69535 -515.69535 7.3953207e-09 2.944434e-09 7.6751565e-09 1.1566371e-08 -515.69535 0 91073 -515.69535 -515.69535 -6.2468985e-10 -3.101797e-10 -1.0524226e-09 -5.1146728e-10 -515.69535 0 Loop time of 1.20121 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.695319016 -515.695350652 -515.695350652 Force two-norm initial, final = 0.115036 2.05464e-12 Force max component initial, final = 0.0957458 8.31234e-13 Final line search alpha, max atom move = 1 8.31234e-13 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0596 | 1.0596 | 1.0596 | 0.0 | 88.21 Neigh | 0.011316 | 0.011316 | 0.011316 | 0.0 | 0.94 Comm | 0.031622 | 0.031622 | 0.031622 | 0.0 | 2.63 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.08 Other | | 0.09746 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25176 ave 25176 max 25176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25176 Ave neighs/atom = 217.034 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91073 -515.70223 -515.70223 -0.12247937 78.29807 -28.40139 -50.264119 -515.70223 0 91100 -515.70224 -515.70224 0.82069383 -3.7179898 3.6670537 2.5130176 -515.70224 0 91200 -515.70224 -515.70224 3.756396 5.0631373 2.3933919 3.8126588 -515.70224 0 91300 -515.70224 -515.70224 -2.0286109 -1.8201126 -2.2105784 -2.0551417 -515.70224 0 91400 -515.70224 -515.70224 0.15718236 -1.1151187 -1.9281442 3.5148099 -515.70224 0 91500 -515.70224 -515.70224 0.059742033 -0.07932389 0.23027517 0.028274816 -515.70224 0 91600 -515.70224 -515.70224 0.0044497629 0.016990644 0.012169951 -0.015811306 -515.70224 0 91700 -515.70224 -515.70224 -0.0015781947 -0.00080812637 -0.0013616586 -0.0025647991 -515.70224 0 91800 -515.70224 -515.70224 0.0010597867 0.0010677066 0.0017351905 0.00037646288 -515.70224 0 91900 -515.70224 -515.70224 1.6623593e-07 3.3980762e-07 -1.3980024e-08 1.7288021e-07 -515.70224 0 92000 -515.70224 -515.70224 3.1425311e-08 2.6324301e-08 2.6330372e-08 4.162126e-08 -515.70224 0 92084 -515.70224 -515.70224 -1.9805676e-09 4.3143617e-10 3.1712861e-10 -6.6902675e-09 -515.70224 0 Loop time of 1.20049 on 1 procs for 1011 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.702225402 -515.702243876 -515.702243876 Force two-norm initial, final = 0.0790025 6.21961e-12 Force max component initial, final = 0.0618419 5.28427e-12 Final line search alpha, max atom move = 1 5.28427e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0679 | 1.0679 | 1.0679 | 0.0 | 88.95 Neigh | 0.0021923 | 0.0021923 | 0.0021923 | 0.0 | 0.18 Comm | 0.031166 | 0.031166 | 0.031166 | 0.0 | 2.60 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.08 Other | | 0.09806 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4823 ave 4823 max 4823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25175 ave 25175 max 25175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25175 Ave neighs/atom = 217.026 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92084 -515.70938 -515.70938 -11.229644 81.276353 -30.303764 -84.661523 -515.70938 0 92100 -515.7094 -515.7094 4.0675259 1.4414012 1.4042415 9.356935 -515.7094 0 92200 -515.70941 -515.70941 0.69567429 0.79120722 0.096061763 1.1997539 -515.70941 0 92300 -515.70941 -515.70941 -0.38131349 0.165529 -0.86621255 -0.44325692 -515.70941 0 92400 -515.70941 -515.70941 -0.14901793 0.022692313 0.13541595 -0.60516207 -515.70941 0 92500 -515.70941 -515.70941 -0.041584591 -0.037533216 -0.021753996 -0.065466561 -515.70941 0 92600 -515.70941 -515.70941 -0.0011951705 -0.0020814033 0.00050390739 -0.0020080155 -515.70941 0 92649 -515.70941 -515.70941 7.9346726e-05 0.0004944305 -8.9174916e-05 -0.0001672154 -515.70941 0 Loop time of 0.667753 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.709383001 -515.70940899 -515.70940899 Force two-norm initial, final = 0.097928 7.00282e-07 Force max component initial, final = 0.066867 3.90491e-07 Final line search alpha, max atom move = 1 3.90491e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59047 | 0.59047 | 0.59047 | 0.0 | 88.43 Neigh | 0.0053885 | 0.0053885 | 0.0053885 | 0.0 | 0.81 Comm | 0.017569 | 0.017569 | 0.017569 | 0.0 | 2.63 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.09 Other | | 0.05361 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25167 ave 25167 max 25167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25167 Ave neighs/atom = 216.957 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92649 -515.71678 -515.71678 -2.9449627 87.362625 -33.671238 -62.526275 -515.71678 0 92700 -515.7168 -515.7168 1.5096222 1.6716422 6.5546706 -3.6974461 -515.7168 0 92800 -515.7168 -515.7168 -3.1951964 -2.5873613 -5.2297077 -1.7685203 -515.7168 0 92900 -515.7168 -515.7168 -0.46172718 -0.41617797 -0.60039888 -0.3686047 -515.7168 0 93000 -515.7168 -515.7168 0.074238409 0.090523818 0.072535539 0.059655871 -515.7168 0 93073 -515.7168 -515.7168 0.032018678 0.055882415 0.093716841 -0.053543223 -515.7168 0 Loop time of 0.502162 on 1 procs for 424 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.716779383 -515.716800331 -515.716800331 Force two-norm initial, final = 0.0911093 0.000103621 Force max component initial, final = 0.0689994 7.40183e-05 Final line search alpha, max atom move = 1 7.40183e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43798 | 0.43798 | 0.43798 | 0.0 | 87.22 Neigh | 0.010869 | 0.010869 | 0.010869 | 0.0 | 2.16 Comm | 0.013432 | 0.013432 | 0.013432 | 0.0 | 2.67 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.08 Other | | 0.03939 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93073 -515.72436 -515.72436 -19.978404 82.718016 -47.20774 -95.445489 -515.72436 0 93100 -515.72439 -515.72439 2.3554929 0.65697377 2.5671555 3.8423493 -515.72439 0 93200 -515.72439 -515.72439 2.6825214 4.0218734 2.5220469 1.5036438 -515.72439 0 93300 -515.72439 -515.72439 -0.016400528 -0.22840271 -0.34953 0.52873113 -515.72439 0 93400 -515.72439 -515.72439 0.57609942 0.64445985 0.81708397 0.26675443 -515.72439 0 93500 -515.72439 -515.72439 0.013152208 -0.024271372 0.033400943 0.030327054 -515.72439 0 93563 -515.72439 -515.72439 -0.013398632 -0.056831464 0.002912848 0.01372272 -515.72439 0 Loop time of 0.579772 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.724363395 -515.724393117 -515.724393117 Force two-norm initial, final = 0.108709 4.65824e-05 Force max component initial, final = 0.0753827 4.48829e-05 Final line search alpha, max atom move = 1 4.48829e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51325 | 0.51325 | 0.51325 | 0.0 | 88.53 Neigh | 0.0047858 | 0.0047858 | 0.0047858 | 0.0 | 0.83 Comm | 0.015128 | 0.015128 | 0.015128 | 0.0 | 2.61 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.08 Other | | 0.04602 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93563 -515.73213 -515.73213 4.9365406 110.05204 -24.769198 -70.473222 -515.73213 0 93600 -515.73215 -515.73215 -1.2029609 -6.4436836 0.74740163 2.0873993 -515.73215 0 93700 -515.73215 -515.73215 1.684896 4.0213841 1.7163194 -0.68301565 -515.73215 0 93800 -515.73215 -515.73215 1.1532289 2.0234301 0.70951926 0.7267373 -515.73215 0 93900 -515.73215 -515.73215 -0.26878515 -0.8853275 -0.015514963 0.094487011 -515.73215 0 94000 -515.73215 -515.73215 -0.039315615 -0.014935562 0.042448458 -0.14545974 -515.73215 0 94100 -515.73215 -515.73215 0.020556499 0.035930269 0.080194098 -0.05445487 -515.73215 0 94200 -515.73215 -515.73215 -0.023108872 -0.040967123 -0.057622798 0.029263307 -515.73215 0 94245 -515.73215 -515.73215 0.0014440104 -0.0001981649 0.0013916833 0.0031385129 -515.73215 0 Loop time of 0.788642 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.732128113 -515.732153508 -515.732153508 Force two-norm initial, final = 0.107053 3.26747e-06 Force max component initial, final = 0.0869173 2.47883e-06 Final line search alpha, max atom move = 1 2.47883e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70024 | 0.70024 | 0.70024 | 0.0 | 88.79 Neigh | 0.0038559 | 0.0038559 | 0.0038559 | 0.0 | 0.49 Comm | 0.020356 | 0.020356 | 0.020356 | 0.0 | 2.58 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.08 Other | | 0.06338 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94245 -515.74006 -515.74006 -11.455066 103.06089 -43.752899 -93.673187 -515.74006 0 94300 -515.74009 -515.74009 -2.5397525 -2.4483715 -3.8106531 -1.3602328 -515.74009 0 94400 -515.74009 -515.74009 -0.27386995 -0.86988675 0.45128415 -0.40300726 -515.74009 0 94500 -515.74009 -515.74009 0.067176953 0.40953 -0.088829609 -0.11916953 -515.74009 0 94600 -515.74009 -515.74009 0.055505685 -0.035156079 0.12706359 0.074609546 -515.74009 0 94700 -515.74009 -515.74009 -0.0010701828 -0.000892819 -0.0013676907 -0.00095003866 -515.74009 0 94800 -515.74009 -515.74009 -1.1710601e-05 -2.6521493e-05 4.7807819e-06 -1.3391093e-05 -515.74009 0 94900 -515.74009 -515.74009 -5.7633474e-08 3.5800949e-08 -1.2718828e-07 -8.1513091e-08 -515.74009 0 94966 -515.74009 -515.74009 3.1640238e-08 8.2528368e-08 2.305692e-08 -1.0664575e-08 -515.74009 0 Loop time of 0.841394 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.740058895 -515.740089038 -515.740089038 Force two-norm initial, final = 0.117337 6.84257e-11 Force max component initial, final = 0.0813954 6.51754e-11 Final line search alpha, max atom move = 1 6.51754e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74258 | 0.74258 | 0.74258 | 0.0 | 88.26 Neigh | 0.0090828 | 0.0090828 | 0.0090828 | 0.0 | 1.08 Comm | 0.021917 | 0.021917 | 0.021917 | 0.0 | 2.60 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.08 Other | | 0.06696 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4822 ave 4822 max 4822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94966 -515.74812 -515.74812 -12.961193 99.209418 -44.436074 -93.656922 -515.74812 0 95000 -515.74815 -515.74815 1.0731584 -0.88489371 -1.4763429 5.5807117 -515.74815 0 95100 -515.74815 -515.74815 -0.24264087 1.0873325 0.9501949 -2.76545 -515.74815 0 95200 -515.74815 -515.74815 -1.4753334 -3.1530689 -1.7433473 0.47041579 -515.74815 0 95300 -515.74815 -515.74815 -0.20854841 -0.20732296 -0.19388778 -0.22443449 -515.74815 0 95400 -515.74815 -515.74815 0.0012582004 -0.00017487712 6.520349e-05 0.0038842747 -515.74815 0 95500 -515.74815 -515.74815 -2.3202732e-05 -2.1888319e-05 -2.3391736e-05 -2.4328141e-05 -515.74815 0 95600 -515.74815 -515.74815 6.5191167e-08 4.7094904e-08 1.5317141e-07 -4.6928081e-09 -515.74815 0 95700 -515.74815 -515.74815 -2.7030267e-08 -5.5671668e-08 -3.0114321e-08 4.695187e-09 -515.74815 0 95800 -515.74815 -515.74815 2.2246209e-10 -5.7925075e-09 7.0428189e-09 -5.8292511e-10 -515.74815 0 95811 -515.74815 -515.74815 -1.6383006e-09 -2.4439346e-09 -1.2372376e-09 -1.2337297e-09 -515.74815 0 Loop time of 0.988605 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.748121331 -515.748151956 -515.748151956 Force two-norm initial, final = 0.115482 2.64788e-12 Force max component initial, final = 0.0783524 1.93003e-12 Final line search alpha, max atom move = 1 1.93003e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87744 | 0.87744 | 0.87744 | 0.0 | 88.76 Neigh | 0.0050871 | 0.0050871 | 0.0050871 | 0.0 | 0.51 Comm | 0.02594 | 0.02594 | 0.02594 | 0.0 | 2.62 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.08 Other | | 0.07913 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95811 -515.75629 -515.75629 -14.812882 91.512078 -44.190245 -91.760479 -515.75629 0 95900 -515.75632 -515.75632 0.93572095 0.97433288 2.3342182 -0.50138822 -515.75632 0 96000 -515.75632 -515.75632 -0.033038657 0.12658421 -0.15681237 -0.068887808 -515.75632 0 96100 -515.75632 -515.75632 -0.00020506572 -3.928013e-05 -0.00065187847 7.5961445e-05 -515.75632 0 96200 -515.75632 -515.75632 0.00069486371 0.00068417345 0.00068614224 0.00071427546 -515.75632 0 96300 -515.75632 -515.75632 -5.1924616e-08 -4.0409708e-08 -5.5734599e-08 -5.962954e-08 -515.75632 0 96400 -515.75632 -515.75632 -4.404396e-09 -7.6084656e-08 -6.4870864e-08 1.2774233e-07 -515.75632 0 96500 -515.75632 -515.75632 -3.5780864e-09 -2.1010075e-08 1.2890452e-08 -2.6146357e-09 -515.75632 0 96517 -515.75632 -515.75632 -1.2577598e-10 -2.3990087e-09 1.9197728e-09 1.0190798e-10 -515.75632 0 Loop time of 0.847091 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.7562923 -515.75632316 -515.75632316 Force two-norm initial, final = 0.110479 3.09947e-12 Force max component initial, final = 0.0724683 1.89452e-12 Final line search alpha, max atom move = 1 1.89452e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75152 | 0.75152 | 0.75152 | 0.0 | 88.72 Neigh | 0.0037467 | 0.0037467 | 0.0037467 | 0.0 | 0.44 Comm | 0.022105 | 0.022105 | 0.022105 | 0.0 | 2.61 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.09 Other | | 0.06879 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25169 ave 25169 max 25169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25169 Ave neighs/atom = 216.974 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96517 -515.76458 -515.76458 -4.4287755 117.86349 -44.620448 -86.529367 -515.76458 0 96600 -515.76461 -515.76461 -1.2156999 -2.4115483 -4.9477819 3.7122306 -515.76461 0 96700 -515.76461 -515.76461 0.39074366 -0.046604712 1.3228223 -0.10398664 -515.76461 0 96800 -515.76461 -515.76461 0.57092987 0.53081601 0.98806471 0.19390889 -515.76461 0 96900 -515.76461 -515.76461 -0.0040946329 -0.0099844772 -0.027281358 0.024981937 -515.76461 0 96981 -515.76461 -515.76461 -0.00868634 -0.027914729 -0.0017958945 0.0036516032 -515.76461 0 Loop time of 0.648499 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.764581092 -515.764610314 -515.764610314 Force two-norm initial, final = 0.122706 2.26058e-05 Force max component initial, final = 0.0930815 2.2044e-05 Final line search alpha, max atom move = 1 2.2044e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5644 | 0.5644 | 0.5644 | 0.0 | 87.03 Neigh | 0.009922 | 0.009922 | 0.009922 | 0.0 | 1.53 Comm | 0.017535 | 0.017535 | 0.017535 | 0.0 | 2.70 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.08 Other | | 0.05603 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96981 -515.77293 -515.77293 -32.113124 81.08614 -56.056066 -121.36945 -515.77293 0 97000 -515.77297 -515.77297 -4.230225 -11.660204 -13.486036 12.455565 -515.77297 0 97100 -515.77298 -515.77298 -0.034439289 -9.5283336 -0.8430375 10.268053 -515.77298 0 97200 -515.77298 -515.77298 0.17462376 0.44270579 0.15936967 -0.078204184 -515.77298 0 97300 -515.77298 -515.77298 -0.1086845 -0.17888543 -0.10433433 -0.042833724 -515.77298 0 97400 -515.77298 -515.77298 -0.0012675155 0.0067589783 -0.00362079 -0.0069407347 -515.77298 0 97500 -515.77298 -515.77298 -0.00018932431 -0.00031434293 -0.00016397028 -8.9659717e-05 -515.77298 0 97600 -515.77298 -515.77298 -4.1301742e-05 -8.1773266e-05 -3.3359644e-05 -8.7723157e-06 -515.77298 0 97635 -515.77298 -515.77298 5.3086333e-06 9.7532933e-06 1.4470931e-06 4.7255134e-06 -515.77298 0 Loop time of 0.911255 on 1 procs for 654 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.772931658 -515.772978859 -515.772978859 Force two-norm initial, final = 0.12576 9.67396e-09 Force max component initial, final = 0.0958492 7.70192e-09 Final line search alpha, max atom move = 1 7.70192e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78123 | 0.78123 | 0.78123 | 0.0 | 85.73 Neigh | 0.026287 | 0.026287 | 0.026287 | 0.0 | 2.88 Comm | 0.025168 | 0.025168 | 0.025168 | 0.0 | 2.76 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.08 Other | | 0.07767 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97635 -515.78139 -515.78139 -3.5552038 116.21953 -40.08345 -86.801695 -515.78139 0 97700 -515.78141 -515.78141 -0.75692786 -1.4970025 -0.48412368 -0.28965741 -515.78141 0 97800 -515.78141 -515.78141 -0.17541777 0.0066942776 -0.2185354 -0.31441219 -515.78141 0 97900 -515.78141 -515.78141 0.00092756087 -0.089838242 -0.041119446 0.13374037 -515.78141 0 97950 -515.78141 -515.78141 0.002144495 0.021242197 0.0028692112 -0.017677923 -515.78141 0 Loop time of 0.457376 on 1 procs for 315 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.781385412 -515.781414277 -515.781414277 Force two-norm initial, final = 0.120921 2.22231e-05 Force max component initial, final = 0.0917792 1.67741e-05 Final line search alpha, max atom move = 1 1.67741e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39926 | 0.39926 | 0.39926 | 0.0 | 87.29 Neigh | 0.0053036 | 0.0053036 | 0.0053036 | 0.0 | 1.16 Comm | 0.01235 | 0.01235 | 0.01235 | 0.0 | 2.70 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.09 Other | | 0.03997 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25161 ave 25161 max 25161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25161 Ave neighs/atom = 216.905 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97950 -515.78986 -515.78986 -37.28955 59.237046 -64.028567 -107.07713 -515.78986 0 98000 -515.78989 -515.78989 -2.9652571 -7.4407987 -3.0722835 1.617311 -515.78989 0 98100 -515.78989 -515.78989 0.052793778 0.17955198 -0.044022449 0.022851806 -515.78989 0 98200 -515.78989 -515.78989 -0.0036277658 -0.028991446 -0.021430522 0.03953867 -515.78989 0 98300 -515.78989 -515.78989 -0.018981512 0.017180707 -0.037576035 -0.036549206 -515.78989 0 98400 -515.78989 -515.78989 0.0046382811 0.0034204103 0.0034504425 0.0070439905 -515.78989 0 98500 -515.78989 -515.78989 -6.58234e-07 1.2173682e-05 -1.6010994e-06 -1.2547284e-05 -515.78989 0 98600 -515.78989 -515.78989 9.9570586e-08 1.7817808e-07 -1.8820736e-07 3.0874104e-07 -515.78989 0 98700 -515.78989 -515.78989 2.214303e-09 1.8597943e-09 2.5622829e-09 2.2208318e-09 -515.78989 0 98730 -515.78989 -515.78989 -6.070685e-09 -9.3551648e-10 -9.246847e-09 -8.0296916e-09 -515.78989 0 Loop time of 1.08038 on 1 procs for 780 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.789857168 -515.789894875 -515.789894875 Force two-norm initial, final = 0.111832 9.8365e-12 Force max component initial, final = 0.0845586 7.3021e-12 Final line search alpha, max atom move = 1 7.3021e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94727 | 0.94727 | 0.94727 | 0.0 | 87.68 Neigh | 0.0091932 | 0.0091932 | 0.0091932 | 0.0 | 0.85 Comm | 0.028955 | 0.028955 | 0.028955 | 0.0 | 2.68 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.08 Other | | 0.09386 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25165 ave 25165 max 25165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25165 Ave neighs/atom = 216.94 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98730 -515.79833 -515.79833 -29.881847 74.941695 -63.189347 -101.39789 -515.79833 0 98800 -515.79836 -515.79836 -2.4405871 -1.1199438 -9.059661 2.8578437 -515.79836 0 98900 -515.79836 -515.79836 0.35643786 0.10450311 0.72097286 0.2438376 -515.79836 0 99000 -515.79836 -515.79836 0.19683995 0.21065841 0.089141155 0.29072028 -515.79836 0 99100 -515.79836 -515.79836 0.12929855 -0.13457822 0.25828806 0.26418581 -515.79836 0 99105 -515.79836 -515.79836 -0.0043644026 0.015480196 -0.01604774 -0.012525663 -515.79836 0 Loop time of 0.539711 on 1 procs for 375 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.79832563 -515.798360846 -515.798360846 Force two-norm initial, final = 0.113914 2.78772e-05 Force max component initial, final = 0.0800713 1.26724e-05 Final line search alpha, max atom move = 1 1.26724e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46557 | 0.46557 | 0.46557 | 0.0 | 86.26 Neigh | 0.011756 | 0.011756 | 0.011756 | 0.0 | 2.18 Comm | 0.01478 | 0.01478 | 0.01478 | 0.0 | 2.74 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.08 Other | | 0.04708 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99105 -515.80673 -515.80673 -22.719701 84.92707 -58.149753 -94.936419 -515.80673 0 99200 -515.80676 -515.80676 1.3358821 2.1409629 0.15127847 1.7154049 -515.80676 0 99300 -515.80676 -515.80676 0.03938979 0.46323829 -0.53290407 0.18783515 -515.80676 0 99400 -515.80676 -515.80676 -0.016767003 0.090808805 -0.11056749 -0.030542324 -515.80676 0 99500 -515.80676 -515.80676 0.00057643104 -9.1903437e-05 0.018019875 -0.016198679 -515.80676 0 99600 -515.80676 -515.80676 1.5290558e-05 -4.6593065e-05 4.0860513e-05 5.1604226e-05 -515.80676 0 99679 -515.80676 -515.80676 -6.988511e-05 -6.1817757e-05 -8.0456002e-05 -6.7381571e-05 -515.80676 0 Loop time of 0.80709 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.806727615 -515.806759949 -515.806759949 Force two-norm initial, final = 0.112955 1.06044e-07 Force max component initial, final = 0.0749668 6.35321e-08 Final line search alpha, max atom move = 1 6.35321e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70588 | 0.70588 | 0.70588 | 0.0 | 87.46 Neigh | 0.007447 | 0.007447 | 0.007447 | 0.0 | 0.92 Comm | 0.02181 | 0.02181 | 0.02181 | 0.0 | 2.70 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.09 Other | | 0.07115 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4820 ave 4820 max 4820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99679 -515.81505 -515.81505 -39.1576 57.053835 -78.462535 -96.0641 -515.81505 0 99700 -515.81508 -515.81508 -0.35692401 1.1590952 0.48237971 -2.712247 -515.81508 0 99800 -515.81508 -515.81508 -0.0065021606 0.033605829 -0.002928496 -0.050183815 -515.81508 0 99900 -515.81508 -515.81508 0.00078304731 -0.0012764146 0.0015084745 0.002117082 -515.81508 0 100000 -515.81508 -515.81508 -0.0041117918 -0.0061188482 -0.0037943454 -0.0024221818 -515.81508 0 100100 -515.81508 -515.81508 -3.5318651e-08 -2.136508e-09 -3.8206702e-08 -6.5612742e-08 -515.81508 0 100196 -515.81508 -515.81508 -2.7643415e-09 -6.1245027e-09 -1.4658372e-09 -7.0268444e-10 -515.81508 0 Loop time of 0.742533 on 1 procs for 517 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.81505106 -515.815084881 -515.815084881 Force two-norm initial, final = 0.11047 1.43717e-11 Force max component initial, final = 0.0758556 4.83582e-12 Final line search alpha, max atom move = 1 4.83582e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65002 | 0.65002 | 0.65002 | 0.0 | 87.54 Neigh | 0.0065396 | 0.0065396 | 0.0065396 | 0.0 | 0.88 Comm | 0.019921 | 0.019921 | 0.019921 | 0.0 | 2.68 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.08 Other | | 0.06531 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25181 ave 25181 max 25181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25181 Ave neighs/atom = 217.078 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100196 -515.8232 -515.8232 -33.965541 65.524915 -76.682516 -90.739022 -515.8232 0 100200 -515.82321 -515.82321 -112.59282 -81.811204 -92.809992 -163.15725 -515.82321 0 100300 -515.82323 -515.82323 -0.12482011 -3.5855261 2.0233676 1.1876982 -515.82323 0 100400 -515.82323 -515.82323 -1.2190768 -0.44399657 -2.0742834 -1.1389503 -515.82323 0 100500 -515.82323 -515.82323 0.17490972 -0.11536421 0.19587554 0.44421783 -515.82323 0 100600 -515.82323 -515.82323 -0.0040233079 -0.013907684 0.010570877 -0.0087331176 -515.82323 0 100700 -515.82323 -515.82323 -0.0095566662 -0.003476119 -0.005627937 -0.019565943 -515.82323 0 100705 -515.82323 -515.82323 0.028697903 0.031752236 0.023578477 0.030762996 -515.82323 0 Loop time of 0.721055 on 1 procs for 509 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.823196701 -515.823228066 -515.823228066 Force two-norm initial, final = 0.109627 4.0656e-05 Force max component initial, final = 0.0716486 2.50704e-05 Final line search alpha, max atom move = 1 2.50704e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62818 | 0.62818 | 0.62818 | 0.0 | 87.12 Neigh | 0.0097034 | 0.0097034 | 0.0097034 | 0.0 | 1.35 Comm | 0.019557 | 0.019557 | 0.019557 | 0.0 | 2.71 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.09 Other | | 0.06283 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100705 -515.83113 -515.83113 -29.634233 72.355298 -75.801666 -85.456333 -515.83113 0 100800 -515.83116 -515.83116 0.50518628 -2.0597299 3.3489519 0.22633677 -515.83116 0 100900 -515.83116 -515.83116 0.62726137 1.3119821 -0.14705909 0.7168611 -515.83116 0 101000 -515.83116 -515.83116 -0.056765531 -0.17907918 -0.0081976832 0.016980273 -515.83116 0 101100 -515.83116 -515.83116 0.055155966 0.054922807 0.053981223 0.056563866 -515.83116 0 101200 -515.83116 -515.83116 6.9688636e-06 8.76549e-06 8.4285281e-06 3.7125725e-06 -515.83116 0 101300 -515.83116 -515.83116 1.2822665e-08 7.2042321e-08 -8.0519329e-08 4.6945004e-08 -515.83116 0 101313 -515.83116 -515.83116 -3.7245021e-08 -2.97889e-08 -3.6714616e-08 -4.5231547e-08 -515.83116 0 Loop time of 0.869786 on 1 procs for 608 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.831133742 -515.831162687 -515.831162687 Force two-norm initial, final = 0.109091 5.50178e-11 Force max component initial, final = 0.0674755 3.57149e-11 Final line search alpha, max atom move = 1 3.57149e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75756 | 0.75756 | 0.75756 | 0.0 | 87.10 Neigh | 0.011725 | 0.011725 | 0.011725 | 0.0 | 1.35 Comm | 0.023522 | 0.023522 | 0.023522 | 0.0 | 2.70 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.08 Other | | 0.0761 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25173 ave 25173 max 25173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25173 Ave neighs/atom = 217.009 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101313 -515.83881 -515.83881 -32.108587 67.527193 -81.809156 -82.043798 -515.83881 0 101400 -515.83884 -515.83884 1.4960604 -0.3673497 3.7669605 1.0885703 -515.83884 0 101500 -515.83884 -515.83884 1.196462 -0.31627251 3.5829595 0.32269913 -515.83884 0 101600 -515.83884 -515.83884 -0.46114992 -0.92402354 0.028386995 -0.48781322 -515.83884 0 101700 -515.83884 -515.83884 0.042556122 0.039455041 0.045722566 0.042490761 -515.83884 0 101800 -515.83884 -515.83884 0.00012156428 0.000148486 0.0001606568 5.5550057e-05 -515.83884 0 101872 -515.83884 -515.83884 -7.2822619e-09 1.3308195e-08 2.5654456e-09 -3.7720426e-08 -515.83884 0 Loop time of 0.770229 on 1 procs for 559 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.838809965 -515.838837645 -515.838837645 Force two-norm initial, final = 0.108151 2.45933e-10 Force max component initial, final = 0.0647795 4.82592e-11 Final line search alpha, max atom move = 1 4.82592e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67799 | 0.67799 | 0.67799 | 0.0 | 88.02 Neigh | 0.004292 | 0.004292 | 0.004292 | 0.0 | 0.56 Comm | 0.020328 | 0.020328 | 0.020328 | 0.0 | 2.64 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.09 Other | | 0.0668 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101872 -515.84617 -515.84617 -27.921048 73.507046 -81.06809 -76.2021 -515.84617 0 101900 -515.8462 -515.8462 0.3876837 1.8087608 -3.0945023 2.4487927 -515.8462 0 102000 -515.8462 -515.8462 -0.22766673 0.35974429 -1.2493614 0.20661697 -515.8462 0 102100 -515.8462 -515.8462 0.07319927 0.015231471 -0.0042136299 0.20857997 -515.8462 0 102200 -515.8462 -515.8462 0.049529241 0.05931284 0.035438072 0.05383681 -515.8462 0 102300 -515.8462 -515.8462 -4.5394579e-06 -2.2235028e-05 9.9731091e-06 -1.3564547e-06 -515.8462 0 102400 -515.8462 -515.8462 4.4677252e-09 -7.2643163e-07 8.298288e-07 -8.9993997e-08 -515.8462 0 102477 -515.8462 -515.8462 -1.3227553e-07 -1.9739976e-08 -2.0400846e-07 -1.7307817e-07 -515.8462 0 Loop time of 0.81978 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.846173742 -515.846198797 -515.846198797 Force two-norm initial, final = 0.10735 2.13773e-10 Force max component initial, final = 0.0640075 1.61076e-10 Final line search alpha, max atom move = 1 1.61076e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71785 | 0.71785 | 0.71785 | 0.0 | 87.57 Neigh | 0.008209 | 0.008209 | 0.008209 | 0.0 | 1.00 Comm | 0.022215 | 0.022215 | 0.022215 | 0.0 | 2.71 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.09 Other | | 0.07065 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102477 -515.85319 -515.85319 -21.409978 83.070088 -78.015383 -69.284639 -515.85319 0 102500 -515.85321 -515.85321 23.55376 16.764109 31.821678 22.075493 -515.85321 0 102600 -515.85321 -515.85321 -0.98638368 -0.16743297 -1.3948149 -1.3969031 -515.85321 0 102700 -515.85321 -515.85321 0.27430427 0.51840979 0.24076546 0.063737552 -515.85321 0 102800 -515.85321 -515.85321 -0.277539 -0.15636658 -0.32931163 -0.34693879 -515.85321 0 102900 -515.85321 -515.85321 -2.4214744e-05 -0.00037770962 0.0009165161 -0.00061145072 -515.85321 0 103000 -515.85321 -515.85321 2.3730421e-07 5.206531e-07 4.1621215e-07 -2.2495262e-07 -515.85321 0 103069 -515.85321 -515.85321 5.635965e-08 2.6939988e-08 1.7152469e-07 -2.9385727e-08 -515.85321 0 Loop time of 0.821173 on 1 procs for 592 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85319272 -515.853214745 -515.853214745 Force two-norm initial, final = 0.107101 1.39826e-10 Force max component initial, final = 0.0655868 1.35426e-10 Final line search alpha, max atom move = 1 1.35426e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72396 | 0.72396 | 0.72396 | 0.0 | 88.16 Neigh | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.17 Comm | 0.021985 | 0.021985 | 0.021985 | 0.0 | 2.68 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.09 Other | | 0.073 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103069 -515.85983 -515.85983 -17.311055 88.202302 -77.422887 -62.712581 -515.85983 0 103100 -515.85985 -515.85985 -1.0920332 -2.3904857 -2.2468572 1.3612432 -515.85985 0 103200 -515.85985 -515.85985 1.0408516 0.84169849 1.4097148 0.87114152 -515.85985 0 103300 -515.85985 -515.85985 0.44923787 0.58552326 0.054807786 0.70738256 -515.85985 0 103400 -515.85985 -515.85985 0.064519678 -0.070074087 -0.41090216 0.67453528 -515.85985 0 103434 -515.85985 -515.85985 -0.084069158 -0.20942585 0.019205548 -0.061987168 -515.85985 0 Loop time of 0.517151 on 1 procs for 365 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.859830276 -515.859849697 -515.859849697 Force two-norm initial, final = 0.106639 0.000181966 Force max component initial, final = 0.0696376 0.000165336 Final line search alpha, max atom move = 1 0.000165336 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44987 | 0.44987 | 0.44987 | 0.0 | 86.99 Neigh | 0.0074785 | 0.0074785 | 0.0074785 | 0.0 | 1.45 Comm | 0.014274 | 0.014274 | 0.014274 | 0.0 | 2.76 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.09 Other | | 0.045 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103434 -515.86605 -515.86605 -13.975905 91.606865 -77.500001 -56.03458 -515.86605 0 103500 -515.86606 -515.86606 -0.12616851 0.13439795 -0.29010064 -0.22280284 -515.86606 0 103600 -515.86606 -515.86606 0.17036753 0.2568565 0.0025663815 0.25167971 -515.86606 0 103700 -515.86606 -515.86606 0.046626824 0.093171591 -0.027704063 0.074412943 -515.86606 0 103800 -515.86606 -515.86606 0.00017023838 -0.0098854857 0.011999462 -0.0016032609 -515.86606 0 103900 -515.86606 -515.86606 -1.4296085e-06 -6.8093038e-06 -1.3235295e-05 1.5755773e-05 -515.86606 0 104000 -515.86606 -515.86606 9.2893914e-08 -2.1235483e-07 -3.9333881e-07 8.8437538e-07 -515.86606 0 104025 -515.86606 -515.86606 -1.2164134e-08 9.0508903e-09 -3.4237153e-09 -4.2119578e-08 -515.86606 0 Loop time of 0.833513 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.866045105 -515.866062041 -515.866062041 Force two-norm initial, final = 0.105926 7.3894e-11 Force max component initial, final = 0.0723245 3.32543e-11 Final line search alpha, max atom move = 1 3.32543e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7287 | 0.7287 | 0.7287 | 0.0 | 87.42 Neigh | 0.0078428 | 0.0078428 | 0.0078428 | 0.0 | 0.94 Comm | 0.022578 | 0.022578 | 0.022578 | 0.0 | 2.71 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.09 Other | | 0.07354 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 217.241 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104025 -515.87179 -515.87179 -20.937204 81.154448 -82.397968 -61.568091 -515.87179 0 104100 -515.8718 -515.8718 -1.3556457 0.52851283 -5.0522434 0.45679331 -515.8718 0 104200 -515.8718 -515.8718 1.7579817 2.4013848 1.4569058 1.4156546 -515.8718 0 104300 -515.8718 -515.8718 0.22391301 0.22995751 0.19641286 0.24536867 -515.8718 0 104361 -515.8718 -515.8718 0.12599948 0.27352177 0.14118399 -0.036707318 -515.8718 0 Loop time of 0.480115 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.871786245 -515.871802627 -515.871802627 Force two-norm initial, final = 0.104699 0.000254616 Force max component initial, final = 0.0650532 0.000215933 Final line search alpha, max atom move = 1 0.000215933 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42199 | 0.42199 | 0.42199 | 0.0 | 87.89 Neigh | 0.0023453 | 0.0023453 | 0.0023453 | 0.0 | 0.49 Comm | 0.012861 | 0.012861 | 0.012861 | 0.0 | 2.68 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.09 Other | | 0.04241 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104361 -515.87702 -515.87702 6.2898278 115.84202 -71.543971 -25.428566 -515.87702 0 104400 -515.87704 -515.87704 0.066892233 1.0876566 0.44971763 -1.3366975 -515.87704 0 104500 -515.87704 -515.87704 2.9333455 1.2738035 4.4798154 3.0464175 -515.87704 0 104600 -515.87704 -515.87704 0.86390922 0.69196789 0.93418455 0.96557521 -515.87704 0 104700 -515.87704 -515.87704 0.06933792 0.031220431 0.086572828 0.090220502 -515.87704 0 104800 -515.87704 -515.87704 7.623996e-05 0.00016874328 -0.00010554973 0.00016552632 -515.87704 0 104900 -515.87704 -515.87704 2.2953899e-06 2.3293457e-06 2.117299e-06 2.4395249e-06 -515.87704 0 104938 -515.87704 -515.87704 1.1780707e-08 1.5434737e-08 1.0875041e-08 9.0323441e-09 -515.87704 0 Loop time of 0.802149 on 1 procs for 577 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.877023552 -515.877036128 -515.877036128 Force two-norm initial, final = 0.110243 2.66759e-11 Force max component initial, final = 0.0914559 1.21849e-11 Final line search alpha, max atom move = 1 1.21849e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70597 | 0.70597 | 0.70597 | 0.0 | 88.01 Neigh | 0.0027447 | 0.0027447 | 0.0027447 | 0.0 | 0.34 Comm | 0.021498 | 0.021498 | 0.021498 | 0.0 | 2.68 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.09 Other | | 0.07107 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25192 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25192 Ave neighs/atom = 217.172 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104938 -515.88171 -515.88171 -13.570402 87.17702 -82.139591 -45.748635 -515.88171 0 105000 -515.88172 -515.88172 -0.7983801 4.2783075 -2.6398113 -4.0336365 -515.88172 0 105100 -515.88172 -515.88172 -0.25296833 -0.32438036 -0.40203835 -0.032486263 -515.88172 0 105200 -515.88172 -515.88172 0.058097353 0.088783127 0.083701965 0.0018069659 -515.88172 0 105300 -515.88172 -515.88172 -0.006672918 -0.0065297591 -0.0073746492 -0.0061143458 -515.88172 0 105326 -515.88172 -515.88172 -0.0010686909 -0.00092170944 -0.0013038917 -0.00098047162 -515.88172 0 Loop time of 0.543515 on 1 procs for 388 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881707561 -515.881718774 -515.881718774 Force two-norm initial, final = 0.102054 1.90121e-06 Force max component initial, final = 0.0688253 1.02943e-06 Final line search alpha, max atom move = 1 1.02943e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47533 | 0.47533 | 0.47533 | 0.0 | 87.46 Neigh | 0.0046062 | 0.0046062 | 0.0046062 | 0.0 | 0.85 Comm | 0.014966 | 0.014966 | 0.014966 | 0.0 | 2.75 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.08 Other | | 0.04806 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105326 -515.88577 -515.88577 -8.1042714 92.071713 -81.142033 -35.242495 -515.88577 0 105400 -515.88577 -515.88577 -0.51552426 0.24775521 -2.8908003 1.0964724 -515.88577 0 105500 -515.88577 -515.88577 0.35109539 0.20690858 1.2610739 -0.41469627 -515.88577 0 105600 -515.88577 -515.88577 -0.28761191 -0.19897962 -0.57339763 -0.090458468 -515.88577 0 105700 -515.88577 -515.88577 -0.34503293 -0.57983051 -0.42841676 -0.02685153 -515.88577 0 105800 -515.88577 -515.88577 -9.3012313e-05 -0.00073630314 -0.00022413282 0.00068139903 -515.88577 0 105900 -515.88577 -515.88577 -6.5841037e-07 -2.598143e-08 -4.5759377e-06 2.626688e-06 -515.88577 0 106000 -515.88577 -515.88577 -7.187156e-07 -3.5672591e-06 -7.4861137e-07 2.1597237e-06 -515.88577 0 106100 -515.88577 -515.88577 4.4654157e-09 3.2233748e-09 3.3122868e-09 6.8605855e-09 -515.88577 0 106150 -515.88577 -515.88577 -6.2208698e-09 -1.2092773e-08 -6.9971494e-09 4.2731309e-10 -515.88577 0 Loop time of 1.13108 on 1 procs for 824 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885766097 -515.88577493 -515.88577493 Force two-norm initial, final = 0.101418 1.1496e-11 Force max component initial, final = 0.0726889 9.54651e-12 Final line search alpha, max atom move = 1 9.54651e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99647 | 0.99647 | 0.99647 | 0.0 | 88.10 Neigh | 0.002542 | 0.002542 | 0.002542 | 0.0 | 0.22 Comm | 0.03036 | 0.03036 | 0.03036 | 0.0 | 2.68 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.08 Other | | 0.1005 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106150 -515.88915 -515.88915 -2.9099123 96.234132 -80.176426 -24.787442 -515.88915 0 106200 -515.88916 -515.88916 -1.5766568 -2.4356029 -4.9776 2.6832326 -515.88916 0 106300 -515.88916 -515.88916 -0.12556078 -0.52659527 -0.093592126 0.24350506 -515.88916 0 106400 -515.88916 -515.88916 0.14977228 0.019058076 0.11708666 0.3131721 -515.88916 0 106500 -515.88916 -515.88916 0.0050330723 0.0058539846 0.0052814009 0.0039638312 -515.88916 0 106600 -515.88916 -515.88916 2.7652957e-06 4.1540231e-05 1.3583459e-05 -4.6827803e-05 -515.88916 0 106700 -515.88916 -515.88916 2.2165441e-09 2.0489892e-09 -5.3440415e-09 9.9446846e-09 -515.88916 0 106745 -515.88916 -515.88916 -5.6451633e-11 -3.2686846e-10 3.9144408e-09 -3.7569273e-09 -515.88916 0 Loop time of 0.798024 on 1 procs for 595 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.889149311 -515.889156262 -515.889156262 Force two-norm initial, final = 0.101235 6.40813e-12 Force max component initial, final = 0.0759745 3.09047e-12 Final line search alpha, max atom move = 1 3.09047e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70521 | 0.70521 | 0.70521 | 0.0 | 88.37 Neigh | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.18 Comm | 0.021182 | 0.021182 | 0.021182 | 0.0 | 2.65 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.08 Other | | 0.06934 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106745 -515.89179 -515.89179 -3.4893055 92.149884 -81.693408 -20.924392 -515.89179 0 106800 -515.8918 -515.8918 -0.36393537 -0.47552631 -0.42149611 -0.19478368 -515.8918 0 106900 -515.8918 -515.8918 0.00017526792 0.023375307 -0.012287451 -0.010562053 -515.8918 0 107000 -515.8918 -515.8918 -0.0013373889 -0.00090310625 -0.00073409552 -0.0023749649 -515.8918 0 107100 -515.8918 -515.8918 8.3975771e-05 8.287029e-05 8.8467135e-05 8.0589889e-05 -515.8918 0 107200 -515.8918 -515.8918 -9.9531451e-08 -1.4787318e-07 -5.9647788e-08 -9.107338e-08 -515.8918 0 107219 -515.8918 -515.8918 6.9273231e-09 5.9732306e-09 6.1546504e-09 8.6540883e-09 -515.8918 0 Loop time of 0.665761 on 1 procs for 474 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.891794114 -515.891799695 -515.891799695 Force two-norm initial, final = 0.0989144 1.35509e-11 Force max component initial, final = 0.0727499 6.83222e-12 Final line search alpha, max atom move = 1 6.83222e-12 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58742 | 0.58742 | 0.58742 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017916 | 0.017916 | 0.017916 | 0.0 | 2.69 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.09 Other | | 0.05971 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107219 -515.89367 -515.89367 -3.0223125 89.154035 -82.668821 -15.552151 -515.89367 0 107300 -515.89367 -515.89367 0.95036329 1.3736428 1.0888188 0.38862829 -515.89367 0 107400 -515.89367 -515.89367 0.024563225 -0.32516888 0.17971215 0.21914641 -515.89367 0 107500 -515.89367 -515.89367 0.043632054 0.02366272 0.21479269 -0.10755925 -515.89367 0 107541 -515.89367 -515.89367 -0.071469131 -0.22847468 -0.0061909172 0.020258208 -515.89367 0 Loop time of 0.441142 on 1 procs for 322 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.893667276 -515.89367174 -515.89367174 Force two-norm initial, final = 0.0969587 0.000190531 Force max component initial, final = 0.0703845 0.000180366 Final line search alpha, max atom move = 1 0.000180366 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38932 | 0.38932 | 0.38932 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011949 | 0.011949 | 0.011949 | 0.0 | 2.71 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.09 Other | | 0.03941 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25179 ave 25179 max 25179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25179 Ave neighs/atom = 217.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107541 -515.89475 -515.89475 -7.5909033 79.165409 -85.879987 -16.058132 -515.89475 0 107600 -515.89475 -515.89475 0.52960104 0.45092977 0.4260212 0.71185216 -515.89475 0 107700 -515.89475 -515.89475 -0.33058853 -0.32027494 -0.23858492 -0.43290573 -515.89475 0 107800 -515.89475 -515.89475 -0.049139732 -0.045661591 -0.037146463 -0.064611141 -515.89475 0 107900 -515.89475 -515.89475 0.0078983515 0.012312881 0.00053054527 0.010851628 -515.89475 0 108000 -515.89475 -515.89475 -0.0010154503 -0.0022587719 -0.0016150251 0.00082744619 -515.89475 0 108100 -515.89475 -515.89475 5.2995712e-06 1.3912211e-05 3.8497888e-06 -1.8632859e-06 -515.89475 0 108200 -515.89475 -515.89475 -5.1654672e-07 -5.0636431e-07 -5.6431219e-07 -4.7896367e-07 -515.89475 0 108300 -515.89475 -515.89475 5.36116e-08 8.101922e-08 1.4907806e-07 -6.9262478e-08 -515.89475 0 108400 -515.89475 -515.89475 -4.7122727e-09 -7.5033861e-10 -6.014724e-09 -7.3717556e-09 -515.89475 0 108467 -515.89475 -515.89475 9.6987404e-10 -3.5850732e-09 3.4257398e-10 6.1521214e-09 -515.89475 0 Loop time of 1.23407 on 1 procs for 926 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.894747267 -515.894751708 -515.894751708 Force two-norm initial, final = 0.093231 5.89253e-12 Force max component initial, final = 0.0677996 4.85692e-12 Final line search alpha, max atom move = 1 4.85692e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0908 | 1.0908 | 1.0908 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033008 | 0.033008 | 0.033008 | 0.0 | 2.67 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.09 Other | | 0.1089 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108467 -515.89501 -515.89501 22.315649 114.97963 -73.35515 25.322471 -515.89501 0 108500 -515.89502 -515.89502 0.08628381 -0.021979497 -0.35243301 0.63326394 -515.89502 0 108600 -515.89502 -515.89502 0.19186218 0.33156069 0.28792607 -0.04390021 -515.89502 0 108700 -515.89502 -515.89502 -0.0088356467 -0.13405777 -0.10076432 0.20831515 -515.89502 0 108800 -515.89502 -515.89502 -0.080760341 -0.10956306 -0.16468804 0.031970076 -515.89502 0 108900 -515.89502 -515.89502 0.076141353 0.071042314 0.064213505 0.093168241 -515.89502 0 109000 -515.89502 -515.89502 -0.0020744259 -0.0026102799 -0.0041165368 0.00050353895 -515.89502 0 109100 -515.89502 -515.89502 -0.0017953363 -0.002604503 0.0038402344 -0.0066217402 -515.89502 0 109200 -515.89502 -515.89502 -1.0429353e-05 -1.7037079e-05 -8.5071809e-06 -5.7437981e-06 -515.89502 0 109300 -515.89502 -515.89502 -7.5644249e-09 1.1105831e-08 -3.1386973e-08 -2.412133e-09 -515.89502 0 109400 -515.89502 -515.89502 3.0230642e-08 5.3373068e-09 5.1769085e-08 3.3585534e-08 -515.89502 0 109463 -515.89502 -515.89502 -3.1578073e-10 -2.1680318e-09 -4.6183035e-10 1.6825199e-09 -515.89502 0 Loop time of 1.34985 on 1 procs for 996 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.895014541 -515.895020001 -515.895020001 Force two-norm initial, final = 0.109646 3.22703e-12 Force max component initial, final = 0.0907724 1.71152e-12 Final line search alpha, max atom move = 1 1.71152e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.192 | 1.192 | 1.192 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036272 | 0.036272 | 0.036272 | 0.0 | 2.69 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.09 Other | | 0.1202 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4821 ave 4821 max 4821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25171 ave 25171 max 25171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25171 Ave neighs/atom = 216.991 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:02:12 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 2 1 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.71005 -514.71005 4539.9792 -1720.3504 -1720.3504 17060.638 -514.71005 0 100 -515.52678 -515.52678 20.419582 -29.680723 65.89011 25.049358 -515.52678 0 200 -515.53892 -515.53892 7.025265 14.194487 -3.7398701 10.621178 -515.53892 0 300 -515.54007 -515.54007 5.3882213 23.073538 -15.512727 8.603853 -515.54007 0 400 -515.54015 -515.54015 -3.7719998 5.9218338 -8.2291142 -9.0087191 -515.54015 0 500 -515.75568 -515.75568 -273.01063 1608.4663 -3469.1362 1041.6381 -515.75568 0 600 -515.95366 -515.95366 -602.93806 -695.02701 -142.23173 -971.55542 -515.95366 0 700 -516.0265 -516.0265 320.55466 -95.262816 517.24559 539.6812 -516.0265 0 800 -516.05196 -516.05196 -112.85824 -242.34158 177.0228 -273.25592 -516.05196 0 900 -516.06346 -516.06346 -51.944406 -37.069087 -29.901496 -88.862635 -516.06346 0 1000 -516.07274 -516.07274 -466.23472 -495.89318 -494.53613 -408.27484 -516.07274 0 1100 -516.07578 -516.07578 -11.470453 -30.696423 -7.2573671 3.5424306 -516.07578 0 1200 -516.07692 -516.07692 103.69203 84.517071 105.8255 120.7335 -516.07692 0 1300 -516.07804 -516.07804 -42.917429 -88.143855 135.09347 -175.7019 -516.07804 0 1400 -516.07925 -516.07925 -14.435416 -13.176259 21.124523 -51.254512 -516.07925 0 1500 -516.07975 -516.07975 -51.507857 -57.705637 7.4920909 -104.31003 -516.07975 0 1600 -516.08006 -516.08006 -12.878249 -20.249343 16.49657 -34.881974 -516.08006 0 1700 -516.08011 -516.08011 -1.0396802 -0.42132065 -2.0567956 -0.64092435 -516.08011 0 1800 -516.08012 -516.08012 4.1892318 10.03896 -4.9955158 7.5242509 -516.08012 0 1900 -516.08013 -516.08013 -0.34693012 0.091176913 -0.47733225 -0.65463502 -516.08013 0 2000 -516.08013 -516.08013 -1.1464644 2.7868271 -1.9837139 -4.2425064 -516.08013 0 2100 -516.08013 -516.08013 0.19516493 1.2688332 0.34691301 -1.0302515 -516.08013 0 2200 -516.08013 -516.08013 0.74410927 0.92573578 0.63818181 0.66841023 -516.08013 0 2300 -516.08013 -516.08013 0.12428676 0.2604609 -0.14154742 0.2539468 -516.08013 0 2400 -516.08013 -516.08013 0.58218586 0.70850689 0.85451524 0.18353546 -516.08013 0 2500 -516.08013 -516.08013 -0.023363865 -0.024059351 -0.022654881 -0.023377364 -516.08013 0 2598 -516.08013 -516.08013 0.0009671684 -0.0027568408 -0.0005398679 0.0061982139 -516.08013 0 Loop time of 3.54948 on 1 procs for 2598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.710047928 -516.080131351 -516.080131351 Force two-norm initial, final = 15.1942 1.0115e-05 Force max component initial, final = 13.4682 4.89342e-06 Final line search alpha, max atom move = 1 4.89342e-06 Iterations, force evaluations = 2598 5193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6008 | 2.6008 | 2.6008 | 0.0 | 73.27 Neigh | 0.56786 | 0.56786 | 0.56786 | 0.0 | 16.00 Comm | 0.12088 | 0.12088 | 0.12088 | 0.0 | 3.41 Output | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2594 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4835 ave 4835 max 4835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 1039 Dangerous builds = 611 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2598 -514.62443 -514.62443 4613.8495 2891.884 -6337.6121 17287.277 -514.62443 0 2600 -514.71507 -514.71507 3183.6535 4541.6153 7348.7454 -2339.4003 -514.71507 0 2700 -515.43675 -515.43675 -95.005586 36.689355 -234.75107 -86.955038 -515.43675 0 2800 -515.82666 -515.82666 -509.93094 -1984.6042 -165.56381 620.37516 -515.82666 0 2900 -516.02703 -516.02703 2101.9309 5293.2176 -114.01357 1126.5888 -516.02703 0 3000 -516.06295 -516.06295 158.76356 74.521358 366.36501 35.404317 -516.06295 0 3100 -516.06676 -516.06676 -78.043385 -78.731368 -62.412102 -92.986684 -516.06676 0 3200 -516.06832 -516.06832 11.91083 -6.1730215 -51.235619 93.141131 -516.06832 0 3300 -516.06876 -516.06876 -61.169393 -56.79089 -58.328484 -68.388806 -516.06876 0 3400 -516.06904 -516.06904 -3.8371574 -6.4790542 5.1120628 -10.144481 -516.06904 0 3500 -516.06905 -516.06905 -0.21676149 0.045855444 -0.18848743 -0.50765248 -516.06905 0 3600 -516.06905 -516.06905 -0.51653065 -0.8785621 -1.8780224 1.2069925 -516.06905 0 3700 -516.06905 -516.06905 -0.023719997 0.15749999 -0.4066116 0.17795161 -516.06905 0 3800 -516.06905 -516.06905 -0.065065219 -0.69924672 0.52356167 -0.019510608 -516.06905 0 3900 -516.06905 -516.06905 0.17517135 0.17525405 0.20023162 0.15002837 -516.06905 0 4000 -516.06905 -516.06905 -0.1399591 -0.11430856 -0.25732961 -0.04823914 -516.06905 0 4096 -516.06905 -516.06905 -0.034035357 -0.02917609 -0.0071755935 -0.065754389 -516.06905 0 Loop time of 1.99565 on 1 procs for 1498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.624427488 -516.069053134 -516.069053134 Force two-norm initial, final = 16.1676 7.04282e-05 Force max component initial, final = 13.6483 5.19126e-05 Final line search alpha, max atom move = 1 5.19126e-05 Iterations, force evaluations = 1498 2994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5224 | 1.5224 | 1.5224 | 0.0 | 76.28 Neigh | 0.25707 | 0.25707 | 0.25707 | 0.0 | 12.88 Comm | 0.065321 | 0.065321 | 0.065321 | 0.0 | 3.27 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1506 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 469 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4096 -515.67229 -515.67229 596.55161 -3520.1263 2426.2745 2883.5066 -515.67229 0 4100 -515.69383 -515.69383 2727.7529 2781.5067 1329.6348 4072.1171 -515.69383 0 4200 -515.70474 -515.70474 -18.647632 -46.184692 -4.9895024 -4.7687014 -515.70474 0 4300 -515.70488 -515.70488 -2.4269536 -6.7379536 0.32198758 -0.86489463 -515.70488 0 4400 -515.70489 -515.70489 -0.14445085 0.23823291 -0.3720535 -0.29953194 -515.70489 0 4500 -515.70489 -515.70489 0.11213594 -0.035682106 0.055573688 0.31651625 -515.70489 0 4600 -515.70489 -515.70489 -0.16004068 -0.20392193 -0.17045902 -0.10574109 -515.70489 0 4686 -515.70489 -515.70489 0.054972691 0.1068935 0.10249262 -0.04446804 -515.70489 0 Loop time of 0.760191 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672293719 -515.704886563 -515.704886563 Force two-norm initial, final = 4.15044 0.000129479 Force max component initial, final = 2.77915 8.45592e-05 Final line search alpha, max atom move = 1 8.45592e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61938 | 0.61938 | 0.61938 | 0.0 | 81.48 Neigh | 0.059384 | 0.059384 | 0.059384 | 0.0 | 7.81 Comm | 0.022538 | 0.022538 | 0.022538 | 0.0 | 2.96 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.08 Other | | 0.05819 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 109 Dangerous builds = 61 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4686 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4686 -515.70468 -515.70468 -12.684342 -12.569381 -6.449845 -19.033801 -515.70468 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4686 -515.70468 -515.70468 -12.684342 -12.569381 -6.449845 -19.033801 -515.70468 0 4700 -515.70468 -515.70468 -4.4436569 -5.249261 -3.4564081 -4.6253016 -515.70468 0 4800 -515.70468 -515.70468 -0.66081539 -0.38995757 -0.76549642 -0.82699219 -515.70468 0 4900 -515.70468 -515.70468 0.012574765 0.015346836 0.023788675 -0.0014112166 -515.70468 0 5000 -515.70468 -515.70468 -1.6602488e-05 -3.2220719e-05 -3.5485349e-06 -1.4038211e-05 -515.70468 0 5100 -515.70468 -515.70468 -8.9713083e-07 -8.6012577e-07 -1.0149029e-06 -8.1636377e-07 -515.70468 0 5142 -515.70468 -515.70468 2.1319967e-08 2.1493417e-07 -1.5200104e-07 1.0267787e-09 -515.70468 0 Loop time of 0.522972 on 1 procs for 456 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704679773 -515.704681839 -515.704681839 Force two-norm initial, final = 0.0194534 2.17759e-10 Force max component initial, final = 0.0150351 1.69779e-10 Final line search alpha, max atom move = 1 1.69779e-10 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46345 | 0.46345 | 0.46345 | 0.0 | 88.62 Neigh | 0.0028431 | 0.0028431 | 0.0028431 | 0.0 | 0.54 Comm | 0.013991 | 0.013991 | 0.013991 | 0.0 | 2.68 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.10 Other | | 0.04205 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5142 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5142 -515.70459 -515.70459 3.3503499 15.928487 -6.7955202 0.91808338 -515.70459 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5142 -515.70459 -515.70459 3.3503499 15.928487 -6.7955202 0.91808338 -515.70459 0 5200 -515.70459 -515.70459 0.062311983 0.18438148 0.036667778 -0.034113309 -515.70459 0 5300 -515.70459 -515.70459 0.0028081956 0.0040770602 0.0027130509 0.0016344757 -515.70459 0 5400 -515.70459 -515.70459 0.00017285526 0.00026475321 -0.00010943193 0.0003632445 -515.70459 0 5500 -515.70459 -515.70459 -1.2778421e-07 5.6974603e-06 7.4988232e-07 -6.8306952e-06 -515.70459 0 5600 -515.70459 -515.70459 8.2569821e-08 -5.3559757e-09 1.2869025e-07 1.2437519e-07 -515.70459 0 5700 -515.70459 -515.70459 3.1542158e-09 6.9589116e-09 5.0088464e-09 -2.5051106e-09 -515.70459 0 5704 -515.70459 -515.70459 2.4001756e-09 4.8788634e-10 2.8136126e-09 3.8990279e-09 -515.70459 0 Loop time of 0.679979 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70459336 -515.704593914 -515.704593914 Force two-norm initial, final = 0.0141373 4.1365e-12 Force max component initial, final = 0.012582 3.07988e-12 Final line search alpha, max atom move = 1 3.07988e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60332 | 0.60332 | 0.60332 | 0.0 | 88.73 Neigh | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.14 Comm | 0.018357 | 0.018357 | 0.018357 | 0.0 | 2.70 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.08 Other | | 0.05667 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5704 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5704 -515.70459 -515.70459 0.57847165 11.552394 -7.0371446 -2.7798349 -515.70459 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5704 -515.70459 -515.70459 0.57847165 11.552394 -7.0371446 -2.7798349 -515.70459 0 5800 -515.7046 -515.7046 0.0023420977 0.21014517 -0.24200549 0.038886612 -515.7046 0 5900 -515.7046 -515.7046 0.016247339 0.0033745781 0.0090752881 0.03629215 -515.7046 0 6000 -515.7046 -515.7046 0.0013279929 -0.0049893191 0.00042163389 0.0085516639 -515.7046 0 6040 -515.7046 -515.7046 6.6805179e-05 -4.6579576e-05 5.1477956e-05 0.00019551716 -515.7046 0 Loop time of 0.394937 on 1 procs for 336 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704594935 -515.704595798 -515.704595798 Force two-norm initial, final = 0.0116397 2.70073e-07 Force max component initial, final = 0.00912535 1.54441e-07 Final line search alpha, max atom move = 1 1.54441e-07 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35161 | 0.35161 | 0.35161 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010368 | 0.010368 | 0.010368 | 0.0 | 2.63 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.09 Other | | 0.03251 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6040 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6040 -515.70458 -515.70458 -0.35924089 -5.9677266 3.55283 1.337174 -515.70458 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6040 -515.70458 -515.70458 -0.35924089 -5.9677266 3.55283 1.337174 -515.70458 0 6100 -515.70458 -515.70458 -0.028726785 -0.066595662 0.00062841671 -0.02021311 -515.70458 0 6200 -515.70458 -515.70458 -0.0026304864 -0.0010790663 -0.0035014404 -0.0033109526 -515.70458 0 6300 -515.70458 -515.70458 0.00035549971 -0.0015073673 -0.0029490767 0.0055229431 -515.70458 0 6370 -515.70458 -515.70458 0.0010641548 0.00082317184 0.0012896672 0.0010796253 -515.70458 0 Loop time of 0.381533 on 1 procs for 330 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704582063 -515.704582282 -515.704582282 Force two-norm initial, final = 0.00595326 1.48702e-06 Force max component initial, final = 0.00471396 1.01872e-06 Final line search alpha, max atom move = 1 1.01872e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33951 | 0.33951 | 0.33951 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099862 | 0.0099862 | 0.0099862 | 0.0 | 2.62 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.07 Other | | 0.03168 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6370 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6370 -515.70459 -515.70459 -0.062168885 -5.3220859 3.4926949 1.6428844 -515.70459 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6370 -515.70459 -515.70459 -0.062168885 -5.3220859 3.4926949 1.6428844 -515.70459 0 6400 -515.70459 -515.70459 -0.015146623 0.023230375 0.12263855 -0.1913088 -515.70459 0 6500 -515.70459 -515.70459 0.17626652 0.037904614 0.10672759 0.38416735 -515.70459 0 6600 -515.70459 -515.70459 0.0013254854 0.001174753 0.0011308318 0.0016708713 -515.70459 0 6700 -515.70459 -515.70459 3.2114306e-05 3.9960739e-05 3.902054e-05 1.7361638e-05 -515.70459 0 6800 -515.70459 -515.70459 -2.1693308e-09 1.0869324e-08 1.2413501e-08 -2.9790817e-08 -515.70459 0 6900 -515.70459 -515.70459 3.1280609e-09 -1.9400233e-08 1.4597956e-08 1.4186459e-08 -515.70459 0 6953 -515.70459 -515.70459 1.6274569e-09 1.2810882e-09 1.3803564e-09 2.220926e-09 -515.70459 0 Loop time of 0.645022 on 1 procs for 583 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704593698 -515.704593914 -515.704593914 Force two-norm initial, final = 0.00557388 2.74413e-12 Force max component initial, final = 0.00420397 1.75433e-12 Final line search alpha, max atom move = 1 1.75433e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57456 | 0.57456 | 0.57456 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017053 | 0.017053 | 0.017053 | 0.0 | 2.64 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.08 Other | | 0.05277 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6953 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6953 -515.70458 -515.70458 -0.22055443 2.202992 -1.7372117 -1.1274436 -515.70458 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6953 -515.70458 -515.70458 -0.22055443 2.202992 -1.7372117 -1.1274436 -515.70458 0 7000 -515.70458 -515.70458 0.068023224 0.021596748 -0.012839907 0.19531283 -515.70458 0 7100 -515.70458 -515.70458 -0.081636865 -0.084841269 -0.067273962 -0.092795365 -515.70458 0 7200 -515.70458 -515.70458 -9.7027043e-05 -3.8867518e-05 -5.5561479e-05 -0.00019665213 -515.70458 0 7275 -515.70458 -515.70458 5.2146e-05 8.0943526e-05 7.6199056e-05 -7.045807e-07 -515.70458 0 Loop time of 0.407281 on 1 procs for 322 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704584908 -515.704584966 -515.704584966 Force two-norm initial, final = 0.00260123 8.8324e-08 Force max component initial, final = 0.00174016 6.3938e-08 Final line search alpha, max atom move = 1 6.3938e-08 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36003 | 0.36003 | 0.36003 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010791 | 0.010791 | 0.010791 | 0.0 | 2.65 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.08 Other | | 0.03605 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7275 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7275 -515.70458 -515.70458 0.38351362 3.2911125 -1.7523868 -0.38818485 -515.70458 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7275 -515.70458 -515.70458 0.38351362 3.2911125 -1.7523868 -0.38818485 -515.70458 0 7300 -515.70458 -515.70458 0.065663172 -0.03414903 0.28724599 -0.05610744 -515.70458 0 7400 -515.70458 -515.70458 0.0016913077 0.050862194 0.00047952019 -0.046267792 -515.70458 0 7427 -515.70458 -515.70458 0.00017025277 0.00087103917 6.6729184e-05 -0.00042701005 -515.70458 0 Loop time of 0.181824 on 1 procs for 152 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704582233 -515.704582282 -515.704582282 Force two-norm initial, final = 0.00312015 1.12681e-06 Force max component initial, final = 0.00259968 6.88041e-07 Final line search alpha, max atom move = 1 6.88041e-07 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16184 | 0.16184 | 0.16184 | 0.0 | 89.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047143 | 0.0047143 | 0.0047143 | 0.0 | 2.59 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.09 Other | | 0.01507 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7427 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7427 -515.70459 -515.70459 0.19690769 2.9964252 -1.7677201 -0.63798204 -515.70459 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7427 -515.70459 -515.70459 0.19690769 2.9964252 -1.7677201 -0.63798204 -515.70459 0 7500 -515.70459 -515.70459 0.15125846 0.41698134 0.16839496 -0.13160092 -515.70459 0 7600 -515.70459 -515.70459 0.0012989401 0.0067729477 0.00071882677 -0.0035949541 -515.70459 0 7700 -515.70459 -515.70459 2.7462657e-05 -0.00012411622 0.00067182351 -0.00046531931 -515.70459 0 7800 -515.70459 -515.70459 -1.6011416e-06 -2.3374146e-07 -5.6507766e-07 -4.0046058e-06 -515.70459 0 7900 -515.70459 -515.70459 1.5826062e-08 4.6454704e-08 -3.3301524e-08 3.4325005e-08 -515.70459 0 7994 -515.70459 -515.70459 -1.1348661e-08 -1.4184067e-08 -9.0721684e-09 -1.0789748e-08 -515.70459 0 Loop time of 0.655358 on 1 procs for 567 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704585822 -515.704585876 -515.704585876 Force two-norm initial, final = 0.00297347 1.6405e-11 Force max component initial, final = 0.0023669 1.12041e-11 Final line search alpha, max atom move = 1 1.12041e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58264 | 0.58264 | 0.58264 | 0.0 | 88.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017437 | 0.017437 | 0.017437 | 0.0 | 2.66 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.08 Other | | 0.05466 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7994 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7994 -515.70458 -515.70458 -0.091275122 -1.4898934 0.88603963 0.33002836 -515.70458 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7994 -515.70458 -515.70458 -0.091275122 -1.4898934 0.88603963 0.33002836 -515.70458 0 8000 -515.70458 -515.70458 -0.1874151 0.53053336 -0.61043572 -0.48234295 -515.70458 0 8100 -515.70458 -515.70458 -0.013240866 -0.0086943979 -0.010227983 -0.020800217 -515.70458 0 8200 -515.70458 -515.70458 0.00087009744 0.0023781684 -0.0024416842 0.0026738081 -515.70458 0 8300 -515.70458 -515.70458 0.00033038071 0.00043591378 -0.00035367535 0.0009089037 -515.70458 0 8400 -515.70458 -515.70458 -2.4894258e-06 -3.2291196e-06 -2.1872377e-06 -2.0519201e-06 -515.70458 0 8500 -515.70458 -515.70458 -1.3839879e-08 -6.0382021e-08 6.4537353e-09 1.240865e-08 -515.70458 0 8585 -515.70458 -515.70458 -2.3215888e-09 -6.7693067e-09 1.2599138e-09 -1.4553736e-09 -515.70458 0 Loop time of 0.706494 on 1 procs for 591 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704583275 -515.704583289 -515.704583289 Force two-norm initial, final = 0.00148485 6.6165e-12 Force max component initial, final = 0.00117688 5.34714e-12 Final line search alpha, max atom move = 1 5.34714e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6273 | 0.6273 | 0.6273 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018908 | 0.018908 | 0.018908 | 0.0 | 2.68 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.08 Other | | 0.05959 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8585 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8585 -515.70458 -515.70458 -0.10269082 -1.5015111 0.88218775 0.31125091 -515.70458 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8585 -515.70458 -515.70458 -0.10269082 -1.5015111 0.88218775 0.31125091 -515.70458 0 8600 -515.70458 -515.70458 0.20213558 0.30046651 0.20751451 0.098425709 -515.70458 0 8700 -515.70458 -515.70458 0.0017735686 0.0053426552 -0.0055423188 0.0055203696 -515.70458 0 8800 -515.70458 -515.70458 0.00036938436 0.00035231054 0.00073303648 2.2806072e-05 -515.70458 0 8900 -515.70458 -515.70458 0.00042660509 0.00028117021 0.00065205712 0.00034658795 -515.70458 0 9000 -515.70458 -515.70458 -2.5062464e-06 -2.5939441e-06 -2.4301284e-06 -2.4946666e-06 -515.70458 0 9100 -515.70458 -515.70458 7.1686146e-08 1.0494335e-07 8.1949618e-08 2.8165468e-08 -515.70458 0 9183 -515.70458 -515.70458 2.5002042e-08 1.0957527e-08 3.0659045e-08 3.3389554e-08 -515.70458 0 Loop time of 0.692055 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704582269 -515.704582282 -515.704582282 Force two-norm initial, final = 0.00148625 3.80251e-11 Force max component initial, final = 0.00118606 2.63747e-11 Final line search alpha, max atom move = 1 2.63747e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61535 | 0.61535 | 0.61535 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017948 | 0.017948 | 0.017948 | 0.0 | 2.59 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.08 Other | | 0.05807 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9183 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9183 -515.70458 -515.70458 -0.18640507 -1.6413484 0.87835035 0.20378281 -515.70458 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9183 -515.70458 -515.70458 -0.18640507 -1.6413484 0.87835035 0.20378281 -515.70458 0 9200 -515.70458 -515.70458 0.1192834 0.12793547 0.063543742 0.16637098 -515.70458 0 9269 -515.70458 -515.70458 -0.011541278 -0.010251229 -0.014234184 -0.010138423 -515.70458 0 Loop time of 0.094872 on 1 procs for 86 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704582833 -515.704582846 -515.704582846 Force two-norm initial, final = 0.0015605 1.93162e-05 Force max component initial, final = 0.00129652 1.12437e-05 Final line search alpha, max atom move = 1 1.12437e-05 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084801 | 0.084801 | 0.084801 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024135 | 0.0024135 | 0.0024135 | 0.0 | 2.54 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.07 Other | | 0.007568 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9269 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9269 -515.70458 -515.70458 0.11985663 0.87701881 -0.45287762 -0.064571306 -515.70458 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9269 -515.70458 -515.70458 0.11985663 0.87701881 -0.45287762 -0.064571306 -515.70458 0 9293 -515.70458 -515.70458 0.00093868468 -0.00077642857 0.0038863387 -0.00029385612 -515.70458 0 Loop time of 0.0245271 on 1 procs for 24 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704582368 -515.704582371 -515.704582371 Force two-norm initial, final = 0.000819059 1.27374e-05 Force max component initial, final = 0.000692765 4.48007e-06 Final line search alpha, max atom move = 1 4.48007e-06 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02203 | 0.02203 | 0.02203 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.07 Other | | 0.001857 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9293 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9293 -515.70458 -515.70458 0.057657569 0.75609131 -0.43571266 -0.14740594 -515.70458 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9293 -515.70458 -515.70458 0.057657569 0.75609131 -0.43571266 -0.14740594 -515.70458 0 9300 -515.70458 -515.70458 -0.0056276738 0.019345848 -0.019178675 -0.017050194 -515.70458 0 9400 -515.70458 -515.70458 -0.0025679048 -0.0016369691 -0.0019818842 -0.004084861 -515.70458 0 9500 -515.70458 -515.70458 -3.8622758e-06 -3.4671383e-05 -2.1393196e-05 4.4477751e-05 -515.70458 0 9543 -515.70458 -515.70458 6.2039708e-05 3.8356917e-05 8.8222164e-05 5.9540042e-05 -515.70458 0 Loop time of 0.273267 on 1 procs for 250 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704582279 -515.704582282 -515.704582282 Force two-norm initial, final = 0.000743295 8.95862e-08 Force max component initial, final = 0.000597244 6.96875e-08 Final line search alpha, max atom move = 1 6.96875e-08 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24336 | 0.24336 | 0.24336 | 0.0 | 89.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072961 | 0.0072961 | 0.0072961 | 0.0 | 2.67 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.08 Other | | 0.02233 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9543 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9543 -515.70458 -515.70458 0.056190512 0.75806487 -0.44046954 -0.1490238 -515.70458 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9543 -515.70458 -515.70458 0.056190512 0.75806487 -0.44046954 -0.1490238 -515.70458 0 9600 -515.70458 -515.70458 0.0015373772 0.003083603 0.0013933257 0.0001352027 -515.70458 0 9700 -515.70458 -515.70458 -0.00019369819 4.7473929e-05 -0.00016062553 -0.00046794297 -515.70458 0 9800 -515.70458 -515.70458 -2.8685559e-07 5.5196906e-07 -2.364567e-06 9.520312e-07 -515.70458 0 9900 -515.70458 -515.70458 3.1980032e-08 1.023388e-07 4.6861498e-08 -5.3260205e-08 -515.70458 0 10000 -515.70458 -515.70458 4.5887596e-10 4.3068062e-09 5.7537226e-09 -8.6839009e-09 -515.70458 0 10067 -515.70458 -515.70458 -7.5665172e-09 1.2849243e-08 -2.7440901e-08 -8.1078935e-09 -515.70458 0 Loop time of 0.603979 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704582585 -515.704582588 -515.704582588 Force two-norm initial, final = 0.000746339 2.48854e-11 Force max component initial, final = 0.000598803 2.16758e-11 Final line search alpha, max atom move = 1 2.16758e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53736 | 0.53736 | 0.53736 | 0.0 | 88.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015694 | 0.015694 | 0.015694 | 0.0 | 2.60 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.08 Other | | 0.05037 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10067 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10067 -515.70458 -515.70458 -0.027769307 -0.37878458 0.22041206 0.075064598 -515.70458 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10067 -515.70458 -515.70458 -0.027769307 -0.37878458 0.22041206 0.075064598 -515.70458 0 10100 -515.70458 -515.70458 0.0028267792 0.017882272 -0.022688323 0.013286389 -515.70458 0 10200 -515.70458 -515.70458 1.10411e-05 4.2761177e-05 2.649872e-05 -3.6136596e-05 -515.70458 0 10300 -515.70458 -515.70458 1.4093767e-06 1.0634589e-05 -4.6111859e-06 -1.7952732e-06 -515.70458 0 10400 -515.70458 -515.70458 -4.2817432e-08 -4.3866872e-08 -3.3767745e-08 -5.081768e-08 -515.70458 0 10500 -515.70458 -515.70458 2.7220103e-09 4.6201199e-10 -5.3773278e-09 1.3081347e-08 -515.70458 0 10536 -515.70458 -515.70458 1.4479947e-09 -1.4781784e-08 1.9667e-08 -5.4123206e-10 -515.70458 0 Loop time of 0.530616 on 1 procs for 469 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704582385 -515.704582386 -515.704582386 Force two-norm initial, final = 0.00037322 1.95148e-11 Force max component initial, final = 0.000299206 1.55351e-11 Final line search alpha, max atom move = 1 1.55351e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47309 | 0.47309 | 0.47309 | 0.0 | 89.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013754 | 0.013754 | 0.013754 | 0.0 | 2.59 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.08 Other | | 0.04328 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10536 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10536 -515.70458 -515.70458 -0.028130424 -0.37888625 0.22017277 0.074322206 -515.70458 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10536 -515.70458 -515.70458 -0.028130424 -0.37888625 0.22017277 0.074322206 -515.70458 0 10600 -515.70458 -515.70458 0.00062789166 0.002656284 0.0018244341 -0.002597043 -515.70458 0 10700 -515.70458 -515.70458 0.00014710637 -0.00011058113 0.00012621848 0.00042568177 -515.70458 0 10800 -515.70458 -515.70458 -4.333169e-08 -7.9240039e-08 -3.4266491e-07 2.9190988e-07 -515.70458 0 10900 -515.70458 -515.70458 -4.3209563e-09 -3.9638186e-09 -3.0115263e-09 -5.9875241e-09 -515.70458 0 10969 -515.70458 -515.70458 1.3800099e-10 1.8886403e-08 -6.4332673e-10 -1.7829073e-08 -515.70458 0 Loop time of 0.515872 on 1 procs for 433 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704582282 -515.704582282 -515.704582282 Force two-norm initial, final = 0.00037297 2.13174e-11 Force max component initial, final = 0.000299286 1.49186e-11 Final line search alpha, max atom move = 1 1.49186e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45823 | 0.45823 | 0.45823 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013657 | 0.013657 | 0.013657 | 0.0 | 2.65 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.09 Other | | 0.04346 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10969 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10969 -515.70458 -515.70458 -0.027772729 -0.37771273 0.21993357 0.074460972 -515.70458 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10969 -515.70458 -515.70458 -0.027772729 -0.37771273 0.21993357 0.074460972 -515.70458 0 11000 -515.70458 -515.70458 0.0016322157 0.0074055538 -0.00063498394 -0.0018739228 -515.70458 0 11100 -515.70458 -515.70458 -0.00011047454 0.0024173266 -0.00065901191 -0.0020897383 -515.70458 0 11200 -515.70458 -515.70458 -0.00017299721 -0.00024842634 -0.00019588164 -7.4683636e-05 -515.70458 0 11300 -515.70458 -515.70458 8.4026831e-05 2.5577824e-05 0.00022081845 5.6842186e-06 -515.70458 0 11333 -515.70458 -515.70458 -2.0975303e-07 -1.7535108e-05 2.2873117e-05 -5.9672682e-06 -515.70458 0 Loop time of 0.407239 on 1 procs for 364 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704582276 -515.704582277 -515.704582277 Force two-norm initial, final = 0.000372028 3.767e-08 Force max component initial, final = 0.000298359 1.80677e-08 Final line search alpha, max atom move = 1 1.80677e-08 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36289 | 0.36289 | 0.36289 | 0.0 | 89.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010552 | 0.010552 | 0.010552 | 0.0 | 2.59 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.08 Other | | 0.03338 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11333 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11333 -515.70458 -515.70458 -0.028496596 -0.37844557 0.21971711 0.073238668 -515.70458 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11333 -515.70458 -515.70458 -0.028496596 -0.37844557 0.21971711 0.073238668 -515.70458 0 11400 -515.70458 -515.70458 -0.0027273027 -0.00095068037 -0.0018660237 -0.0053652039 -515.70458 0 11500 -515.70458 -515.70458 3.110277e-05 0.00015240991 3.3430307e-05 -9.2531906e-05 -515.70458 0 11600 -515.70458 -515.70458 -2.115368e-07 3.0465783e-07 -8.5626913e-07 -8.2999115e-08 -515.70458 0 11692 -515.70458 -515.70458 6.3777475e-09 -4.2356127e-09 1.902138e-08 4.3474757e-09 -515.70458 0 Loop time of 0.421984 on 1 procs for 359 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70458237 -515.704582371 -515.704582371 Force two-norm initial, final = 0.000372092 1.65817e-10 Force max component initial, final = 0.000298938 3.50703e-11 Final line search alpha, max atom move = 1 3.50703e-11 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37467 | 0.37467 | 0.37467 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011359 | 0.011359 | 0.011359 | 0.0 | 2.69 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.07 Other | | 0.03556 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11692 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11692 -515.70458 -515.70458 0.014816065 0.19013159 -0.10981376 -0.035869633 -515.70458 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11692 -515.70458 -515.70458 0.014816065 0.19013159 -0.10981376 -0.035869633 -515.70458 0 11700 -515.70458 -515.70458 0.013493424 0.012310238 0.013754641 0.014415393 -515.70458 0 11800 -515.70458 -515.70458 3.7067294e-05 0.00017697321 8.5008082e-05 -0.00015077941 -515.70458 0 11900 -515.70458 -515.70458 5.6441095e-06 2.103019e-06 4.6209604e-06 1.0208349e-05 -515.70458 0 12000 -515.70458 -515.70458 -2.7312984e-08 -2.0849882e-07 -2.8654994e-08 1.5521486e-07 -515.70458 0 12100 -515.70458 -515.70458 -9.9513279e-09 -1.0826429e-08 -8.8277849e-09 -1.019977e-08 -515.70458 0 12141 -515.70458 -515.70458 4.2743132e-09 -3.8354518e-10 1.6164714e-08 -2.958229e-09 -515.70458 0 Loop time of 0.526522 on 1 procs for 449 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704582311 -515.704582312 -515.704582312 Force two-norm initial, final = 0.000186479 1.3523e-11 Force max component initial, final = 0.000150187 1.27687e-11 Final line search alpha, max atom move = 1 1.27687e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46777 | 0.46777 | 0.46777 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013729 | 0.013729 | 0.013729 | 0.0 | 2.61 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.09 Other | | 0.04444 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12141 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12141 -515.70458 -515.70458 0.013820634 0.18853 -0.10987369 -0.037194414 -515.70458 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12141 -515.70458 -515.70458 0.013820634 0.18853 -0.10987369 -0.037194414 -515.70458 0 12200 -515.70458 -515.70458 -0.0064582812 -0.017110927 -0.00235014 8.6223811e-05 -515.70458 0 12300 -515.70458 -515.70458 -0.00010158345 -2.0790537e-05 -4.1772714e-05 -0.0002421871 -515.70458 0 12400 -515.70458 -515.70458 3.4398621e-07 1.6913005e-06 -2.3391881e-07 -4.2542305e-07 -515.70458 0 12500 -515.70458 -515.70458 6.8892297e-10 -2.4621533e-09 -1.8697191e-09 6.3986413e-09 -515.70458 0 12535 -515.70458 -515.70458 6.8519655e-09 -7.5609667e-10 2.1812022e-08 -5.0002874e-10 -515.70458 0 Loop time of 0.457579 on 1 procs for 394 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704582277 -515.704582277 -515.704582277 Force two-norm initial, final = 0.000185718 1.75706e-11 Force max component initial, final = 0.000148922 1.72295e-11 Final line search alpha, max atom move = 1 1.72295e-11 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40653 | 0.40653 | 0.40653 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012183 | 0.012183 | 0.012183 | 0.0 | 2.66 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.07 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.08 Other | | 0.03818 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12535 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12535 -515.70458 -515.70458 0.013877713 0.18876705 -0.10993349 -0.037200429 -515.70458 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12535 -515.70458 -515.70458 0.013877713 0.18876705 -0.10993349 -0.037200429 -515.70458 0 12600 -515.70458 -515.70458 -0.012213813 -0.01602291 -0.0049705126 -0.015648015 -515.70458 0 12700 -515.70458 -515.70458 3.417115e-05 3.675803e-05 6.2530643e-05 3.224778e-06 -515.70458 0 12800 -515.70458 -515.70458 -1.1248215e-07 -7.6063668e-07 -3.1182225e-07 7.3501248e-07 -515.70458 0 12873 -515.70458 -515.70458 6.0116614e-09 1.1746139e-08 5.4781816e-09 8.1066327e-10 -515.70458 0 Loop time of 0.378724 on 1 procs for 338 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704582267 -515.704582267 -515.704582267 Force two-norm initial, final = 0.000185924 1.14471e-11 Force max component initial, final = 0.000149109 9.27839e-12 Final line search alpha, max atom move = 1 9.27839e-12 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3372 | 0.3372 | 0.3372 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099142 | 0.0099142 | 0.0099142 | 0.0 | 2.62 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.08 Other | | 0.03124 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12873 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12873 -515.70458 -515.70458 0.013967536 0.18906101 -0.10999328 -0.037165123 -515.70458 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12873 -515.70458 -515.70458 0.013967536 0.18906101 -0.10999328 -0.037165123 -515.70458 0 12878 -515.70458 -515.70458 0.050169907 0.053721207 0.052921757 0.043866756 -515.70458 0 Loop time of 0.00674605 on 1 procs for 5 steps with 116 atoms 118.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704582282 -515.704582282 -515.704582282 Force two-norm initial, final = 0.00018616 7.12331e-05 Force max component initial, final = 0.000149341 4.24349e-05 Final line search alpha, max atom move = 1 4.24349e-05 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0059099 | 0.0059099 | 0.0059099 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.07 Other | | 0.0006444 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12878 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12878 -515.70458 -515.70458 0.043174228 -0.040846907 0.1079264 0.062443191 -515.70458 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12878 -515.70458 -515.70458 0.043174228 -0.040846907 0.1079264 0.062443191 -515.70458 0 12900 -515.70458 -515.70458 -0.00075239723 -0.0013019025 0.00060567747 -0.0015609667 -515.70458 0 13000 -515.70458 -515.70458 7.1463656e-05 -1.9360772e-05 0.00012909913 0.00010465261 -515.70458 0 13100 -515.70458 -515.70458 -2.1503006e-07 -8.31487e-07 -1.5735883e-06 1.7599851e-06 -515.70458 0 13200 -515.70458 -515.70458 6.7610703e-09 1.0597942e-08 7.4221906e-09 2.2630787e-09 -515.70458 0 Loop time of 0.369504 on 1 procs for 322 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704582272 -515.704582272 -515.704582272 Force two-norm initial, final = 0.000109773 1.40545e-11 Force max component initial, final = 8.52521e-05 8.37141e-12 Final line search alpha, max atom move = 1 8.37141e-12 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32861 | 0.32861 | 0.32861 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097787 | 0.0097787 | 0.0097787 | 0.0 | 2.65 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.08 Other | | 0.03075 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13200 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13200 -515.70458 -515.70458 -0.0069634727 -0.094479344 0.054990027 0.018598899 -515.70458 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13200 -515.70458 -515.70458 -0.0069634727 -0.094479344 0.054990027 0.018598899 -515.70458 0 13299 -515.70458 -515.70458 -1.5965753e-05 -0.00019178432 7.0040967e-05 7.3846096e-05 -515.70458 0 Loop time of 0.104812 on 1 procs for 99 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704582267 -515.704582267 -515.704582267 Force two-norm initial, final = 9.30434e-05 2.26623e-07 Force max component initial, final = 7.46301e-05 1.51492e-07 Final line search alpha, max atom move = 1 1.51492e-07 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093706 | 0.093706 | 0.093706 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027015 | 0.0027015 | 0.0027015 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.08 Other | | 0.00832 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13299 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13299 -515.70458 -515.70458 -0.0069569172 -0.094597546 0.055045117 0.018681677 -515.70458 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13299 -515.70458 -515.70458 -0.0069569172 -0.094597546 0.055045117 0.018681677 -515.70458 0 13300 -515.70458 -515.70458 0.01299505 0.024005729 0.012347018 0.0026324027 -515.70458 0 13361 -515.70458 -515.70458 -0.0038376362 0.00074269625 -0.0091902537 -0.0030653512 -515.70458 0 Loop time of 0.0715621 on 1 procs for 62 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704582269 -515.704582269 -515.704582269 Force two-norm initial, final = 9.31341e-05 7.68832e-06 Force max component initial, final = 7.47235e-05 7.25947e-06 Final line search alpha, max atom move = 1 7.25947e-06 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063692 | 0.063692 | 0.063692 | 0.0 | 89.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001862 | 0.001862 | 0.001862 | 0.0 | 2.60 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.08 Other | | 0.00593 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25172 ave 25172 max 25172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25172 Ave neighs/atom = 217 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:16 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 2 1 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.71005 -514.71005 4539.9792 -1720.3504 -1720.3504 17060.638 -514.71005 0 100 -515.52678 -515.52678 20.419582 -29.680723 65.89011 25.049358 -515.52678 0 200 -515.53892 -515.53892 7.025265 14.194487 -3.7398701 10.621178 -515.53892 0 300 -515.54007 -515.54007 5.3882213 23.073538 -15.512727 8.603853 -515.54007 0 400 -515.54015 -515.54015 -3.7719998 5.9218338 -8.2291142 -9.0087191 -515.54015 0 500 -515.75568 -515.75568 -273.01063 1608.4663 -3469.1362 1041.6381 -515.75568 0 600 -515.95366 -515.95366 -602.93806 -695.02701 -142.23173 -971.55542 -515.95366 0 700 -516.0265 -516.0265 320.55466 -95.262816 517.24559 539.6812 -516.0265 0 800 -516.05196 -516.05196 -112.85824 -242.34158 177.0228 -273.25592 -516.05196 0 900 -516.06346 -516.06346 -51.944406 -37.069087 -29.901496 -88.862635 -516.06346 0 1000 -516.07274 -516.07274 -466.23472 -495.89318 -494.53613 -408.27484 -516.07274 0 1100 -516.07578 -516.07578 -11.470453 -30.696423 -7.2573671 3.5424306 -516.07578 0 1200 -516.07692 -516.07692 103.69203 84.517071 105.8255 120.7335 -516.07692 0 1300 -516.07804 -516.07804 -42.917429 -88.143855 135.09347 -175.7019 -516.07804 0 1400 -516.07925 -516.07925 -14.435416 -13.176259 21.124523 -51.254512 -516.07925 0 1500 -516.07975 -516.07975 -51.507857 -57.705637 7.4920909 -104.31003 -516.07975 0 1600 -516.08006 -516.08006 -12.878249 -20.249343 16.49657 -34.881974 -516.08006 0 1700 -516.08011 -516.08011 -1.0396802 -0.42132065 -2.0567956 -0.64092435 -516.08011 0 1800 -516.08012 -516.08012 4.1892318 10.03896 -4.9955158 7.5242509 -516.08012 0 1900 -516.08013 -516.08013 -0.34693012 0.091176913 -0.47733225 -0.65463502 -516.08013 0 2000 -516.08013 -516.08013 -1.1464644 2.7868271 -1.9837139 -4.2425064 -516.08013 0 2100 -516.08013 -516.08013 0.19516493 1.2688332 0.34691301 -1.0302515 -516.08013 0 2200 -516.08013 -516.08013 0.74410927 0.92573578 0.63818181 0.66841023 -516.08013 0 2300 -516.08013 -516.08013 0.12428676 0.2604609 -0.14154742 0.2539468 -516.08013 0 2400 -516.08013 -516.08013 0.58218586 0.70850689 0.85451524 0.18353546 -516.08013 0 2500 -516.08013 -516.08013 -0.023363865 -0.024059351 -0.022654881 -0.023377364 -516.08013 0 2598 -516.08013 -516.08013 0.0009671684 -0.0027568408 -0.0005398679 0.0061982139 -516.08013 0 Loop time of 3.50786 on 1 procs for 2598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.710047928 -516.080131351 -516.080131351 Force two-norm initial, final = 15.1942 1.0115e-05 Force max component initial, final = 13.4682 4.89342e-06 Final line search alpha, max atom move = 1 4.89342e-06 Iterations, force evaluations = 2598 5193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.574 | 2.574 | 2.574 | 0.0 | 73.38 Neigh | 0.56204 | 0.56204 | 0.56204 | 0.0 | 16.02 Comm | 0.11811 | 0.11811 | 0.11811 | 0.0 | 3.37 Output | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2531 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4835 ave 4835 max 4835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25136 ave 25136 max 25136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25136 Ave neighs/atom = 216.69 Neighbor list builds = 1039 Dangerous builds = 611 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2598 -514.62443 -514.62443 4613.8495 2891.884 -6337.6121 17287.277 -514.62443 0 2600 -514.71507 -514.71507 3183.6535 4541.6153 7348.7454 -2339.4003 -514.71507 0 2700 -515.43675 -515.43675 -95.005586 36.689355 -234.75107 -86.955038 -515.43675 0 2800 -515.82666 -515.82666 -509.93094 -1984.6042 -165.56381 620.37516 -515.82666 0 2900 -516.02703 -516.02703 2101.9309 5293.2176 -114.01357 1126.5888 -516.02703 0 3000 -516.06295 -516.06295 158.76356 74.521358 366.36501 35.404317 -516.06295 0 3100 -516.06676 -516.06676 -78.043385 -78.731368 -62.412102 -92.986684 -516.06676 0 3200 -516.06832 -516.06832 11.91083 -6.1730215 -51.235619 93.141131 -516.06832 0 3300 -516.06876 -516.06876 -61.169393 -56.79089 -58.328484 -68.388806 -516.06876 0 3400 -516.06904 -516.06904 -3.8371574 -6.4790542 5.1120628 -10.144481 -516.06904 0 3500 -516.06905 -516.06905 -0.21676149 0.045855444 -0.18848743 -0.50765248 -516.06905 0 3600 -516.06905 -516.06905 -0.51653065 -0.8785621 -1.8780224 1.2069925 -516.06905 0 3700 -516.06905 -516.06905 -0.023719997 0.15749999 -0.4066116 0.17795161 -516.06905 0 3800 -516.06905 -516.06905 -0.065065219 -0.69924672 0.52356167 -0.019510608 -516.06905 0 3900 -516.06905 -516.06905 0.17517135 0.17525405 0.20023162 0.15002837 -516.06905 0 4000 -516.06905 -516.06905 -0.1399591 -0.11430856 -0.25732961 -0.04823914 -516.06905 0 4096 -516.06905 -516.06905 -0.034035357 -0.02917609 -0.0071755935 -0.065754389 -516.06905 0 Loop time of 1.93982 on 1 procs for 1498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.624427488 -516.069053134 -516.069053134 Force two-norm initial, final = 16.1676 7.04282e-05 Force max component initial, final = 13.6483 5.19126e-05 Final line search alpha, max atom move = 1 5.19126e-05 Iterations, force evaluations = 1498 2994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4726 | 1.4726 | 1.4726 | 0.0 | 75.91 Neigh | 0.25788 | 0.25788 | 0.25788 | 0.0 | 13.29 Comm | 0.063371 | 0.063371 | 0.063371 | 0.0 | 3.27 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1456 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25124 ave 25124 max 25124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25124 Ave neighs/atom = 216.586 Neighbor list builds = 469 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4096 -515.90116 -515.90116 94.215673 256.86615 261.57042 -235.78955 -515.90116 0 4100 -515.90119 -515.90119 -47.345928 -10.369809 -11.43591 -120.23206 -515.90119 0 4200 -515.90125 -515.90125 -0.97101254 0.070129223 -1.8965906 -1.0865762 -515.90125 0 4300 -515.90125 -515.90125 -0.043370127 0.063667743 -0.48587837 0.29210025 -515.90125 0 4400 -515.90125 -515.90125 -0.001508757 -0.0015998217 0.0044229844 -0.0073494337 -515.90125 0 4500 -515.90125 -515.90125 3.7116103e-05 3.8078293e-05 3.8455524e-05 3.4814494e-05 -515.90125 0 4600 -515.90125 -515.90125 9.8181816e-08 4.4060009e-08 6.2709294e-08 1.8777614e-07 -515.90125 0 4647 -515.90125 -515.90125 1.596283e-08 1.5204553e-08 1.836825e-08 1.4315686e-08 -515.90125 0 Loop time of 0.679044 on 1 procs for 551 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.90115643 -515.901252307 -515.901252307 Force two-norm initial, final = 0.345804 2.88669e-11 Force max component initial, final = 0.206511 1.45012e-11 Final line search alpha, max atom move = 1 1.45012e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57761 | 0.57761 | 0.57761 | 0.0 | 85.06 Neigh | 0.029556 | 0.029556 | 0.029556 | 0.0 | 4.35 Comm | 0.01859 | 0.01859 | 0.01859 | 0.0 | 2.74 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.08 Other | | 0.05258 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25195 ave 25195 max 25195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25195 Ave neighs/atom = 217.198 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4647 -515.59731 -515.59731 571.11741 -3686.2928 2322.7771 3076.8679 -515.59731 0 4700 -515.62899 -515.62899 -66.248075 -177.33644 -81.176581 59.768798 -515.62899 0 4800 -515.62983 -515.62983 0.70630416 1.0795207 0.61392909 0.4254627 -515.62983 0 4900 -515.62983 -515.62983 0.1280365 0.19926944 0.16090492 0.023935141 -515.62983 0 5000 -515.62983 -515.62983 -1.467367e-05 0.00040984923 -0.00042753862 -2.6331617e-05 -515.62983 0 5057 -515.62983 -515.62983 6.0494802e-07 -3.63587e-05 -2.4090637e-05 6.2264181e-05 -515.62983 0 Loop time of 0.517624 on 1 procs for 410 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.597307193 -515.62983224 -515.62983224 Force two-norm initial, final = 4.29134 1.3483e-07 Force max component initial, final = 2.91047 4.9126e-08 Final line search alpha, max atom move = 1 4.9126e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42098 | 0.42098 | 0.42098 | 0.0 | 81.33 Neigh | 0.043261 | 0.043261 | 0.043261 | 0.0 | 8.36 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 2.89 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.08 Other | | 0.03795 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5057 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5057 -515.62963 -515.62963 1.1485649 -2.0912383 0.52655862 5.0103743 -515.62963 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5057 -515.62963 -515.62963 1.1485649 -2.0912383 0.52655862 5.0103743 -515.62963 0 5100 -515.62963 -515.62963 0.08974449 0.28432375 0.11913507 -0.13422535 -515.62963 0 5200 -515.62963 -515.62963 0.00070277058 0.0067647171 0.0038083252 -0.0084647305 -515.62963 0 5300 -515.62963 -515.62963 1.844705e-05 7.6783755e-05 1.8479633e-05 -3.9922239e-05 -515.62963 0 5308 -515.62963 -515.62963 -4.535977e-05 -0.00014644853 -1.294039e-06 1.1663254e-05 -515.62963 0 Loop time of 0.291365 on 1 procs for 251 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629630158 -515.62963022 -515.62963022 Force two-norm initial, final = 0.00442979 1.57354e-07 Force max component initial, final = 0.0039576 1.15677e-07 Final line search alpha, max atom move = 1 1.15677e-07 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25987 | 0.25987 | 0.25987 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074353 | 0.0074353 | 0.0074353 | 0.0 | 2.55 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.09 Other | | 0.02374 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5308 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5308 -515.62952 -515.62952 1.2571391 -0.67605596 0.22325331 4.2242201 -515.62952 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5308 -515.62952 -515.62952 1.2571391 -0.67605596 0.22325331 4.2242201 -515.62952 0 5400 -515.62952 -515.62952 0.046836991 0.047187903 0.067989643 0.025333427 -515.62952 0 5500 -515.62952 -515.62952 -0.00016825302 0.0010850017 -0.00062088498 -0.00096887577 -515.62952 0 5600 -515.62952 -515.62952 -0.00082192793 -0.00054346436 -0.0011614832 -0.00076083625 -515.62952 0 5700 -515.62952 -515.62952 7.6179176e-07 4.6552695e-05 -4.6639721e-05 2.3724014e-06 -515.62952 0 5788 -515.62952 -515.62952 4.5486134e-08 2.6972915e-08 7.1143874e-08 3.8341615e-08 -515.62952 0 Loop time of 0.543728 on 1 procs for 480 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.62952431 -515.629524356 -515.629524356 Force two-norm initial, final = 0.00350599 6.99465e-11 Force max component initial, final = 0.00333663 5.61953e-11 Final line search alpha, max atom move = 1 5.61953e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48557 | 0.48557 | 0.48557 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013995 | 0.013995 | 0.013995 | 0.0 | 2.57 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.09 Other | | 0.04359 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5788 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5788 -515.62951 -515.62951 1.2695898 0.75286802 -0.092696233 3.1485978 -515.62951 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5788 -515.62951 -515.62951 1.2695898 0.75286802 -0.092696233 3.1485978 -515.62951 0 5800 -515.62951 -515.62951 0.15624418 0.085270587 0.2188866 0.16457535 -515.62951 0 5900 -515.62951 -515.62951 -4.6650638e-05 -0.00037195603 -0.00013260036 0.00036460448 -515.62951 0 6000 -515.62951 -515.62951 6.576888e-05 3.0748963e-05 8.2278299e-05 8.4279379e-05 -515.62951 0 6100 -515.62951 -515.62951 1.2644129e-06 1.5658182e-06 -9.0995053e-07 3.137371e-06 -515.62951 0 6125 -515.62951 -515.62951 2.2030366e-08 1.1754848e-07 -1.5102534e-08 -3.6354849e-08 -515.62951 0 Loop time of 0.399785 on 1 procs for 337 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629514781 -515.629514816 -515.629514816 Force two-norm initial, final = 0.0026995 1.03796e-10 Force max component initial, final = 0.00248702 9.28495e-11 Final line search alpha, max atom move = 1 9.28495e-11 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35652 | 0.35652 | 0.35652 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010353 | 0.010353 | 0.010353 | 0.0 | 2.59 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.09 Other | | 0.03247 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6125 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6125 -515.6296 -515.6296 1.327123 2.1744134 -0.40239784 2.2093535 -515.6296 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6125 -515.6296 -515.6296 1.327123 2.1744134 -0.40239784 2.2093535 -515.6296 0 6200 -515.6296 -515.6296 0.039204174 0.045218411 0.035670123 0.036723987 -515.6296 0 6300 -515.6296 -515.6296 -0.00015596294 -0.00014319232 -0.00014240446 -0.00018229204 -515.6296 0 6400 -515.6296 -515.6296 2.3914115e-05 5.020558e-05 4.6235152e-05 -2.4698386e-05 -515.6296 0 6500 -515.6296 -515.6296 1.3570245e-07 1.334375e-07 1.5360556e-07 1.2006429e-07 -515.6296 0 6600 -515.6296 -515.6296 -3.0287292e-08 -3.4896826e-08 -2.6787696e-08 -2.9177355e-08 -515.6296 0 6603 -515.6296 -515.6296 -4.1072739e-09 -2.677307e-09 -7.2002637e-09 -2.4442508e-09 -515.6296 0 Loop time of 0.573845 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629601498 -515.629601532 -515.629601532 Force two-norm initial, final = 0.00262878 8.04315e-12 Force max component initial, final = 0.00174513 5.68737e-12 Final line search alpha, max atom move = 1 5.68737e-12 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51098 | 0.51098 | 0.51098 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014821 | 0.014821 | 0.014821 | 0.0 | 2.58 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.09 Other | | 0.04743 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6603 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6603 -515.62955 -515.62955 -0.6797189 -1.2804089 0.24006283 -0.99881061 -515.62955 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6603 -515.62955 -515.62955 -0.6797189 -1.2804089 0.24006283 -0.99881061 -515.62955 0 6700 -515.62955 -515.62955 0.00078556759 -0.0037058033 0.0043676883 0.0016948178 -515.62955 0 6800 -515.62955 -515.62955 6.4921516e-05 4.9204492e-05 8.090928e-05 6.4650775e-05 -515.62955 0 6877 -515.62955 -515.62955 -2.0532824e-05 5.8380134e-05 -0.00014382584 2.3847234e-05 -515.62955 0 Loop time of 0.322249 on 1 procs for 274 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629546146 -515.629546155 -515.629546155 Force two-norm initial, final = 0.00137652 1.24588e-07 Force max component initial, final = 0.00101137 1.13606e-07 Final line search alpha, max atom move = 1 1.13606e-07 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28756 | 0.28756 | 0.28756 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082386 | 0.0082386 | 0.0082386 | 0.0 | 2.56 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.01 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.09 Other | | 0.02611 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6877 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6877 -515.62951 -515.62951 -0.64915343 -0.89409819 0.16235807 -1.2157202 -515.62951 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6877 -515.62951 -515.62951 -0.64915343 -0.89409819 0.16235807 -1.2157202 -515.62951 0 6900 -515.62951 -515.62951 -0.017646516 0.035236457 -0.010388415 -0.077787591 -515.62951 0 7000 -515.62951 -515.62951 -0.00052003458 0.0076674116 -0.0016457715 -0.0075817438 -515.62951 0 7100 -515.62951 -515.62951 -1.7858403e-05 -1.8882661e-05 -1.6293609e-05 -1.8398937e-05 -515.62951 0 7130 -515.62951 -515.62951 -7.632578e-05 -4.8794166e-05 -9.4287169e-05 -8.5896004e-05 -515.62951 0 Loop time of 0.29043 on 1 procs for 253 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629514808 -515.629514816 -515.629514816 Force two-norm initial, final = 0.00127793 1.08442e-07 Force max component initial, final = 0.000960277 7.44758e-08 Final line search alpha, max atom move = 1 7.44758e-08 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25951 | 0.25951 | 0.25951 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074239 | 0.0074239 | 0.0074239 | 0.0 | 2.56 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.09 Other | | 0.02316 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7130 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7130 -515.62951 -515.62951 -0.6314591 -0.52988594 0.084769107 -1.4492605 -515.62951 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7130 -515.62951 -515.62951 -0.6314591 -0.52988594 0.084769107 -1.4492605 -515.62951 0 7200 -515.62951 -515.62951 -0.00040480132 -4.1121971e-05 0.0035744548 -0.0047477368 -515.62951 0 7300 -515.62951 -515.62951 -0.000316038 0.00026985729 0.00057736833 -0.0017953396 -515.62951 0 7400 -515.62951 -515.62951 1.6175455e-07 2.3526006e-05 -3.8117544e-06 -1.9228988e-05 -515.62951 0 7500 -515.62951 -515.62951 1.4954186e-07 4.6252437e-07 -5.8190628e-08 4.4291843e-08 -515.62951 0 7600 -515.62951 -515.62951 -1.1318847e-09 -2.7615818e-09 9.7861769e-11 -7.3193399e-10 -515.62951 0 7626 -515.62951 -515.62951 3.0506986e-09 4.0386252e-09 1.8453444e-09 3.2681263e-09 -515.62951 0 Loop time of 0.576754 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629507542 -515.62950755 -515.62950755 Force two-norm initial, final = 0.00129503 5.28811e-12 Force max component initial, final = 0.00114475 3.19004e-12 Final line search alpha, max atom move = 1 3.19004e-12 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51491 | 0.51491 | 0.51491 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 2.58 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.09 Other | | 0.04634 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7626 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7626 -515.62952 -515.62952 -0.70250356 -0.23311132 0.00094689306 -1.8753463 -515.62952 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7626 -515.62952 -515.62952 -0.70250356 -0.23311132 0.00094689306 -1.8753463 -515.62952 0 7700 -515.62952 -515.62952 0.0025735088 -0.015400495 0.001052011 0.02206901 -515.62952 0 7800 -515.62952 -515.62952 0.0012364016 0.0019406296 0.0011974629 0.00057111233 -515.62952 0 7900 -515.62952 -515.62952 -0.00033726664 -0.00034128991 -0.00028877829 -0.00038173173 -515.62952 0 8000 -515.62952 -515.62952 6.2944632e-06 6.4986443e-06 6.7537795e-06 5.6309657e-06 -515.62952 0 8100 -515.62952 -515.62952 -2.145566e-08 -7.791042e-08 1.8218961e-08 -4.6755192e-09 -515.62952 0 8103 -515.62952 -515.62952 6.5707527e-10 1.027975e-09 1.054251e-08 -9.5992594e-09 -515.62952 0 Loop time of 0.570551 on 1 procs for 477 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629524347 -515.629524356 -515.629524356 Force two-norm initial, final = 0.00155714 1.6038e-11 Force max component initial, final = 0.0014813 8.32734e-12 Final line search alpha, max atom move = 1 8.32734e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50802 | 0.50802 | 0.50802 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015091 | 0.015091 | 0.015091 | 0.0 | 2.64 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.09 Other | | 0.04682 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8103 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8103 -515.62951 -515.62951 0.30307752 0.044808061 0.0054323451 0.85899216 -515.62951 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8103 -515.62951 -515.62951 0.30307752 0.044808061 0.0054323451 0.85899216 -515.62951 0 8200 -515.62951 -515.62951 0.0048988991 0.010518582 0.009231546 -0.0050534303 -515.62951 0 8300 -515.62951 -515.62951 -4.8748596e-05 -9.7500471e-05 -4.0884671e-05 -7.8606451e-06 -515.62951 0 8400 -515.62951 -515.62951 8.6837748e-09 -1.7361815e-07 9.3352307e-06 -9.1355612e-06 -515.62951 0 8500 -515.62951 -515.62951 -2.7048316e-08 -2.3206957e-08 -2.7410077e-08 -3.0527915e-08 -515.62951 0 8600 -515.62951 -515.62951 -1.0497714e-08 -6.1302153e-09 -1.249486e-08 -1.2868068e-08 -515.62951 0 8622 -515.62951 -515.62951 -3.1531986e-09 -4.6834245e-09 -5.965616e-09 1.1894446e-09 -515.62951 0 Loop time of 0.633952 on 1 procs for 519 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629512937 -515.62951294 -515.62951294 Force two-norm initial, final = 0.000713137 7.17383e-12 Force max component initial, final = 0.000678502 4.71213e-12 Final line search alpha, max atom move = 1 4.71213e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56503 | 0.56503 | 0.56503 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016332 | 0.016332 | 0.016332 | 0.0 | 2.58 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.09 Other | | 0.05191 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25252 ave 25252 max 25252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25252 Ave neighs/atom = 217.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8622 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8622 -515.62951 -515.62951 0.33739555 0.17804366 -0.013221577 0.84736457 -515.62951 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8622 -515.62951 -515.62951 0.33739555 0.17804366 -0.013221577 0.84736457 -515.62951 0 8700 -515.62951 -515.62951 0.0075303551 0.015814178 0.0078036784 -0.0010267909 -515.62951 0 8800 -515.62951 -515.62951 0.00063256412 -1.1309367e-05 0.0002099366 0.0016990651 -515.62951 0 8837 -515.62951 -515.62951 1.3202443e-05 -5.3383004e-06 -0.00011656342 0.00016150905 -515.62951 0 Loop time of 0.249188 on 1 procs for 215 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629507548 -515.62950755 -515.62950755 Force two-norm initial, final = 0.000717319 1.59062e-07 Force max component initial, final = 0.000669318 1.27573e-07 Final line search alpha, max atom move = 1 1.27573e-07 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22229 | 0.22229 | 0.22229 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065243 | 0.0065243 | 0.0065243 | 0.0 | 2.62 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.09 Other | | 0.02012 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8837 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8837 -515.62951 -515.62951 0.31155218 0.21770594 -0.032922318 0.74987292 -515.62951 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8837 -515.62951 -515.62951 0.31155218 0.21770594 -0.032922318 0.74987292 -515.62951 0 8900 -515.62951 -515.62951 0.025204551 0.03376001 0.0166106 0.025243044 -515.62951 0 9000 -515.62951 -515.62951 0.00018420625 0.00025642423 0.00017764648 0.00011854803 -515.62951 0 9100 -515.62951 -515.62951 3.7105703e-06 3.0936271e-06 4.3665245e-06 3.6715593e-06 -515.62951 0 9200 -515.62951 -515.62951 -4.8890301e-07 -4.3769949e-07 -4.0099612e-07 -6.2801343e-07 -515.62951 0 9300 -515.62951 -515.62951 -3.6436957e-10 -2.0167866e-09 4.9354298e-10 4.301349e-10 -515.62951 0 9324 -515.62951 -515.62951 1.5897354e-08 2.6216267e-08 -7.4195019e-09 2.8895298e-08 -515.62951 0 Loop time of 0.595033 on 1 procs for 487 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629508171 -515.629508173 -515.629508173 Force two-norm initial, final = 0.000653924 3.21311e-11 Force max component initial, final = 0.000592311 2.28239e-11 Final line search alpha, max atom move = 1 2.28239e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53011 | 0.53011 | 0.53011 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015235 | 0.015235 | 0.015235 | 0.0 | 2.56 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.09 Other | | 0.04906 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9324 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9324 -515.62951 -515.62951 -0.15741602 -0.12153631 0.018795296 -0.36950704 -515.62951 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9324 -515.62951 -515.62951 -0.15741602 -0.12153631 0.018795296 -0.36950704 -515.62951 0 9400 -515.62951 -515.62951 -0.0016241729 -0.0011281268 -0.0014077457 -0.0023366461 -515.62951 0 9500 -515.62951 -515.62951 -2.075097e-05 -0.00011313494 -4.1607492e-05 9.2489522e-05 -515.62951 0 9600 -515.62951 -515.62951 5.0085545e-08 -3.3006378e-08 -3.5798487e-07 5.4124788e-07 -515.62951 0 9700 -515.62951 -515.62951 1.7401109e-08 8.4259915e-08 6.0754346e-08 -9.2810935e-08 -515.62951 0 Loop time of 0.451026 on 1 procs for 376 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629507108 -515.629507109 -515.629507109 Force two-norm initial, final = 0.000326008 1.10243e-10 Force max component initial, final = 0.000291867 7.33097e-11 Final line search alpha, max atom move = 1 7.33097e-11 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40176 | 0.40176 | 0.40176 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011622 | 0.011622 | 0.011622 | 0.0 | 2.58 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.10 Other | | 0.03713 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9700 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9700 -515.62951 -515.62951 -0.15423111 -0.09613955 0.014015939 -0.38056971 -515.62951 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9700 -515.62951 -515.62951 -0.15423111 -0.09613955 0.014015939 -0.38056971 -515.62951 0 9800 -515.62951 -515.62951 0.00043302487 0.0012560727 0.00039044929 -0.0003474474 -515.62951 0 9900 -515.62951 -515.62951 -3.8033226e-06 8.4176088e-07 6.3510408e-06 -1.860277e-05 -515.62951 0 9988 -515.62951 -515.62951 -3.0310275e-08 -1.2860943e-08 -1.9659322e-09 -7.610395e-08 -515.62951 0 Loop time of 0.342357 on 1 procs for 288 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.62950755 -515.62950755 -515.62950755 Force two-norm initial, final = 0.000328433 6.12091e-11 Force max component initial, final = 0.000300605 6.01132e-11 Final line search alpha, max atom move = 1 6.01132e-11 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3055 | 0.3055 | 0.3055 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087881 | 0.0087881 | 0.0087881 | 0.0 | 2.57 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.10 Other | | 0.0277 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9988 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9988 -515.62951 -515.62951 0.075179724 0.042202878 -0.0064108738 0.18974717 -515.62951 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9988 -515.62951 -515.62951 0.075179724 0.042202878 -0.0064108738 0.18974717 -515.62951 0 10000 -515.62951 -515.62951 -0.0011198498 0.0023163333 -0.009307924 0.0036320414 -515.62951 0 10100 -515.62951 -515.62951 0.00023512529 5.2376249e-05 0.00055563338 9.7366234e-05 -515.62951 0 10200 -515.62951 -515.62951 -2.9448885e-05 -2.3466996e-05 -4.1637553e-05 -2.3242104e-05 -515.62951 0 10300 -515.62951 -515.62951 -7.6851653e-09 4.6280752e-09 -5.530033e-09 -2.2153538e-08 -515.62951 0 10400 -515.62951 -515.62951 2.9151722e-09 -4.6868933e-09 -2.7140388e-10 1.3703814e-08 -515.62951 0 10418 -515.62951 -515.62951 1.0086236e-08 -1.7777108e-09 1.0399956e-08 2.1636463e-08 -515.62951 0 Loop time of 0.512603 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629507141 -515.629507141 -515.629507141 Force two-norm initial, final = 0.000162805 1.92657e-11 Force max component initial, final = 0.000149878 1.70903e-11 Final line search alpha, max atom move = 1 1.70903e-11 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45689 | 0.45689 | 0.45689 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013179 | 0.013179 | 0.013179 | 0.0 | 2.57 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.09 Other | | 0.04197 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10418 -515.62951 -515.62951 0.079053313 0.053995694 -0.0076035311 0.19076778 -515.62951 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10418 -515.62951 -515.62951 0.079053313 0.053995694 -0.0076035311 0.19076778 -515.62951 0 10453 -515.62951 -515.62951 0.00051055244 0.0029560537 0.00020116228 -0.0016255587 -515.62951 0 Loop time of 0.0415902 on 1 procs for 35 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629507109 -515.629507109 -515.629507109 Force two-norm initial, final = 0.000165724 3.66877e-06 Force max component initial, final = 0.000150684 2.33493e-06 Final line search alpha, max atom move = 1 2.33493e-06 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037117 | 0.037117 | 0.037117 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 2.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.003392 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10453 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10453 -515.62951 -515.62951 0.078539043 0.060074517 -0.0085982028 0.18414081 -515.62951 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10453 -515.62951 -515.62951 0.078539043 0.060074517 -0.0085982028 0.18414081 -515.62951 0 10500 -515.62951 -515.62951 -0.0035315365 0.0080820942 -0.0081970984 -0.010479605 -515.62951 0 10559 -515.62951 -515.62951 0.00013116809 0.00016361969 0.00013249696 9.7387622e-05 -515.62951 0 Loop time of 0.125858 on 1 procs for 106 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629507452 -515.629507453 -515.629507453 Force two-norm initial, final = 0.000162569 2.36612e-07 Force max component initial, final = 0.00014545 1.2924e-07 Final line search alpha, max atom move = 1 1.2924e-07 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1122 | 0.1122 | 0.1122 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031855 | 0.0031855 | 0.0031855 | 0.0 | 2.53 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.09 Other | | 0.01034 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10559 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10559 -515.62951 -515.62951 -0.039045866 -0.029294523 0.0046817182 -0.092524794 -515.62951 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10559 -515.62951 -515.62951 -0.039045866 -0.029294523 0.0046817182 -0.092524794 -515.62951 0 10600 -515.62951 -515.62951 -0.0077654213 -0.0085863656 -0.0079815952 -0.0067283031 -515.62951 0 10700 -515.62951 -515.62951 1.8444459e-07 7.3701486e-07 6.2564806e-07 -8.0932914e-07 -515.62951 0 10800 -515.62951 -515.62951 4.7469475e-09 5.970841e-09 -2.1406838e-08 2.9676839e-08 -515.62951 0 10888 -515.62951 -515.62951 -4.9243109e-09 -9.7722651e-09 3.0030207e-09 -8.0036884e-09 -515.62951 0 Loop time of 0.396307 on 1 procs for 329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629507234 -515.629507234 -515.629507234 Force two-norm initial, final = 8.13393e-05 1.17952e-11 Force max component initial, final = 7.30837e-05 7.71894e-12 Final line search alpha, max atom move = 1 7.71894e-12 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35303 | 0.35303 | 0.35303 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010239 | 0.010239 | 0.010239 | 0.0 | 2.58 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.10 Other | | 0.03259 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10888 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10888 -515.62951 -515.62951 -0.03886586 -0.027668655 0.0042502612 -0.093179187 -515.62951 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10888 -515.62951 -515.62951 -0.03886586 -0.027668655 0.0042502612 -0.093179187 -515.62951 0 10900 -515.62951 -515.62951 4.6645234e-05 0.00022709113 0.00046375598 -0.00055091141 -515.62951 0 11000 -515.62951 -515.62951 7.1773581e-06 7.1160053e-06 8.9712834e-06 5.4447857e-06 -515.62951 0 11100 -515.62951 -515.62951 -3.9745974e-09 -1.0723712e-08 3.9340805e-08 -4.0540885e-08 -515.62951 0 11135 -515.62951 -515.62951 1.0629922e-08 7.953653e-09 -3.4155906e-08 5.8092019e-08 -515.62951 0 Loop time of 0.295978 on 1 procs for 247 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629507109 -515.629507109 -515.629507109 Force two-norm initial, final = 8.14467e-05 5.48903e-11 Force max component initial, final = 7.36006e-05 4.58859e-11 Final line search alpha, max atom move = 1 4.58859e-11 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26343 | 0.26343 | 0.26343 | 0.0 | 89.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075941 | 0.0075941 | 0.0075941 | 0.0 | 2.57 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.10 Other | | 0.0246 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11135 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11135 -515.62951 -515.62951 -0.04000761 -0.028463621 0.0039512906 -0.095510499 -515.62951 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11135 -515.62951 -515.62951 -0.04000761 -0.028463621 0.0039512906 -0.095510499 -515.62951 0 11200 -515.62951 -515.62951 -0.0017756768 -0.0014335396 -0.0022654501 -0.0016280408 -515.62951 0 11300 -515.62951 -515.62951 3.5540327e-07 3.2682152e-06 1.5463476e-06 -3.7483529e-06 -515.62951 0 11400 -515.62951 -515.62951 -5.4609056e-08 -1.0631737e-07 -1.1187644e-07 5.4366641e-08 -515.62951 0 11500 -515.62951 -515.62951 -1.7842447e-08 -4.0069301e-08 -7.8387008e-09 -5.6193383e-09 -515.62951 0 11600 -515.62951 -515.62951 2.3695789e-09 -2.9735217e-09 5.7038034e-09 4.3784551e-09 -515.62951 0 11646 -515.62951 -515.62951 5.8471963e-09 3.2812899e-09 8.1880163e-09 6.0722828e-09 -515.62951 0 Loop time of 0.605347 on 1 procs for 511 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629507078 -515.629507078 -515.629507078 Force two-norm initial, final = 8.32619e-05 8.97711e-12 Force max component initial, final = 7.54421e-05 6.46757e-12 Final line search alpha, max atom move = 1 6.46757e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53955 | 0.53955 | 0.53955 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015615 | 0.015615 | 0.015615 | 0.0 | 2.58 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.10 Other | | 0.04948 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11646 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11646 -515.62951 -515.62951 -0.039045854 -0.025517176 0.0036524948 -0.095272882 -515.62951 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11646 -515.62951 -515.62951 -0.039045854 -0.025517176 0.0036524948 -0.095272882 -515.62951 0 11700 -515.62951 -515.62951 9.7132747e-05 0.00016247505 9.5201004e-05 3.3722184e-05 -515.62951 0 11737 -515.62951 -515.62951 0.00062509726 0.00049816355 0.00096675398 0.00041037425 -515.62951 0 Loop time of 0.107652 on 1 procs for 91 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629507141 -515.629507141 -515.629507141 Force two-norm initial, final = 8.24844e-05 9.27252e-07 Force max component initial, final = 7.52544e-05 7.63622e-07 Final line search alpha, max atom move = 1 7.63622e-07 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096081 | 0.096081 | 0.096081 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027509 | 0.0027509 | 0.0027509 | 0.0 | 2.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.03 Modify | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.10 Other | | 0.008687 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11737 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11737 -515.62951 -515.62951 0.020027776 0.012890246 -0.00082209669 0.048015178 -515.62951 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11737 -515.62951 -515.62951 0.020027776 0.012890246 -0.00082209669 0.048015178 -515.62951 0 11800 -515.62951 -515.62951 -0.0005616553 -0.00016937629 -0.00093342764 -0.00058216196 -515.62951 0 11900 -515.62951 -515.62951 5.9420817e-08 3.0738692e-07 -1.7804428e-07 4.8919806e-08 -515.62951 0 11932 -515.62951 -515.62951 -4.8065363e-08 -3.0005269e-08 -3.2287732e-08 -8.1903088e-08 -515.62951 0 Loop time of 0.238137 on 1 procs for 195 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629507098 -515.629507098 -515.629507098 Force two-norm initial, final = 4.15207e-05 1.13356e-10 Force max component initial, final = 3.79263e-05 6.46938e-11 Final line search alpha, max atom move = 1 6.46938e-11 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21237 | 0.21237 | 0.21237 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061193 | 0.0061193 | 0.0061193 | 0.0 | 2.57 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.09 Other | | 0.01938 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11932 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11932 -515.62951 -515.62951 0.019643083 0.013128757 -0.0018635985 0.047664091 -515.62951 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11932 -515.62951 -515.62951 0.019643083 0.013128757 -0.0018635985 0.047664091 -515.62951 0 12000 -515.62951 -515.62951 -1.9522011e-05 0.00011929318 0.00010275919 -0.0002806184 -515.62951 0 12100 -515.62951 -515.62951 1.743217e-07 1.0142659e-07 3.5563762e-07 6.590089e-08 -515.62951 0 12131 -515.62951 -515.62951 -2.1038903e-08 -1.783054e-08 -3.3119038e-08 -1.2167131e-08 -515.62951 0 Loop time of 0.224967 on 1 procs for 199 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629507078 -515.629507078 -515.629507078 Force two-norm initial, final = 4.13355e-05 3.28517e-11 Force max component initial, final = 3.7649e-05 2.61601e-11 Final line search alpha, max atom move = 1 2.61601e-11 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20128 | 0.20128 | 0.20128 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057218 | 0.0057218 | 0.0057218 | 0.0 | 2.54 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.09 Other | | 0.0177 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12131 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12131 -515.62951 -515.62951 0.019883558 0.013865413 -0.001938309 0.047723571 -515.62951 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12131 -515.62951 -515.62951 0.019883558 0.013865413 -0.001938309 0.047723571 -515.62951 0 12200 -515.62951 -515.62951 -0.0005768373 -9.6093858e-05 -0.0013173359 -0.00031708211 -515.62951 0 12300 -515.62951 -515.62951 -1.4994759e-07 -1.1626955e-06 1.1791811e-06 -4.6632835e-07 -515.62951 0 12365 -515.62951 -515.62951 -4.1190482e-09 -1.0186584e-09 -6.5751156e-09 -4.7633707e-09 -515.62951 0 Loop time of 0.267321 on 1 procs for 234 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629507082 -515.629507082 -515.629507082 Force two-norm initial, final = 4.153e-05 6.65914e-12 Force max component initial, final = 3.7696e-05 5.19357e-12 Final line search alpha, max atom move = 1 5.19357e-12 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23867 | 0.23867 | 0.23867 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068924 | 0.0068924 | 0.0068924 | 0.0 | 2.58 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.09 Other | | 0.02147 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12365 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12365 -515.62951 -515.62951 -0.0099718537 -0.0070243207 0.00097847784 -0.023869718 -515.62951 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12365 -515.62951 -515.62951 -0.0099718537 -0.0070243207 0.00097847784 -0.023869718 -515.62951 0 12400 -515.62951 -515.62951 -0.00032305622 3.0157697e-05 -8.4127195e-05 -0.00091519918 -515.62951 0 12500 -515.62951 -515.62951 3.1821971e-07 4.1779202e-07 -3.9721684e-07 9.3408395e-07 -515.62951 0 12600 -515.62951 -515.62951 -2.9493491e-09 -2.7582482e-08 6.7143534e-09 1.2020082e-08 -515.62951 0 12700 -515.62951 -515.62951 -2.413542e-09 -2.4794077e-09 -1.99103e-09 -2.7701884e-09 -515.62951 0 12721 -515.62951 -515.62951 1.2856955e-09 7.9071249e-10 3.0608594e-10 2.760288e-09 -515.62951 0 Loop time of 0.437201 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629507077 -515.629507077 -515.629507077 Force two-norm initial, final = 2.07901e-05 2.82318e-12 Force max component initial, final = 1.88543e-05 2.1803e-12 Final line search alpha, max atom move = 1 2.1803e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38927 | 0.38927 | 0.38927 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011344 | 0.011344 | 0.011344 | 0.0 | 2.59 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.10 Other | | 0.03609 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12721 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12721 -515.62951 -515.62951 -0.009911737 -0.0068401689 0.00095980832 -0.023854851 -515.62951 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12721 -515.62951 -515.62951 -0.009911737 -0.0068401689 0.00095980832 -0.023854851 -515.62951 0 12800 -515.62951 -515.62951 -3.7866019e-05 -7.3015898e-05 -0.00043702573 0.00039644357 -515.62951 0 12815 -515.62951 -515.62951 -1.6814966e-08 -1.7042007e-07 -2.1943921e-06 2.3143672e-06 -515.62951 0 Loop time of 0.122211 on 1 procs for 94 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629507078 -515.629507078 -515.629507078 Force two-norm initial, final = 2.07406e-05 4.21536e-09 Force max component initial, final = 1.88425e-05 1.82808e-09 Final line search alpha, max atom move = 1 1.82808e-09 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10844 | 0.10844 | 0.10844 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032513 | 0.0032513 | 0.0032513 | 0.0 | 2.66 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.09 Other | | 0.01039 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4825 ave 4825 max 4825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25260 ave 25260 max 25260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25260 Ave neighs/atom = 217.759 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:15 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************